Wall clock time and date at job start Thu Jan 16 2020 20:02:39 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 1.52998 * 1 3 3 H 1.08998 * 110.91551 * 2 1 4 4 C 1.55390 * 111.18805 * 235.93562 * 2 1 3 5 5 N 1.47425 * 104.87515 * 204.98258 * 4 2 1 6 6 C 1.34773 * 125.64856 * 204.17176 * 5 4 2 7 7 O 1.21555 * 119.99740 * 354.83800 * 6 5 4 8 8 C 1.47855 * 119.99990 * 174.83770 * 6 5 4 9 9 C 1.39721 * 120.12779 * 187.74156 * 8 6 5 10 10 C 1.38061 * 120.23136 * 179.73763 * 9 8 6 11 11 C 1.38134 * 120.27119 * 0.52336 * 10 9 8 12 12 C 1.39603 * 119.89002 * 359.75761 * 11 10 9 13 13 C 1.38832 * 120.25938 * 359.97438 * 12 11 10 14 Xx 1.57062 * 106.89638 * 179.97438 * 12 11 10 15 14 O 1.41999 * 126.47589 * 179.97438 * 14 12 11 16 15 O 1.42089 * 107.04933 * 0.02562 * 14 12 11 17 16 C 1.42647 * 108.81784 * 359.97438 * 16 14 12 18 17 C 1.47020 * 108.69998 * 24.13206 * 5 4 2 19 18 C 1.54318 * 107.27388 * 358.94232 * 18 5 4 20 19 H 1.09005 * 110.71834 * 219.26005 * 19 18 5 21 20 N 1.46499 * 110.72142 * 96.16924 * 19 18 5 22 21 C 1.34780 * 120.00222 * 88.83719 * 21 19 18 23 22 O 1.21603 * 119.99647 * 0.02562 * 22 21 19 24 23 C 1.47506 * 120.00069 * 180.27303 * 22 21 19 25 24 N 1.31173 * 122.58210 * 359.44536 * 24 22 21 26 25 S 1.56196 * 108.93431 * 179.84671 * 25 24 22 27 26 N 1.69336 * 97.40273 * 0.35676 * 26 25 24 28 27 C 1.30927 * 106.29881 * 359.79213 * 27 26 25 29 28 O 1.35787 * 123.73867 * 180.02562 * 28 27 26 30 29 H 1.09000 * 109.47015 * 296.10316 * 1 2 3 31 30 H 1.09003 * 109.47192 * 56.09890 * 1 2 3 32 31 H 1.08997 * 109.47637 * 176.10469 * 1 2 3 33 32 H 1.09003 * 110.33884 * 86.13349 * 4 2 1 34 33 H 1.09000 * 110.44331 * 323.88496 * 4 2 1 35 34 H 1.08012 * 119.88266 * 0.02562 * 9 8 6 36 35 H 1.08005 * 119.86521 * 180.28039 * 10 9 8 37 36 H 1.07999 * 120.20078 * 179.97438 * 13 12 11 38 37 H 0.96697 * 113.99766 * 180.02562 * 15 14 12 39 38 H 1.09004 * 109.49725 * 240.01128 * 17 16 14 40 39 H 1.08997 * 109.46485 * 119.97152 * 17 16 14 41 40 H 1.09002 * 109.88290 * 239.51795 * 18 5 4 42 41 H 1.09005 * 110.00902 * 118.43657 * 18 5 4 43 42 H 0.96994 * 120.00217 * 268.84466 * 21 19 18 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 1 1.9191 1.0182 0.0000 4 6 2.0916 -0.8115 -1.2002 5 7 3.4326 -1.2462 -0.7688 6 6 4.4559 -1.5644 -1.5861 7 8 4.2858 -1.5952 -2.7893 8 6 5.7854 -1.8761 -1.0192 9 6 6.8853 -2.0474 -1.8637 10 6 8.1288 -2.3331 -1.3363 11 6 8.2931 -2.4624 0.0292 12 6 7.1986 -2.2986 0.8802 13 6 5.9453 -2.0057 0.3596 14 8 6.9548 -2.4356 3.5366 15 8 9.1145 -2.7865 2.2533 16 6 9.4975 -2.7682 0.8794 17 6 3.4690 -1.2742 0.7007 18 6 2.0861 -0.8079 1.2022 19 1 2.1892 -0.1706 2.0806 20 7 1.2267 -1.9573 1.4963 21 6 1.2426 -2.5142 2.7235 22 8 1.9700 -2.0623 3.5869 23 6 0.3817 -3.6753 3.0178 24 7 -0.4258 -4.1997 2.1270 25 16 -1.1770 -5.4075 2.7726 26 7 -0.4736 -5.3055 4.3096 27 6 0.3596 -4.2965 4.2662 28 8 1.1185 -3.8991 5.3198 29 1 -0.3633 0.4522 0.9229 30 1 -0.3634 0.5732 -0.8530 31 1 -0.3634 -1.0252 -0.0698 32 1 2.1643 -0.1786 -2.0847 33 1 1.4599 -1.6761 -1.4042 34 1 6.7632 -1.9514 -2.9325 35 1 8.9759 -2.4598 -1.9942 36 1 5.0992 -1.8796 1.0188 37 1 7.4631 -2.5961 4.3434 38 1 9.9018 -3.7416 0.6014 39 1 10.2564 -2.0013 0.7241 40 1 4.2428 -0.5986 1.0653 41 1 3.6675 -2.2876 1.0496 42 1 0.6463 -2.3177 0.8077 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 REAL300033761489.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:02:39 Heat of formation + Delta-G solvation = 103.616849 kcal Electronic energy + Delta-G solvation = -34266.214892 eV Core-core repulsion = 29383.344344 eV Total energy + Delta-G solvation = -4882.870548 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 8.02 seconds Orbital eigenvalues (eV) -41.28313 -40.05647 -39.24696 -38.36629 -37.30980 -34.94339 -34.33545 -33.29730 -32.58158 -31.62928 -31.45811 -30.76675 -30.56583 -29.35435 -27.34500 -26.04579 -25.65461 -23.87257 -22.76914 -21.91997 -21.32591 -20.22236 -19.96709 -19.39252 -18.17202 -17.64928 -17.10952 -16.85832 -16.45680 -15.93426 -15.64176 -15.38144 -15.19356 -14.82232 -14.67913 -14.48856 -14.15522 -14.11633 -13.89843 -13.74421 -13.37494 -13.30386 -13.11640 -13.00745 -12.96930 -12.82624 -12.70944 -12.43053 -12.01004 -11.87830 -11.47016 -11.15906 -10.95763 -10.84867 -10.81300 -10.46904 -10.06335 -9.86850 -9.76098 -9.68951 -9.44963 -9.12936 -8.96385 -8.89722 -8.87110 -8.58680 -8.10634 -6.51043 -5.55767 -1.76459 0.08289 0.51085 1.12803 2.22674 2.24910 2.43993 2.81826 3.09457 3.16138 3.30586 3.72847 3.92213 4.03605 4.12456 4.19703 4.28291 4.38486 4.40654 4.51774 4.81048 4.88602 4.96226 5.02616 5.09257 5.21603 5.23378 5.34975 5.40101 5.44740 5.47031 5.50645 5.55338 5.57220 5.58396 5.68627 5.74321 5.77968 5.84012 5.89779 5.99868 6.22074 6.55927 6.79033 6.99361 7.60402 7.65633 7.76267 7.96328 8.57306 8.75168 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008501 B = 0.003242 C = 0.002644 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3292.916967 B = 8634.555490 C =10587.616451 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.110 4.110 3 H 0.103 0.897 4 C 0.110 3.890 5 N -0.607 5.607 6 C 0.585 3.415 7 O -0.526 6.526 8 C -0.104 4.104 9 C -0.049 4.049 10 C -0.114 4.114 11 C -0.060 4.060 12 C 0.243 3.757 13 C -0.136 4.136 14 O -0.588 6.588 15 O -0.501 6.501 16 C 0.097 3.903 17 C 0.066 3.934 18 C 0.140 3.860 19 H 0.118 0.882 20 N -0.718 5.718 21 C 0.601 3.399 22 O -0.489 6.489 23 C -0.026 4.026 24 N -0.507 5.507 25 S 0.472 5.528 26 N -0.575 5.575 27 C 0.373 3.627 28 O -0.585 6.585 29 H 0.068 0.932 30 H 0.063 0.937 31 H 0.062 0.938 32 H 0.086 0.914 33 H 0.076 0.924 34 H 0.158 0.842 35 H 0.163 0.837 36 H 0.195 0.805 37 H 0.345 0.655 38 H 0.061 0.939 39 H 0.060 0.940 40 H 0.094 0.906 41 H 0.091 0.909 42 H 0.406 0.594 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.677 7.645 -18.459 20.050 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 -0.199 4.199 2 C -0.129 4.129 3 H 0.121 0.879 4 C -0.012 4.012 5 N -0.340 5.340 6 C 0.374 3.626 7 O -0.404 6.404 8 C -0.108 4.108 9 C -0.067 4.067 10 C -0.132 4.132 11 C -0.062 4.062 12 C 0.225 3.775 13 C -0.153 4.153 14 O -0.417 6.417 15 O -0.437 6.437 16 C 0.015 3.985 17 C -0.057 4.057 18 C 0.034 3.966 19 H 0.136 0.864 20 N -0.375 5.375 21 C 0.382 3.618 22 O -0.360 6.360 23 C -0.215 4.215 24 N -0.353 5.353 25 S 0.506 5.494 26 N -0.454 5.454 27 C 0.156 3.844 28 O -0.493 6.493 29 H 0.087 0.913 30 H 0.082 0.918 31 H 0.081 0.919 32 H 0.105 0.895 33 H 0.094 0.906 34 H 0.176 0.824 35 H 0.180 0.820 36 H 0.211 0.789 37 H 0.180 0.820 38 H 0.078 0.922 39 H 0.077 0.923 40 H 0.112 0.888 41 H 0.109 0.891 42 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges 0.989 7.026 -19.055 20.333 hybrid contribution 1.255 0.591 1.131 1.790 sum 2.244 7.617 -17.924 19.604 Atomic orbital electron populations 1.21655 0.92586 1.02806 1.02818 1.22785 0.97439 0.99596 0.93096 0.87903 1.22516 0.82134 0.98747 0.97831 1.48299 1.12418 1.66372 1.06922 1.17445 0.82450 0.77183 0.85518 1.90815 1.83117 1.52848 1.13644 1.19672 0.95260 1.06784 0.89043 1.21492 0.90133 0.93505 1.01618 1.21025 0.98706 1.01294 0.92143 1.24008 0.93806 0.95805 0.92532 1.30673 0.92204 1.02477 0.52108 1.23116 0.99513 0.98152 0.94544 1.93517 1.27481 1.96894 1.23772 1.95018 1.40068 1.94316 1.14319 1.20448 0.90626 0.99259 0.88134 1.23267 0.99645 1.03046 0.79748 1.21905 0.87799 0.88050 0.98862 0.86433 1.45860 1.45013 1.32900 1.13678 1.17020 0.81476 0.81478 0.81777 1.90890 1.38709 1.60688 1.45692 1.23018 1.02118 1.02613 0.93707 1.72177 1.12456 1.14475 1.36197 1.81639 1.41020 1.24435 1.02274 1.77535 1.25393 1.28829 1.13647 1.20890 0.87557 0.85364 0.90623 1.93983 1.46737 1.72001 1.36597 0.91326 0.91752 0.91861 0.89518 0.90593 0.82402 0.81994 0.78901 0.81979 0.92182 0.92272 0.88825 0.89090 0.75669 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 91. 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 -0.14 -1.07 8.86 37.16 0.33 -0.74 16 2 C -0.11 -0.90 3.53 -88.21 -0.31 -1.21 16 3 H 0.10 0.69 8.14 -51.93 -0.42 0.27 16 4 C 0.11 1.00 6.35 -2.27 -0.01 0.99 16 5 N -0.61 -6.70 3.33 -174.54 -0.58 -7.28 16 6 C 0.58 7.15 7.81 -12.33 -0.10 7.05 16 7 O -0.53 -7.47 16.67 5.32 0.09 -7.38 16 8 C -0.10 -1.18 5.87 -104.97 -0.62 -1.80 16 9 C -0.05 -0.44 9.59 -39.09 -0.37 -0.82 16 10 C -0.11 -0.96 10.02 -39.68 -0.40 -1.35 16 11 C -0.06 -0.74 6.31 -104.22 -0.66 -1.39 16 12 C 0.24 3.70 10.26 -38.85 -0.40 3.30 16 13 C -0.14 -1.77 8.63 -38.93 -0.34 -2.11 16 14 O -0.59 -13.46 18.54 -56.57 -1.05 -14.51 16 15 O -0.50 -10.31 15.05 -56.57 -0.85 -11.16 16 16 C 0.10 1.38 7.74 35.94 0.28 1.66 16 17 C 0.07 0.79 4.62 -3.07 -0.01 0.77 16 18 C 0.14 1.65 3.04 -66.10 -0.20 1.45 16 19 H 0.12 1.48 7.62 -51.93 -0.40 1.08 16 20 N -0.72 -10.52 4.51 -53.08 -0.24 -10.76 16 21 C 0.60 12.53 7.81 -12.48 -0.10 12.43 16 22 O -0.49 -12.12 15.41 -13.01 -0.20 -12.32 16 23 C -0.03 -0.60 6.69 -83.92 -0.56 -1.16 16 24 N -0.51 -9.76 10.83 24.02 0.26 -9.50 16 25 S 0.47 8.74 24.20 -107.50 -2.60 6.14 16 26 N -0.58 -14.41 12.18 28.50 0.35 -14.06 16 27 C 0.37 10.27 8.19 -17.48 -0.14 10.13 16 28 O -0.58 -19.16 17.64 -37.36 -0.66 -19.82 16 29 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 30 H 0.06 0.38 8.14 -51.93 -0.42 -0.04 16 31 H 0.06 0.52 6.44 -51.93 -0.33 0.19 16 32 H 0.09 0.74 8.09 -51.93 -0.42 0.32 16 33 H 0.08 0.70 8.00 -51.93 -0.42 0.29 16 34 H 0.16 1.17 7.66 -52.48 -0.40 0.77 16 35 H 0.16 0.77 8.06 -52.48 -0.42 0.35 16 36 H 0.19 2.61 2.79 -56.66 -0.16 2.45 16 37 H 0.34 6.90 9.30 45.56 0.42 7.32 16 38 H 0.06 0.75 8.14 -51.93 -0.42 0.33 16 39 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 40 H 0.09 1.01 6.68 -51.93 -0.35 0.67 16 41 H 0.09 1.28 6.69 -51.93 -0.35 0.93 16 42 H 0.41 5.33 6.50 -40.82 -0.27 5.07 16 LS Contribution 372.20 15.07 5.61 5.61 Total: -1.00 -38.72 372.20 -8.69 -47.41 By element: Atomic # 1 Polarization: 25.64 SS G_CDS: -5.20 Total: 20.44 kcal Atomic # 6 Polarization: 30.81 SS G_CDS: -3.61 Total: 27.20 kcal Atomic # 7 Polarization: -41.39 SS G_CDS: -0.21 Total: -41.60 kcal Atomic # 8 Polarization: -62.53 SS G_CDS: -2.67 Total: -65.20 kcal Atomic # 16 Polarization: 8.74 SS G_CDS: -2.60 Total: 6.14 kcal Total LS contribution 5.61 Total: 5.61 kcal Total: -38.72 -8.69 -47.41 kcal The number of atoms in the molecule is 42 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. REAL300033761489.mol2 43 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 151.030 kcal (2) G-P(sol) polarization free energy of solvation -38.725 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.305 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.689 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.413 kcal (6) G-S(sol) free energy of system = (1) + (5) 103.617 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.03 seconds