Wall clock time and date at job start Mon Jan 13 2020 22:02:59 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 1.21916 * 1 3 3 O 1.21923 * 119.99773 * 2 1 4 4 C 1.50701 * 120.00452 * 179.97438 * 2 1 3 5 5 C 1.50707 * 109.23537 * 6.25906 * 4 2 1 6 6 O 1.21277 * 120.00169 * 248.21451 * 5 4 2 7 7 N 1.34776 * 119.99843 * 68.21767 * 5 4 2 8 8 C 1.47604 * 118.64163 * 353.55260 * 7 5 4 9 9 C 1.53951 * 112.14042 * 222.12922 * 8 7 5 10 10 C 1.50879 * 110.09578 * 40.57132 * 9 8 7 11 11 C 1.52575 * 109.35939 * 268.11189 * 10 9 8 12 Xx 1.56995 * 108.51352 * 206.26162 * 11 10 9 13 12 O 1.42001 * 119.99949 * 150.00064 * 12 11 10 14 13 O 1.42002 * 120.00245 * 330.00418 * 12 11 10 15 14 C 1.47090 * 114.32276 * 85.00988 * 11 10 9 16 15 C 1.44578 * 118.64397 * 173.53766 * 7 5 4 17 16 C 1.52587 * 109.24146 * 125.69755 * 4 2 1 18 17 C 1.52966 * 110.02170 * 190.29552 * 17 4 2 19 18 S 1.81674 * 108.97418 * 296.32013 * 18 17 4 20 19 O 1.42102 * 108.66214 * 299.97044 * 19 18 17 21 20 O 1.42097 * 108.66183 * 168.63057 * 19 18 17 22 21 C 1.81672 * 101.30678 * 54.30061 * 19 18 17 23 22 C 1.52588 * 109.24453 * 246.81938 * 4 2 1 24 23 H 1.09000 * 108.94757 * 101.45057 * 8 7 5 25 24 H 1.09000 * 108.88001 * 342.77027 * 8 7 5 26 25 H 1.09000 * 109.37192 * 280.37806 * 9 8 7 27 26 H 1.09004 * 109.36615 * 160.76235 * 9 8 7 28 27 H 1.09002 * 109.49276 * 148.15020 * 10 9 8 29 28 H 1.09000 * 109.50847 * 28.09024 * 10 9 8 30 29 H 1.08998 * 108.51306 * 323.91301 * 11 10 9 31 30 H 0.96702 * 114.00019 * 180.02562 * 13 12 11 32 31 H 0.96698 * 113.99556 * 359.97438 * 14 12 11 33 32 H 1.09000 * 109.33430 * 57.45849 * 15 11 10 34 33 H 1.09005 * 109.33085 * 176.93920 * 15 11 10 35 34 H 1.09003 * 109.44889 * 209.30975 * 16 7 5 36 35 H 1.09005 * 109.44269 * 329.22921 * 16 7 5 37 36 H 1.09001 * 109.38546 * 310.41105 * 17 4 2 38 37 H 1.08999 * 109.38242 * 70.09639 * 17 4 2 39 38 H 1.09004 * 109.55857 * 176.47671 * 18 17 4 40 39 H 1.08998 * 109.64431 * 56.22183 * 18 17 4 41 40 H 1.08996 * 109.55005 * 185.84015 * 22 19 18 42 41 H 1.09009 * 109.54458 * 65.55632 * 22 19 18 43 42 H 1.08995 * 109.38085 * 289.90660 * 23 4 2 44 43 H 1.08996 * 109.38223 * 49.59373 * 23 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 1.8287 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 0.9962 -2.4424 -0.1540 6 8 0.8057 -3.2077 0.7673 7 7 0.3345 -2.6091 -1.3163 8 6 0.4783 -1.5815 -2.3660 9 6 -0.8633 -1.2566 -3.0476 10 6 -1.9673 -1.2043 -2.0205 11 6 -2.6123 -2.5818 -1.9007 12 8 -5.0890 -3.3330 -1.7905 13 8 -4.4310 -1.2982 -0.5757 14 6 -1.9216 -3.4959 -0.9782 15 6 -0.4866 -3.7873 -1.4835 16 6 2.9522 -1.3207 -1.1694 17 6 3.5399 -2.7224 -1.3417 18 16 4.5027 -3.1455 0.1396 19 8 5.5469 -2.1935 0.2905 20 8 4.8223 -4.5293 0.0943 21 6 3.2753 -2.8750 1.4515 22 6 2.7153 -1.4564 1.3250 23 1 1.1799 -1.9404 -3.1190 24 1 0.8765 -0.6717 -1.9168 25 1 -1.0909 -2.0275 -3.7838 26 1 -0.7898 -0.2914 -3.5488 27 1 -2.7180 -0.4770 -2.3301 28 1 -1.5533 -0.9113 -1.0557 29 1 -2.6332 -3.0413 -2.8888 30 1 -5.9680 -3.1368 -1.4382 31 1 -3.6862 -0.7176 -0.3679 32 1 -1.8704 -3.0401 0.0106 33 1 -2.4779 -4.4311 -0.9131 34 1 -0.5214 -4.0587 -2.5387 35 1 -0.0600 -4.6111 -0.9111 36 1 2.4301 -1.0335 -2.0821 37 1 3.7573 -0.6117 -0.9766 38 1 4.1898 -2.7405 -2.2166 39 1 2.7336 -3.4443 -1.4713 40 1 3.7501 -2.9943 2.4253 41 1 2.4656 -3.5974 1.3479 42 1 3.5350 -0.7391 1.3641 43 1 2.0283 -1.2638 2.1489 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850728.mol2 44 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 22:02:59 Heat of formation + Delta-G solvation = -134.328237 kcal Electronic energy + Delta-G solvation = -33105.848266 eV Core-core repulsion = 28513.618358 eV Total energy + Delta-G solvation = -4592.229908 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.136 amu Computer time = 6.77 seconds Orbital eigenvalues (eV) -41.38259 -38.51198 -37.51221 -36.90256 -35.90460 -35.32548 -34.20917 -33.15301 -32.67598 -31.51701 -31.15041 -30.96173 -28.50579 -26.98051 -25.60586 -23.52724 -22.94405 -21.35188 -20.68858 -19.81138 -18.74443 -18.47075 -16.84480 -16.80125 -16.31560 -16.17312 -15.95562 -15.39491 -15.05395 -14.83514 -14.51939 -14.31960 -14.20678 -13.87563 -13.61066 -13.52655 -13.42539 -13.20073 -13.06062 -12.77514 -12.69094 -12.65648 -12.18267 -12.10468 -11.96776 -11.90069 -11.82912 -11.61704 -11.55152 -11.43078 -11.18597 -10.97636 -10.95940 -10.57351 -9.77657 -9.54959 -9.40055 -9.36382 -8.84238 -8.18795 -8.16456 -8.05087 -7.67864 -4.87876 -0.91460 0.16935 2.64170 2.77772 2.90127 3.72730 3.86643 4.04821 4.08204 4.19858 4.32930 4.41116 4.56258 4.58410 4.65515 4.71322 4.81514 4.86707 4.95257 5.00674 5.12103 5.20386 5.24260 5.34200 5.42233 5.47003 5.56867 5.57573 5.73335 5.74823 5.84067 5.90624 5.93632 6.09143 6.13537 6.34038 6.34908 6.41828 6.54835 7.20908 7.95892 8.22338 8.27119 9.91076 10.27410 Molecular weight = 335.14amu Principal moments of inertia in cm(-1) A = 0.018105 B = 0.005006 C = 0.004584 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1546.136266 B = 5592.444453 C = 6106.316307 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.518 3.482 3 O -0.663 6.663 4 C -0.174 4.174 5 C 0.553 3.447 6 O -0.535 6.535 7 N -0.609 5.609 8 C 0.088 3.912 9 C -0.114 4.114 10 C -0.190 4.190 11 C 0.349 3.651 12 O -0.694 6.694 13 O -0.705 6.705 14 C -0.205 4.205 15 C 0.146 3.854 16 C -0.100 4.100 17 C -0.609 4.609 18 S 2.406 3.594 19 O -0.940 6.940 20 O -0.955 6.955 21 C -0.614 4.614 22 C -0.066 4.066 23 H 0.072 0.928 24 H 0.123 0.877 25 H 0.069 0.931 26 H 0.108 0.892 27 H 0.116 0.884 28 H 0.150 0.850 29 H 0.127 0.873 30 H 0.331 0.669 31 H 0.310 0.690 32 H 0.116 0.884 33 H 0.117 0.883 34 H 0.090 0.910 35 H 0.119 0.881 36 H 0.098 0.902 37 H 0.102 0.898 38 H 0.136 0.864 39 H 0.124 0.876 40 H 0.130 0.870 41 H 0.165 0.835 42 H 0.092 0.908 43 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.258 -7.658 -8.308 12.916 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 -0.585 6.585 2 C 0.350 3.650 3 O -0.576 6.576 4 C -0.180 4.180 5 C 0.344 3.656 6 O -0.413 6.413 7 N -0.341 5.341 8 C -0.033 4.033 9 C -0.152 4.152 10 C -0.226 4.226 11 C 0.322 3.678 12 O -0.525 6.525 13 O -0.530 6.530 14 C -0.243 4.243 15 C 0.021 3.979 16 C -0.138 4.138 17 C -0.738 4.738 18 S 2.589 3.411 19 O -0.937 6.937 20 O -0.952 6.952 21 C -0.745 4.745 22 C -0.105 4.105 23 H 0.090 0.910 24 H 0.140 0.860 25 H 0.087 0.913 26 H 0.126 0.874 27 H 0.134 0.866 28 H 0.168 0.832 29 H 0.145 0.855 30 H 0.165 0.835 31 H 0.141 0.859 32 H 0.134 0.866 33 H 0.135 0.865 34 H 0.108 0.892 35 H 0.137 0.863 36 H 0.117 0.883 37 H 0.120 0.880 38 H 0.154 0.846 39 H 0.142 0.858 40 H 0.149 0.851 41 H 0.182 0.818 42 H 0.110 0.890 43 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 6.965 -8.585 -8.225 13.779 hybrid contribution -1.566 0.346 0.438 1.663 sum 5.398 -8.239 -7.787 12.556 Atomic orbital electron populations 1.90604 1.16625 1.89344 1.61976 1.17417 0.86081 0.84250 0.77227 1.90755 1.73646 1.32052 1.61191 1.22617 0.97219 1.01795 0.96388 1.20564 0.80105 0.84270 0.80618 1.90472 1.65775 1.46794 1.38213 1.47735 1.47302 1.22030 1.17029 1.22720 0.96750 0.93663 0.90203 1.21620 0.92790 1.04444 0.96305 1.22687 0.97473 0.95014 1.07465 1.30620 0.45540 0.97520 0.94095 1.93387 1.27492 1.55002 1.76569 1.93978 1.30570 1.49151 1.79334 1.22552 0.95669 1.02139 1.03935 1.21315 0.84651 0.89493 1.02431 1.21511 0.99936 0.92585 0.99733 1.30305 1.14846 1.07363 1.21319 1.08265 0.78009 0.75012 0.79793 1.93570 1.51720 1.63284 1.85140 1.93552 1.83159 1.32201 1.86257 1.30598 1.18005 1.08746 1.17131 1.20797 1.00709 0.91895 0.97070 0.91002 0.85968 0.91278 0.87404 0.86625 0.83218 0.85541 0.83532 0.85877 0.86580 0.86534 0.89168 0.86264 0.88337 0.87994 0.84567 0.85757 0.85142 0.81782 0.88958 0.89289 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 92. 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 -17.10 13.30 -20.22 -0.27 -17.37 16 2 C 0.52 12.45 4.73 36.01 0.17 12.63 16 3 O -0.66 -18.42 17.73 -20.23 -0.36 -18.78 16 4 C -0.17 -3.19 0.43 -157.23 -0.07 -3.26 16 5 C 0.55 9.19 3.72 -10.98 -0.04 9.15 16 6 O -0.53 -9.56 12.82 5.56 0.07 -9.49 16 7 N -0.61 -7.76 1.83 -172.50 -0.31 -8.08 16 8 C 0.09 1.02 3.69 -2.94 -0.01 1.01 16 9 C -0.11 -1.08 5.71 -27.30 -0.16 -1.24 16 10 C -0.19 -2.49 3.85 -28.01 -0.11 -2.60 16 11 C 0.35 4.45 4.82 -29.78 -0.14 4.31 16 12 O -0.69 -15.24 17.78 -57.73 -1.03 -16.27 16 13 O -0.71 -16.86 17.50 -57.73 -1.01 -17.87 16 14 C -0.20 -2.46 5.74 -28.56 -0.16 -2.62 16 15 C 0.15 1.40 5.33 -4.06 -0.02 1.38 16 16 C -0.10 -1.47 3.91 -26.96 -0.11 -1.57 16 17 C -0.61 -7.10 6.07 37.14 0.23 -6.88 16 18 S 2.41 33.90 5.31 -107.50 -0.57 33.33 16 19 O -0.94 -15.85 17.94 -57.81 -1.04 -16.89 16 20 O -0.95 -15.52 18.10 -57.81 -1.05 -16.56 16 21 C -0.61 -8.93 5.98 37.17 0.22 -8.71 16 22 C -0.07 -1.16 4.30 -26.93 -0.12 -1.28 16 23 H 0.07 0.59 7.52 -51.93 -0.39 0.19 16 24 H 0.12 1.91 3.08 -51.93 -0.16 1.75 16 25 H 0.07 0.41 7.32 -51.93 -0.38 0.03 16 26 H 0.11 0.93 8.14 -51.93 -0.42 0.51 16 27 H 0.12 1.55 7.77 -51.93 -0.40 1.15 16 28 H 0.15 2.61 4.66 -51.93 -0.24 2.37 16 29 H 0.13 1.12 7.35 -51.93 -0.38 0.74 16 30 H 0.33 6.96 9.20 45.56 0.42 7.38 16 31 H 0.31 6.71 7.46 45.56 0.34 7.05 16 32 H 0.12 1.82 8.14 -51.93 -0.42 1.39 16 33 H 0.12 1.28 8.14 -51.93 -0.42 0.85 16 34 H 0.09 0.49 8.06 -51.93 -0.42 0.07 16 35 H 0.12 1.10 7.41 -51.93 -0.38 0.71 16 36 H 0.10 1.28 4.34 -51.93 -0.23 1.05 16 37 H 0.10 1.58 8.01 -51.93 -0.42 1.16 16 38 H 0.14 1.17 8.14 -51.93 -0.42 0.75 16 39 H 0.12 1.28 6.57 -51.93 -0.34 0.94 16 40 H 0.13 1.61 8.14 -51.93 -0.42 1.18 16 41 H 0.16 2.46 4.92 -51.96 -0.26 2.20 16 42 H 0.09 1.61 8.01 -51.93 -0.42 1.19 16 43 H 0.09 1.69 8.09 -51.93 -0.42 1.27 16 LS Contribution 331.07 15.07 4.99 4.99 Total: -1.00 -41.64 331.07 -7.08 -48.71 By element: Atomic # 1 Polarization: 40.15 SS G_CDS: -6.19 Total: 33.96 kcal Atomic # 6 Polarization: 0.63 SS G_CDS: -0.32 Total: 0.32 kcal Atomic # 7 Polarization: -7.76 SS G_CDS: -0.31 Total: -8.08 kcal Atomic # 8 Polarization: -108.56 SS G_CDS: -4.68 Total: -113.24 kcal Atomic # 16 Polarization: 33.90 SS G_CDS: -0.57 Total: 33.33 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -41.64 -7.08 -48.71 kcal The number of atoms in the molecule is 43 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. REAL300009850728.mol2 44 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 -85.614 kcal (2) G-P(sol) polarization free energy of solvation -41.636 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -127.250 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.078 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.714 kcal (6) G-S(sol) free energy of system = (1) + (5) -134.328 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.77 seconds