Wall clock time and date at job start Mon Jan 13 2020 22:48:56 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21918 * 1 3 3 O 1.21927 * 120.00090 * 2 1 4 4 C 1.50696 * 119.99978 * 179.97438 * 2 1 3 5 5 C 1.50699 * 109.24007 * 0.02562 * 4 2 1 6 6 O 1.21282 * 120.00398 * 112.25284 * 5 4 2 7 7 N 1.34777 * 119.99902 * 292.52731 * 5 4 2 8 8 C 1.47542 * 125.65666 * 354.78939 * 7 5 4 9 9 C 1.55391 * 104.87142 * 155.96521 * 8 7 5 10 10 C 1.53950 * 101.31586 * 36.07389 * 9 8 7 11 11 C 1.52507 * 115.78622 * 94.90659 * 10 9 8 12 12 C 1.54015 * 86.67949 * 93.33682 * 11 10 9 13 13 C 1.53001 * 113.64165 * 139.09102 * 12 11 10 14 Xx 1.57001 * 109.46962 * 87.21260 * 13 12 11 15 14 O 1.42005 * 120.00066 * 359.97438 * 14 13 12 16 15 O 1.42006 * 120.00151 * 179.97438 * 14 13 12 17 16 C 1.52498 * 115.80115 * 196.41537 * 10 9 8 18 17 C 1.47337 * 125.66513 * 175.09899 * 7 5 4 19 18 C 1.52587 * 109.24296 * 119.44176 * 4 2 1 20 19 C 1.52967 * 110.02645 * 190.29317 * 19 4 2 21 20 S 1.81672 * 108.97331 * 296.32004 * 20 19 4 22 21 O 1.42099 * 108.66084 * 299.96622 * 21 20 19 23 22 O 1.42098 * 108.74650 * 168.65857 * 21 20 19 24 23 C 1.81671 * 101.30650 * 54.29903 * 21 20 19 25 24 C 1.52594 * 109.24626 * 240.55971 * 4 2 1 26 25 H 1.08993 * 110.33996 * 274.95223 * 8 7 5 27 26 H 1.09004 * 110.33136 * 37.19619 * 8 7 5 28 27 H 1.08993 * 111.25127 * 278.00626 * 9 8 7 29 28 H 1.08997 * 110.91511 * 154.00078 * 9 8 7 30 29 H 1.09005 * 113.67838 * 207.78267 * 11 10 9 31 30 H 1.08998 * 113.67777 * 338.88611 * 11 10 9 32 31 H 1.08998 * 113.57477 * 269.85730 * 12 11 10 33 32 H 1.09001 * 109.47032 * 207.20824 * 13 12 11 34 33 H 1.09004 * 109.47535 * 327.21273 * 13 12 11 35 34 H 0.96701 * 114.00012 * 179.97438 * 15 14 13 36 35 H 0.96694 * 113.99724 * 180.02562 * 16 14 13 37 36 H 1.08999 * 113.68064 * 21.12681 * 17 10 9 38 37 H 1.09008 * 113.67944 * 152.23016 * 17 10 9 39 38 H 1.09002 * 109.97403 * 301.32417 * 18 7 5 40 39 H 1.09004 * 109.97321 * 62.60353 * 18 7 5 41 40 H 1.08996 * 109.38600 * 310.40592 * 19 4 2 42 41 H 1.09000 * 109.38507 * 70.09304 * 19 4 2 43 42 H 1.09000 * 109.56087 * 176.47054 * 20 19 4 44 43 H 1.09004 * 109.56292 * 56.16739 * 20 19 4 45 44 H 1.09003 * 109.54602 * 185.84911 * 24 21 20 46 45 H 1.08998 * 109.54882 * 65.56186 * 24 21 20 47 46 H 1.09001 * 109.37881 * 289.91153 * 25 4 2 48 47 H 1.08992 * 109.38269 * 49.58990 * 25 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9888 -2.4465 0.0005 6 8 0.8944 -3.1658 -0.9715 7 7 0.2097 -2.6647 1.0784 8 6 0.2902 -1.9371 2.3593 9 6 -1.1204 -2.0883 2.9933 10 6 -1.4949 -3.5172 2.5596 11 6 -1.1926 -4.6181 3.5708 12 6 -2.6388 -4.4350 4.0679 13 6 -3.3490 -5.7519 4.3878 14 8 -2.2161 -5.3417 6.6811 15 8 -3.5968 -7.3584 6.4049 16 6 -2.9721 -3.8789 2.6709 17 6 -0.8596 -3.6738 1.1754 18 6 2.8374 -1.3871 -1.2540 19 6 3.4097 -2.7977 -1.4044 20 16 4.5091 -3.1420 0.0003 21 8 5.5604 -2.1860 -0.0002 22 8 4.8282 -4.5267 0.0018 23 6 3.4103 -2.7971 1.4054 24 6 2.8374 -1.3861 1.2552 25 1 1.0476 -2.3851 3.0025 26 1 0.5152 -0.8850 2.1838 27 1 -1.8185 -1.3592 2.5823 28 1 -1.0693 -2.0098 4.0793 29 1 -1.0059 -5.5910 3.1160 30 1 -0.4381 -4.3411 4.3071 31 1 -2.7357 -3.6979 4.8650 32 1 -4.4240 -5.6254 4.2593 33 1 -2.9916 -6.5306 3.7139 34 1 -2.0865 -5.6767 7.5789 35 1 -3.3536 -7.5275 7.3254 36 1 -3.6345 -3.0135 2.6907 37 1 -3.2907 -4.6419 1.9606 38 1 -1.6067 -3.5003 0.4009 39 1 -0.4386 -4.6737 1.0698 40 1 2.2308 -1.1488 -2.1276 41 1 3.6554 -0.6708 -1.1770 42 1 3.9741 -2.8652 -2.3345 43 1 2.5956 -3.5225 -1.4167 44 1 3.9753 -2.8643 2.3352 45 1 2.5964 -3.5219 1.4184 46 1 3.6553 -0.6698 1.1776 47 1 2.2308 -1.1469 2.1287 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850864.mol2 48 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:48:56 Heat of formation + Delta-G solvation = -108.027766 kcal Electronic energy + Delta-G solvation = -35586.487805 eV Core-core repulsion = 30711.634611 eV Total energy + Delta-G solvation = -4874.853194 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 361.152 amu Computer time = 4.34 seconds Orbital eigenvalues (eV) -41.32179 -40.07108 -37.33211 -36.76355 -36.22460 -35.78252 -35.04714 -32.63346 -31.91184 -31.70412 -31.17644 -30.85726 -29.47745 -28.27801 -26.69001 -26.48022 -23.79590 -23.08353 -21.94051 -21.09419 -19.74856 -19.10158 -18.56686 -18.10766 -16.63380 -16.45201 -16.22357 -16.04726 -15.88609 -15.42712 -15.35788 -15.01369 -14.65438 -14.34338 -14.25347 -14.01470 -13.86924 -13.71293 -13.46613 -13.24047 -13.19861 -12.94774 -12.92702 -12.63631 -12.44203 -12.29308 -12.23335 -12.01783 -11.90878 -11.82667 -11.76505 -11.61614 -11.37776 -11.30274 -10.92249 -10.86116 -10.78507 -10.67567 -10.42554 -9.91696 -9.81716 -9.63308 -9.15183 -8.80352 -8.31134 -7.99114 -7.86883 -7.46316 -5.18270 -1.54470 0.30870 2.88782 3.02277 3.24359 3.35030 3.45454 3.66658 3.81719 3.85745 4.00440 4.10081 4.22253 4.29020 4.61432 4.64072 4.74576 4.81598 4.91434 4.98150 5.02116 5.08625 5.15116 5.19102 5.27633 5.31245 5.43767 5.48346 5.57573 5.59900 5.63962 5.67847 5.76171 5.78254 5.85704 5.93445 6.03141 6.13244 6.15047 6.28441 6.30070 6.52031 6.56532 6.66891 7.64166 7.82444 7.82504 8.57643 10.10926 10.50041 Molecular weight = 361.15amu Principal moments of inertia in cm(-1) A = 0.013058 B = 0.003390 C = 0.003011 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2143.683013 B = 8257.410823 C = 9295.870335 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.519 3.481 3 O -0.672 6.672 4 C -0.168 4.168 5 C 0.569 3.431 6 O -0.553 6.553 7 N -0.600 5.600 8 C 0.098 3.902 9 C -0.110 4.110 10 C -0.093 4.093 11 C -0.116 4.116 12 C -0.168 4.168 13 C 0.388 3.612 14 O -0.709 6.709 15 O -0.743 6.743 16 C -0.087 4.087 17 C 0.125 3.875 18 C -0.065 4.065 19 C -0.614 4.614 20 S 2.406 3.594 21 O -0.942 6.942 22 O -0.956 6.956 23 C -0.609 4.609 24 C -0.095 4.095 25 H 0.066 0.934 26 H 0.098 0.902 27 H 0.090 0.910 28 H 0.085 0.915 29 H 0.095 0.905 30 H 0.091 0.909 31 H 0.146 0.854 32 H 0.137 0.863 33 H 0.138 0.862 34 H 0.325 0.675 35 H 0.325 0.675 36 H 0.103 0.897 37 H 0.100 0.900 38 H 0.073 0.927 39 H 0.069 0.931 40 H 0.086 0.914 41 H 0.091 0.909 42 H 0.129 0.871 43 H 0.167 0.833 44 H 0.135 0.865 45 H 0.125 0.875 46 H 0.099 0.901 47 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.807 -9.124 4.583 11.746 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.588 6.588 2 C 0.351 3.649 3 O -0.586 6.586 4 C -0.173 4.173 5 C 0.361 3.639 6 O -0.433 6.433 7 N -0.332 5.332 8 C -0.025 4.025 9 C -0.147 4.147 10 C -0.093 4.093 11 C -0.153 4.153 12 C -0.186 4.186 13 C 0.346 3.654 14 O -0.539 6.539 15 O -0.574 6.574 16 C -0.124 4.124 17 C 0.002 3.998 18 C -0.104 4.104 19 C -0.745 4.745 20 S 2.590 3.410 21 O -0.939 6.939 22 O -0.953 6.953 23 C -0.738 4.738 24 C -0.133 4.133 25 H 0.084 0.916 26 H 0.116 0.884 27 H 0.109 0.891 28 H 0.103 0.897 29 H 0.113 0.887 30 H 0.110 0.890 31 H 0.163 0.837 32 H 0.155 0.845 33 H 0.156 0.844 34 H 0.159 0.841 35 H 0.159 0.841 36 H 0.121 0.879 37 H 0.118 0.882 38 H 0.091 0.909 39 H 0.087 0.913 40 H 0.105 0.895 41 H 0.110 0.890 42 H 0.147 0.853 43 H 0.184 0.816 44 H 0.153 0.847 45 H 0.143 0.857 46 H 0.117 0.883 47 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges -5.401 -8.993 2.546 10.794 hybrid contribution -0.411 -0.654 1.751 1.914 sum -5.812 -9.647 4.298 12.055 Atomic orbital electron populations 1.90711 1.16821 1.89522 1.61786 1.17453 0.86054 0.84271 0.77138 1.90715 1.73797 1.32270 1.61788 1.22509 0.97203 1.01626 0.95988 1.20002 0.80326 0.83361 0.80233 1.90420 1.69869 1.49608 1.33425 1.48110 1.34952 1.36243 1.13907 1.22657 0.96388 0.99353 0.84102 1.22600 0.97505 0.93739 1.00895 1.21939 0.94382 0.97106 0.95897 1.23093 0.95441 0.98924 0.97864 1.24087 0.99455 0.96549 0.98495 1.32035 1.01104 0.95519 0.36771 1.93464 1.78883 1.51065 1.30494 1.93420 1.77840 1.56880 1.29231 1.23069 0.98138 1.01440 0.89757 1.21611 0.90480 0.92518 0.95156 1.20785 0.99491 0.91976 0.98113 1.30591 1.16891 1.09266 1.17707 1.08222 0.77857 0.74977 0.79927 1.93559 1.51256 1.63088 1.85978 1.93542 1.83164 1.32247 1.86342 1.30319 1.16205 1.07115 1.20167 1.21387 1.00883 0.92172 0.98887 0.91583 0.88413 0.89122 0.89668 0.88708 0.89001 0.83652 0.84509 0.84436 0.84066 0.84107 0.87897 0.88208 0.90898 0.91327 0.89543 0.89033 0.85309 0.81617 0.84669 0.85695 0.88271 0.88702 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 50. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.67 -20.07 15.83 -20.22 -0.32 -20.39 16 2 C 0.52 14.30 5.36 36.00 0.19 14.50 16 3 O -0.67 -20.71 17.76 -20.23 -0.36 -21.07 16 4 C -0.17 -3.59 0.42 -157.23 -0.07 -3.65 16 5 C 0.57 11.47 3.93 -10.99 -0.04 11.42 16 6 O -0.55 -11.72 13.62 5.56 0.08 -11.65 16 7 N -0.60 -9.91 2.78 -170.61 -0.48 -10.39 16 8 C 0.10 1.42 4.65 -2.20 -0.01 1.41 16 9 C -0.11 -1.18 6.27 -24.97 -0.16 -1.33 16 10 C -0.09 -0.76 0.93 -154.49 -0.14 -0.91 16 11 C -0.12 -0.79 6.87 -26.45 -0.18 -0.97 16 12 C -0.17 -0.82 3.18 -89.59 -0.29 -1.11 16 13 C 0.39 1.65 9.53 37.16 0.35 2.00 16 14 O -0.71 -10.76 16.53 -57.73 -0.95 -11.72 16 15 O -0.74 -12.15 17.78 -57.73 -1.03 -13.18 16 16 C -0.09 -0.36 6.96 -26.46 -0.18 -0.54 16 17 C 0.13 1.52 6.37 -3.53 -0.02 1.50 16 18 C -0.06 -1.30 4.23 -26.96 -0.11 -1.41 16 19 C -0.61 -10.21 5.98 37.14 0.22 -9.99 16 20 S 2.41 38.88 5.30 -107.50 -0.57 38.31 16 21 O -0.94 -17.53 17.94 -57.82 -1.04 -18.56 16 22 O -0.96 -17.30 18.11 -57.82 -1.05 -18.34 16 23 C -0.61 -8.80 5.99 37.17 0.22 -8.57 16 24 C -0.10 -1.69 3.89 -26.92 -0.10 -1.79 16 25 H 0.07 0.81 7.48 -51.93 -0.39 0.42 16 26 H 0.10 1.79 4.87 -51.93 -0.25 1.54 16 27 H 0.09 1.09 8.14 -51.93 -0.42 0.67 16 28 H 0.08 0.75 8.06 -51.93 -0.42 0.33 16 29 H 0.09 0.51 7.77 -51.93 -0.40 0.11 16 30 H 0.09 0.79 8.12 -51.93 -0.42 0.37 16 31 H 0.15 0.96 7.73 -51.93 -0.40 0.56 16 32 H 0.14 0.06 8.14 -51.93 -0.42 -0.36 16 33 H 0.14 0.15 7.85 -51.93 -0.41 -0.26 16 34 H 0.33 4.55 8.90 45.56 0.41 4.95 16 35 H 0.33 4.75 8.90 45.56 0.41 5.16 16 36 H 0.10 0.39 8.12 -51.93 -0.42 -0.03 16 37 H 0.10 0.18 8.10 -51.92 -0.42 -0.24 16 38 H 0.07 0.95 8.09 -51.93 -0.42 0.53 16 39 H 0.07 0.75 7.86 -51.93 -0.41 0.34 16 40 H 0.09 1.82 8.09 -51.93 -0.42 1.40 16 41 H 0.09 1.79 8.01 -51.93 -0.42 1.38 16 42 H 0.13 1.79 8.14 -51.93 -0.42 1.37 16 43 H 0.17 2.89 4.89 -52.00 -0.25 2.63 16 44 H 0.14 1.52 8.14 -51.93 -0.42 1.10 16 45 H 0.12 1.71 6.59 -51.93 -0.34 1.37 16 46 H 0.10 1.79 8.01 -51.93 -0.42 1.38 16 47 H 0.09 1.57 4.45 -51.93 -0.23 1.34 16 LS Contribution 374.69 15.07 5.65 5.65 Total: -1.00 -47.02 374.69 -7.71 -54.73 By element: Atomic # 1 Polarization: 33.38 SS G_CDS: -7.32 Total: 26.05 kcal Atomic # 6 Polarization: 0.88 SS G_CDS: -0.32 Total: 0.56 kcal Atomic # 7 Polarization: -9.91 SS G_CDS: -0.48 Total: -10.39 kcal Atomic # 8 Polarization: -110.24 SS G_CDS: -4.67 Total: -114.91 kcal Atomic # 16 Polarization: 38.88 SS G_CDS: -0.57 Total: 38.31 kcal Total LS contribution 5.65 Total: 5.65 kcal Total: -47.02 -7.71 -54.73 kcal The number of atoms in the molecule is 47 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300009850864.mol2 48 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute -53.296 kcal (2) G-P(sol) polarization free energy of solvation -47.020 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -100.315 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.713 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.732 kcal (6) G-S(sol) free energy of system = (1) + (5) -108.028 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.34 seconds