Wall clock time and date at job start Mon Jan 13 2020 22:43:30 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 C 2 2 C 1.52997 * 1 3 3 C 1.53009 * 109.46713 * 2 1 4 4 C 1.52992 * 109.47371 * 64.11042 * 3 2 1 5 5 C 1.52997 * 109.47216 * 59.99710 * 4 3 2 6 6 C 1.50699 * 109.46756 * 184.11197 * 3 2 1 7 7 O 1.21925 * 120.00095 * 150.00197 * 6 3 2 8 8 O 1.21927 * 120.00154 * 329.71794 * 6 3 2 9 9 C 1.50702 * 109.46793 * 304.10803 * 3 2 1 10 10 O 1.21278 * 119.99786 * 114.17471 * 9 3 2 11 11 N 1.34773 * 119.99913 * 294.16955 * 9 3 2 12 12 C 1.47125 * 125.59436 * 4.94450 * 11 9 3 13 13 C 1.54582 * 107.36077 * 180.93240 * 12 11 9 14 14 C 1.53743 * 102.75018 * 20.84749 * 13 12 11 15 15 C 1.52317 * 116.26850 * 197.34450 * 14 13 12 16 16 C 1.54053 * 86.61350 * 216.60197 * 15 14 13 17 17 C 1.52997 * 113.63822 * 138.95356 * 16 15 14 18 Xx 1.57000 * 109.46939 * 87.16200 * 17 16 15 19 18 O 1.41999 * 119.99723 * 150.00276 * 18 17 16 20 19 O 1.41997 * 120.00468 * 330.00459 * 18 17 16 21 20 C 1.52315 * 116.26024 * 94.99761 * 14 13 12 22 21 C 1.47708 * 125.58893 * 184.63624 * 11 9 3 23 22 H 1.08996 * 109.47129 * 60.00695 * 1 2 3 24 23 H 1.09005 * 109.46637 * 180.02562 * 1 2 3 25 24 H 1.08993 * 109.47648 * 300.00181 * 1 2 3 26 25 H 1.08993 * 109.47648 * 239.99819 * 2 1 3 27 26 H 1.08996 * 109.47129 * 119.99305 * 2 1 3 28 27 H 1.08997 * 109.47197 * 179.97438 * 4 3 2 29 28 H 1.09007 * 109.47346 * 299.99846 * 4 3 2 30 29 H 1.09003 * 109.47400 * 179.97438 * 5 4 3 31 30 H 1.08997 * 109.47242 * 300.00223 * 5 4 3 32 31 H 1.09004 * 109.47144 * 60.00265 * 5 4 3 33 32 H 1.08998 * 109.86871 * 300.37971 * 12 11 9 34 33 H 1.09007 * 109.86944 * 61.49156 * 12 11 9 35 34 H 1.09004 * 110.75674 * 139.15643 * 13 12 11 36 35 H 1.09004 * 110.75891 * 262.34676 * 13 12 11 37 36 H 1.08998 * 113.68353 * 331.03173 * 15 14 13 38 37 H 1.08999 * 113.68673 * 102.17130 * 15 14 13 39 38 H 1.09003 * 113.56940 * 269.69985 * 16 15 14 40 39 H 1.08997 * 109.47755 * 207.16765 * 17 16 15 41 40 H 1.09005 * 109.46704 * 327.16804 * 17 16 15 42 41 H 0.96697 * 114.00154 * 180.02562 * 19 18 17 43 42 H 0.96695 * 114.00325 * 179.97438 * 20 18 17 44 43 H 1.08993 * 113.69067 * 257.83452 * 21 14 13 45 44 H 1.09002 * 113.68583 * 28.97758 * 21 14 13 46 45 H 1.09004 * 110.39892 * 276.23886 * 22 11 9 47 46 H 1.08998 * 110.40030 * 38.64164 * 22 11 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 1.6161 2.1334 1.2976 5 6 2.2087 1.3830 2.4920 6 6 3.5434 1.4438 -0.1019 7 8 4.1167 2.3711 -0.6478 8 8 4.1870 0.5201 0.3662 9 6 1.4561 2.1817 -1.1764 10 8 0.6841 3.0990 -0.9938 11 7 1.7919 1.8233 -2.4315 12 6 2.6309 0.6715 -2.7976 13 6 2.7635 0.6684 -4.3377 14 6 2.4287 2.1221 -4.7100 15 6 2.0674 2.3786 -6.1673 16 6 2.8170 3.7166 -6.0225 17 6 3.6755 4.0735 -7.2376 18 8 3.3992 5.8032 -9.1460 19 8 1.4079 4.5769 -8.3844 20 6 3.6133 3.0652 -4.8757 21 6 1.3728 2.5187 -3.6653 22 1 -0.3633 0.5137 -0.8900 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3634 0.5138 0.8899 25 1 1.8934 -0.5138 -0.8899 26 1 1.8933 -0.5137 0.8900 27 1 1.9797 3.1609 1.2978 28 1 0.5285 2.1325 1.3713 29 1 1.9071 1.8754 3.4165 30 1 1.8455 0.3553 2.4920 31 1 3.2963 1.3839 2.4184 32 1 3.6158 0.7706 -2.3412 33 1 2.1576 -0.2523 -2.4647 34 1 3.7811 0.4176 -4.6374 35 1 2.0491 -0.0223 -4.7856 36 1 2.5390 1.6855 -6.8639 37 1 0.9971 2.4926 -6.3395 38 1 2.1805 4.5400 -5.6982 39 1 4.5051 4.7067 -6.9232 40 1 4.0656 3.1604 -7.6875 41 1 2.7808 6.2240 -9.7588 42 1 0.9532 5.0986 -9.0598 43 1 3.7708 3.7245 -4.0222 44 1 4.5262 2.5681 -5.2036 45 1 0.3834 2.1813 -3.9743 46 1 1.3767 3.5980 -3.5132 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300009850846.mol2 47 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 22:43:30 Heat of formation + Delta-G solvation = -65.710698 kcal Electronic energy + Delta-G solvation = -28842.910096 eV Core-core repulsion = 24774.556327 eV Total energy + Delta-G solvation = -4068.353769 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.96 seconds Orbital eigenvalues (eV) -41.04146 -39.51633 -37.09226 -35.88792 -34.57733 -32.34824 -31.66015 -31.20709 -31.02416 -30.47390 -29.29998 -27.62504 -26.34110 -25.86896 -23.45536 -22.71685 -20.96361 -20.43332 -19.49769 -18.79043 -17.45727 -16.06067 -15.85460 -15.77980 -15.18494 -15.01717 -14.63932 -14.42333 -14.23906 -14.08205 -13.65491 -13.50845 -13.39968 -13.01658 -12.87263 -12.71672 -12.52716 -12.31196 -12.24945 -12.10499 -11.94464 -11.75258 -11.43435 -11.26656 -11.12142 -11.00060 -10.82131 -10.68674 -10.51475 -10.42019 -10.00733 -9.76969 -9.76063 -9.65935 -8.92439 -8.64704 -8.06248 -7.75711 -7.63646 -7.12572 -5.04189 -1.38958 3.38768 3.49850 3.58237 3.65610 3.83297 3.99596 4.20216 4.26986 4.46336 4.81634 4.98799 5.11665 5.16602 5.18852 5.34780 5.40799 5.54413 5.56609 5.65515 5.68245 5.72535 5.74705 5.81581 5.88483 5.93036 5.95450 6.01776 6.07765 6.09373 6.26439 6.35678 6.39372 6.42359 6.49790 6.53773 6.76407 6.79505 6.88674 6.90841 7.06157 7.20831 7.77782 7.96536 8.11236 8.91798 10.35418 10.77742 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.024776 B = 0.004114 C = 0.004013 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1129.832123 B = 6804.733037 C = 6975.046622 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C -0.099 4.099 3 C -0.148 4.148 4 C -0.082 4.082 5 C -0.148 4.148 6 C 0.517 3.483 7 O -0.688 6.688 8 O -0.682 6.682 9 C 0.575 3.425 10 O -0.563 6.563 11 N -0.609 5.609 12 C 0.094 3.906 13 C -0.114 4.114 14 C -0.093 4.093 15 C -0.106 4.106 16 C -0.172 4.172 17 C 0.393 3.607 18 O -0.750 6.750 19 O -0.710 6.710 20 C -0.084 4.084 21 C 0.133 3.867 22 H 0.045 0.955 23 H 0.048 0.952 24 H 0.056 0.944 25 H 0.062 0.938 26 H 0.079 0.921 27 H 0.058 0.942 28 H 0.058 0.942 29 H 0.041 0.959 30 H 0.053 0.947 31 H 0.067 0.933 32 H 0.090 0.910 33 H 0.068 0.932 34 H 0.083 0.917 35 H 0.080 0.920 36 H 0.095 0.905 37 H 0.090 0.910 38 H 0.141 0.859 39 H 0.139 0.861 40 H 0.138 0.862 41 H 0.323 0.677 42 H 0.324 0.676 43 H 0.106 0.894 44 H 0.100 0.900 45 H 0.068 0.932 46 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.663 -4.085 -8.342 9.663 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 C -0.212 4.212 2 C -0.137 4.137 3 C -0.153 4.153 4 C -0.120 4.120 5 C -0.205 4.205 6 C 0.351 3.649 7 O -0.604 6.604 8 O -0.597 6.597 9 C 0.366 3.634 10 O -0.442 6.442 11 N -0.342 5.342 12 C -0.029 4.029 13 C -0.151 4.151 14 C -0.094 4.094 15 C -0.143 4.143 16 C -0.189 4.189 17 C 0.351 3.649 18 O -0.580 6.580 19 O -0.540 6.540 20 C -0.121 4.121 21 C 0.010 3.990 22 H 0.064 0.936 23 H 0.067 0.933 24 H 0.075 0.925 25 H 0.080 0.920 26 H 0.098 0.902 27 H 0.077 0.923 28 H 0.076 0.924 29 H 0.060 0.940 30 H 0.072 0.928 31 H 0.086 0.914 32 H 0.108 0.892 33 H 0.086 0.914 34 H 0.101 0.899 35 H 0.098 0.902 36 H 0.114 0.886 37 H 0.109 0.891 38 H 0.159 0.841 39 H 0.156 0.844 40 H 0.155 0.845 41 H 0.156 0.844 42 H 0.157 0.843 43 H 0.125 0.875 44 H 0.119 0.881 45 H 0.087 0.913 46 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges -1.807 -4.345 -7.121 8.535 hybrid contribution -1.294 0.956 -1.247 2.036 sum -3.101 -3.389 -8.368 9.546 Atomic orbital electron populations 1.21909 0.97015 1.00547 1.01704 1.21440 0.93869 0.95093 1.03270 1.22282 1.05130 0.95108 0.92788 1.21060 0.99510 0.98918 0.92475 1.21818 1.02793 0.99636 0.96262 1.17613 0.84388 0.84181 0.78755 1.90664 1.71906 1.43127 1.54657 1.90651 1.67109 1.43562 1.58415 1.20128 0.78423 0.82521 0.82334 1.90563 1.36819 1.31694 1.85101 1.48197 1.51560 1.29662 1.04825 1.22335 0.97491 0.88951 0.94164 1.22454 1.02540 0.94603 0.95546 1.21907 0.96036 0.96106 0.95319 1.22870 1.02980 0.93606 0.94868 1.24221 1.01574 1.01269 0.91881 1.32148 0.78079 0.86901 0.67758 1.93436 1.34851 1.68732 1.60961 1.93474 1.37805 1.65052 1.57650 1.23084 0.97468 0.97508 0.94058 1.21684 0.95633 0.98280 0.83392 0.93561 0.93251 0.92500 0.91966 0.90204 0.92299 0.92387 0.93965 0.92834 0.91352 0.89154 0.91434 0.89880 0.90160 0.88625 0.89146 0.84132 0.84357 0.84462 0.84358 0.84251 0.87507 0.88122 0.91345 0.90587 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 C -0.15 -2.65 9.34 37.16 0.35 -2.30 16 2 C -0.10 -2.01 4.09 -26.73 -0.11 -2.12 16 3 C -0.15 -3.51 0.28 -156.81 -0.04 -3.55 16 4 C -0.08 -1.84 4.03 -26.74 -0.11 -1.95 16 5 C -0.15 -3.04 9.20 37.16 0.34 -2.70 16 6 C 0.52 14.87 3.70 36.00 0.13 15.00 16 7 O -0.69 -21.76 16.54 -20.23 -0.33 -22.09 16 8 O -0.68 -21.18 16.16 -20.23 -0.33 -21.51 16 9 C 0.57 13.33 4.59 -10.99 -0.05 13.28 16 10 O -0.56 -14.09 16.29 5.56 0.09 -14.00 16 11 N -0.61 -11.74 3.23 -170.77 -0.55 -12.29 16 12 C 0.09 1.60 5.47 -2.87 -0.02 1.59 16 13 C -0.11 -1.28 6.34 -25.51 -0.16 -1.45 16 14 C -0.09 -1.01 0.92 -154.48 -0.14 -1.15 16 15 C -0.11 -0.89 6.91 -26.53 -0.18 -1.07 16 16 C -0.17 -1.36 3.38 -89.56 -0.30 -1.67 16 17 C 0.39 2.60 9.38 37.16 0.35 2.95 16 18 O -0.75 -13.55 17.78 -57.73 -1.03 -14.58 16 19 O -0.71 -11.88 16.98 -57.73 -0.98 -12.86 16 20 C -0.08 -0.75 6.96 -26.53 -0.18 -0.94 16 21 C 0.13 2.01 6.17 -3.00 -0.02 1.99 16 22 H 0.05 0.82 7.10 -51.93 -0.37 0.45 16 23 H 0.05 0.71 8.14 -51.93 -0.42 0.29 16 24 H 0.06 0.96 6.54 -51.93 -0.34 0.62 16 25 H 0.06 1.23 4.98 -51.93 -0.26 0.97 16 26 H 0.08 1.66 6.06 -51.93 -0.31 1.34 16 27 H 0.06 1.43 8.14 -51.93 -0.42 1.01 16 28 H 0.06 1.21 6.43 -51.93 -0.33 0.87 16 29 H 0.04 0.73 8.14 -51.93 -0.42 0.31 16 30 H 0.05 1.02 6.34 -51.93 -0.33 0.69 16 31 H 0.07 1.62 6.63 -51.93 -0.34 1.28 16 32 H 0.09 1.95 5.85 -51.93 -0.30 1.64 16 33 H 0.07 1.12 5.80 -51.93 -0.30 0.82 16 34 H 0.08 0.79 7.99 -51.93 -0.42 0.38 16 35 H 0.08 0.76 8.14 -51.93 -0.42 0.34 16 36 H 0.10 0.59 7.90 -51.93 -0.41 0.18 16 37 H 0.09 0.90 8.12 -51.93 -0.42 0.48 16 38 H 0.14 1.37 8.14 -51.93 -0.42 0.95 16 39 H 0.14 0.52 8.14 -51.93 -0.42 0.09 16 40 H 0.14 0.35 7.85 -51.93 -0.41 -0.05 16 41 H 0.32 5.23 8.90 45.56 0.41 5.63 16 42 H 0.32 4.97 8.90 45.56 0.41 5.38 16 43 H 0.11 1.26 8.13 -51.93 -0.42 0.84 16 44 H 0.10 0.62 8.01 -51.93 -0.42 0.20 16 45 H 0.07 0.96 8.14 -51.93 -0.42 0.54 16 46 H 0.08 1.23 8.05 -51.93 -0.42 0.82 16 LS Contribution 354.36 15.07 5.34 5.34 Total: -1.00 -44.11 354.36 -5.89 -50.00 By element: Atomic # 1 Polarization: 34.02 SS G_CDS: -7.95 Total: 26.06 kcal Atomic # 6 Polarization: 16.07 SS G_CDS: -0.15 Total: 15.92 kcal Atomic # 7 Polarization: -11.74 SS G_CDS: -0.55 Total: -12.29 kcal Atomic # 8 Polarization: -82.46 SS G_CDS: -2.58 Total: -85.04 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -44.11 -5.89 -50.00 kcal The number of atoms in the molecule is 46 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. REAL300009850846.mol2 47 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 -15.709 kcal (2) G-P(sol) polarization free energy of solvation -44.108 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -59.817 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.894 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.002 kcal (6) G-S(sol) free energy of system = (1) + (5) -65.711 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.96 seconds