Wall clock time and date at job start Mon Jan 13 2020 22:41:37 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 1.22292 * 1 3 3 O 1.22291 * 119.99677 * 2 1 4 4 C 1.47551 * 120.00112 * 180.02562 * 2 1 3 5 5 C 1.39808 * 120.08828 * 180.28874 * 4 2 1 6 6 C 1.38054 * 120.12972 * 180.25084 * 5 4 2 7 7 C 1.38086 * 120.31444 * 359.45702 * 6 5 4 8 8 C 1.39731 * 120.16945 * 0.27086 * 7 6 5 9 9 C 1.47859 * 120.06373 * 180.02562 * 8 7 6 10 10 O 1.21557 * 119.99559 * 204.57955 * 9 8 7 11 11 N 1.34775 * 120.00358 * 24.58378 * 9 8 7 12 12 C 1.47531 * 125.65586 * 5.43869 * 11 9 8 13 13 C 1.55348 * 104.88518 * 156.02043 * 12 11 9 14 14 C 1.53945 * 101.33892 * 36.02581 * 13 12 11 15 15 C 1.52503 * 115.79300 * 94.93194 * 14 13 12 16 16 C 1.54019 * 86.67509 * 93.34385 * 15 14 13 17 17 C 1.53002 * 113.64406 * 139.09408 * 16 15 14 18 Xx 1.57007 * 109.47008 * 87.21200 * 17 16 15 19 18 O 1.41999 * 120.00119 * 150.00649 * 18 17 16 20 19 O 1.41999 * 119.99713 * 329.99554 * 18 17 16 21 20 C 1.52496 * 115.80384 * 196.45251 * 14 13 12 22 21 C 1.47334 * 125.65876 * 185.75277 * 11 9 8 23 22 C 1.39261 * 119.86389 * 0.02562 * 8 7 6 24 23 H 1.08000 * 119.93315 * 0.02562 * 5 4 2 25 24 H 1.08003 * 119.84759 * 179.73031 * 6 5 4 26 25 H 1.08000 * 119.91577 * 180.25288 * 7 6 5 27 26 H 1.09001 * 110.33502 * 274.98715 * 12 11 9 28 27 H 1.08995 * 110.33780 * 37.23089 * 12 11 9 29 28 H 1.09005 * 111.22100 * 277.95311 * 13 12 11 30 29 H 1.09000 * 110.96568 * 153.98262 * 13 12 11 31 30 H 1.08999 * 113.68519 * 207.79017 * 15 14 13 32 31 H 1.09004 * 113.68004 * 338.90103 * 15 14 13 33 32 H 1.09003 * 113.57699 * 269.85580 * 16 15 14 34 33 H 1.08998 * 109.47315 * 207.20583 * 17 16 15 35 34 H 1.08995 * 109.47191 * 327.21297 * 17 16 15 36 35 H 0.96697 * 114.00235 * 179.97438 * 19 18 17 37 36 H 0.96700 * 114.00084 * 180.02562 * 20 18 17 38 37 H 1.08998 * 113.68096 * 21.11228 * 21 14 13 39 38 H 1.09001 * 113.68052 * 152.21895 * 21 14 13 40 39 H 1.09008 * 109.97569 * 301.28082 * 22 11 9 41 40 H 1.08995 * 109.98244 * 62.52287 * 22 11 9 42 41 H 1.08003 * 120.14602 * 180.02562 * 23 8 7 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9607 -1.2778 -0.0006 5 6 3.3588 -1.2800 0.0055 6 6 4.0499 -2.4750 -0.0002 7 6 3.3670 -3.6752 -0.0007 8 6 1.9698 -3.6880 -0.0011 9 6 1.2409 -4.9745 -0.0011 10 8 0.1085 -5.0313 -0.4393 11 7 1.8319 -6.0840 0.4848 12 6 3.1494 -6.1369 1.1466 13 6 3.0998 -7.4117 2.0331 14 6 2.2710 -8.3622 1.1502 15 6 3.0709 -9.3104 0.2631 16 6 2.9522 -10.3361 1.4059 17 6 2.6764 -11.7620 0.9245 18 8 4.1484 -13.8883 0.7727 19 8 5.1555 -11.7259 0.1737 20 6 1.6865 -9.5819 1.8546 21 6 1.2724 -7.4461 0.4375 22 6 1.2652 -2.4868 -0.0015 23 1 3.8991 -0.3448 0.0111 24 1 5.1300 -2.4713 0.0001 25 1 3.9142 -4.6063 -0.0011 26 1 3.9432 -6.2198 0.4042 27 1 3.2987 -5.2517 1.7648 28 1 2.5941 -7.2153 2.9786 29 1 4.1008 -7.8082 2.2024 30 1 2.5474 -9.6055 -0.6462 31 1 4.0924 -8.9786 0.0771 32 1 3.7691 -10.2835 2.1256 33 1 2.1440 -12.3111 1.7010 34 1 2.0682 -11.7290 0.0206 35 1 5.0229 -14.2404 0.5575 36 1 5.9473 -12.2556 0.0077 37 1 1.6058 -9.4664 2.9355 38 1 0.7698 -9.9541 1.3972 39 1 0.3112 -7.4720 0.9510 40 1 1.1496 -7.7625 -0.5983 41 1 0.1852 -2.4914 -0.0014 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850840.mol2 42 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 22:41:37 Heat of formation + Delta-G solvation = -19.823235 kcal Electronic energy + Delta-G solvation = -26496.680366 eV Core-core repulsion = 22384.024722 eV Total energy + Delta-G solvation = -4112.655644 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.149 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -41.53589 -39.69353 -38.09560 -36.41328 -36.36276 -32.41061 -32.02855 -31.74418 -31.32511 -30.54542 -30.30463 -29.67124 -27.16147 -26.81089 -24.26239 -22.68406 -22.60479 -21.39144 -19.94872 -19.37700 -18.37165 -16.81573 -16.51661 -16.22964 -15.99567 -15.63532 -15.09458 -14.93252 -14.47276 -14.43578 -14.36170 -13.96377 -13.82244 -13.67548 -13.40594 -13.21597 -13.19270 -13.03223 -12.78508 -12.59103 -12.54360 -12.33992 -12.00959 -11.69321 -11.32307 -11.24795 -11.06936 -10.91936 -10.72175 -10.07422 -9.96992 -9.76807 -8.94719 -8.84898 -8.42438 -8.17767 -7.75417 -7.61657 -7.39502 -5.33083 -1.73164 1.34530 1.84573 2.77553 3.04438 3.09582 3.23687 3.40112 3.58199 3.71480 3.79506 4.04761 4.19587 4.23779 4.43181 4.66952 4.70602 4.78809 4.80400 4.86171 5.09018 5.20814 5.27268 5.32807 5.35122 5.37543 5.39476 5.46815 5.54080 5.61327 5.85598 5.94845 5.99352 6.10341 6.13857 6.41623 6.58289 6.82012 6.96434 7.28571 7.42435 7.48772 7.51719 7.67552 8.22898 10.36938 10.78409 Molecular weight = 305.15amu Principal moments of inertia in cm(-1) A = 0.032595 B = 0.002831 C = 0.002692 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 858.832289 B = 9887.600392 C =10399.331670 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.682 6.682 2 C 0.520 3.480 3 O -0.685 6.685 4 C -0.141 4.141 5 C -0.058 4.058 6 C -0.147 4.147 7 C -0.107 4.107 8 C -0.159 4.159 9 C 0.583 3.417 10 O -0.533 6.533 11 N -0.621 5.621 12 C 0.098 3.902 13 C -0.114 4.114 14 C -0.095 4.095 15 C -0.111 4.111 16 C -0.168 4.168 17 C 0.389 3.611 18 O -0.742 6.742 19 O -0.707 6.707 20 C -0.088 4.088 21 C 0.126 3.874 22 C -0.023 4.023 23 H 0.132 0.868 24 H 0.122 0.878 25 H 0.127 0.873 26 H 0.075 0.925 27 H 0.089 0.911 28 H 0.086 0.914 29 H 0.090 0.910 30 H 0.096 0.904 31 H 0.092 0.908 32 H 0.142 0.858 33 H 0.138 0.862 34 H 0.137 0.863 35 H 0.326 0.674 36 H 0.327 0.673 37 H 0.102 0.898 38 H 0.101 0.899 39 H 0.074 0.926 40 H 0.072 0.928 41 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.026 -26.108 5.945 27.446 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 -0.597 6.597 2 C 0.355 3.645 3 O -0.601 6.601 4 C -0.144 4.144 5 C -0.076 4.076 6 C -0.166 4.166 7 C -0.126 4.126 8 C -0.162 4.162 9 C 0.374 3.626 10 O -0.409 6.409 11 N -0.357 5.357 12 C -0.024 4.024 13 C -0.152 4.152 14 C -0.096 4.096 15 C -0.148 4.148 16 C -0.186 4.186 17 C 0.346 3.654 18 O -0.573 6.573 19 O -0.537 6.537 20 C -0.125 4.125 21 C 0.003 3.997 22 C -0.042 4.042 23 H 0.150 0.850 24 H 0.139 0.861 25 H 0.145 0.855 26 H 0.093 0.907 27 H 0.107 0.893 28 H 0.105 0.895 29 H 0.109 0.891 30 H 0.114 0.886 31 H 0.111 0.889 32 H 0.159 0.841 33 H 0.156 0.844 34 H 0.155 0.845 35 H 0.160 0.840 36 H 0.161 0.839 37 H 0.121 0.879 38 H 0.120 0.880 39 H 0.093 0.907 40 H 0.090 0.910 41 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 3.804 -24.980 5.970 25.964 hybrid contribution 1.868 -1.248 -0.397 2.281 sum 5.671 -26.228 5.573 27.407 Atomic orbital electron populations 1.90741 1.17221 1.90191 1.61581 1.16661 0.86023 0.84619 0.77157 1.90721 1.73953 1.33425 1.62032 1.22910 0.94811 0.99432 0.97220 1.21728 0.94360 0.98046 0.93505 1.21018 0.99488 0.92374 1.03672 1.21594 0.92906 0.98506 0.99569 1.19646 0.93811 0.92455 1.10305 1.18201 0.85235 0.82559 0.76564 1.90778 1.18042 1.85300 1.46804 1.48349 1.20295 1.06764 1.60256 1.22716 0.85423 0.98868 0.95441 1.22657 1.00687 0.93948 0.97909 1.21969 0.96949 0.93456 0.97209 1.23041 1.02770 0.93246 0.95719 1.24026 1.02124 0.89612 1.02837 1.32000 0.46698 0.84108 1.02624 1.93413 1.29758 1.40956 1.93148 1.93440 1.33201 1.33100 1.93939 1.23055 0.94078 0.92339 1.03065 1.21639 0.96303 0.81148 1.00571 1.21577 1.01077 0.89784 0.91795 0.85047 0.86052 0.85512 0.90717 0.89283 0.89517 0.89110 0.88588 0.88900 0.84063 0.84416 0.84471 0.83996 0.83888 0.87946 0.88024 0.90736 0.90979 0.84504 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.68 -24.66 17.24 -20.54 -0.35 -25.01 16 2 C 0.52 17.36 8.01 34.53 0.28 17.63 16 3 O -0.69 -24.32 17.24 -20.54 -0.35 -24.68 16 4 C -0.14 -3.73 5.87 -105.05 -0.62 -4.35 16 5 C -0.06 -1.26 9.59 -39.06 -0.37 -1.64 16 6 C -0.15 -2.46 10.01 -39.70 -0.40 -2.86 16 7 C -0.11 -1.67 8.07 -39.08 -0.32 -1.99 16 8 C -0.16 -3.01 5.67 -105.02 -0.60 -3.61 16 9 C 0.58 10.08 7.64 -12.32 -0.09 9.99 16 10 O -0.53 -11.12 16.93 5.32 0.09 -11.03 16 11 N -0.62 -7.31 3.34 -171.75 -0.57 -7.88 16 12 C 0.10 0.81 5.01 -2.23 -0.01 0.80 16 13 C -0.11 -0.55 6.27 -24.99 -0.16 -0.71 16 14 C -0.10 -0.38 0.93 -154.50 -0.14 -0.52 16 15 C -0.11 -0.43 6.78 -26.45 -0.18 -0.61 16 16 C -0.17 -0.30 3.34 -89.59 -0.30 -0.60 16 17 C 0.39 0.76 9.38 37.16 0.35 1.11 16 18 O -0.74 -10.85 17.78 -57.73 -1.03 -11.87 16 19 O -0.71 -9.31 16.99 -57.73 -0.98 -10.29 16 20 C -0.09 -0.04 6.96 -26.46 -0.18 -0.23 16 21 C 0.13 1.01 6.37 -3.53 -0.02 0.99 16 22 C -0.02 -0.55 9.13 -38.74 -0.35 -0.91 16 23 H 0.13 2.87 7.64 -52.49 -0.40 2.47 16 24 H 0.12 1.56 8.06 -52.48 -0.42 1.14 16 25 H 0.13 1.47 4.57 -52.49 -0.24 1.23 16 26 H 0.07 0.55 6.82 -51.93 -0.35 0.20 16 27 H 0.09 0.82 6.82 -51.93 -0.35 0.46 16 28 H 0.09 0.39 8.14 -51.93 -0.42 -0.03 16 29 H 0.09 0.32 8.06 -51.93 -0.42 -0.09 16 30 H 0.10 0.30 7.77 -51.93 -0.40 -0.10 16 31 H 0.09 0.55 8.12 -51.93 -0.42 0.13 16 32 H 0.14 0.40 8.14 -51.93 -0.42 -0.02 16 33 H 0.14 -0.19 8.14 -51.93 -0.42 -0.62 16 34 H 0.14 -0.17 7.85 -51.93 -0.41 -0.58 16 35 H 0.33 4.24 8.90 45.56 0.41 4.64 16 36 H 0.33 3.97 8.90 45.56 0.41 4.38 16 37 H 0.10 -0.03 8.12 -51.93 -0.42 -0.45 16 38 H 0.10 -0.14 8.10 -51.93 -0.42 -0.56 16 39 H 0.07 0.62 8.09 -51.92 -0.42 0.20 16 40 H 0.07 0.59 7.86 -51.93 -0.41 0.18 16 41 H 0.14 3.54 7.42 -52.48 -0.39 3.15 16 LS Contribution 346.09 15.07 5.22 5.22 Total: -1.00 -50.27 346.09 -7.04 -57.31 By element: Atomic # 1 Polarization: 21.66 SS G_CDS: -5.94 Total: 15.72 kcal Atomic # 6 Polarization: 15.63 SS G_CDS: -3.12 Total: 12.51 kcal Atomic # 7 Polarization: -7.31 SS G_CDS: -0.57 Total: -7.88 kcal Atomic # 8 Polarization: -80.25 SS G_CDS: -2.63 Total: -82.88 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -50.27 -7.04 -57.31 kcal The number of atoms in the molecule is 41 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. REAL300009850840.mol2 42 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 37.488 kcal (2) G-P(sol) polarization free energy of solvation -50.268 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -12.780 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.043 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.311 kcal (6) G-S(sol) free energy of system = (1) + (5) -19.823 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.96 seconds