Wall clock time and date at job start Fri Jan 17 2020 01:25:55 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 1.53001 * 1 3 3 N 1.46901 * 109.46970 * 2 1 4 4 C 1.46908 * 110.99744 * 274.99790 * 3 2 1 5 5 C 1.50698 * 109.46870 * 180.02562 * 4 3 2 6 6 C 1.38347 * 119.93963 * 270.01950 * 5 4 3 7 7 C 1.38387 * 120.24346 * 179.97438 * 6 5 4 8 8 C 1.37954 * 120.12567 * 0.02562 * 7 6 5 9 9 C 1.39407 * 119.87658 * 359.97438 * 8 7 6 10 Xx 1.56999 * 120.12246 * 180.02562 * 9 8 7 11 10 O 1.42001 * 119.99672 * 179.97438 * 10 9 8 12 11 O 1.41993 * 119.99908 * 359.95061 * 10 9 8 13 12 C 1.37995 * 119.93976 * 90.00159 * 5 4 3 14 13 C 1.50701 * 109.46994 * 119.99795 * 2 1 3 15 14 N 1.28505 * 124.59616 * 104.72400 * 14 2 1 16 15 C 1.33692 * 115.87030 * 179.84822 * 15 14 2 17 16 C 1.46826 * 123.30326 * 180.22027 * 16 15 14 18 17 O 1.22398 * 120.00177 * 180.25104 * 17 16 15 19 18 O 1.22392 * 119.99877 * 0.25348 * 17 16 15 20 19 C 1.36468 * 113.39569 * 0.42938 * 16 15 14 21 20 S 1.70739 * 124.58906 * 285.02292 * 14 2 1 22 21 H 1.09000 * 109.47211 * 60.00262 * 1 2 3 23 22 H 1.08999 * 109.46838 * 180.02562 * 1 2 3 24 23 H 1.09003 * 109.46925 * 300.00443 * 1 2 3 25 24 H 1.08998 * 109.47599 * 239.99367 * 2 1 3 26 25 H 1.00900 * 111.00104 * 151.04439 * 3 2 1 27 26 H 1.08994 * 109.47075 * 60.00013 * 4 3 2 28 27 H 1.09008 * 109.46675 * 299.99947 * 4 3 2 29 28 H 1.07996 * 119.87483 * 0.02562 * 6 5 4 30 29 H 1.08005 * 119.93994 * 180.02562 * 7 6 5 31 30 H 1.07994 * 120.06260 * 179.97438 * 8 7 6 32 31 H 0.96700 * 113.99837 * 179.97438 * 11 10 9 33 32 H 0.96700 * 113.99982 * 180.02562 * 12 10 9 34 33 H 1.08005 * 120.06260 * 359.71888 * 13 5 4 35 34 H 1.08000 * 125.64574 * 179.77314 * 20 16 15 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 7 2.0196 1.3850 0.0000 4 6 2.0824 1.9211 -1.3663 5 6 2.5885 3.3401 -1.3263 6 6 1.6945 4.3887 -1.2029 7 6 2.1523 5.6941 -1.1650 8 6 3.5040 5.9566 -1.2507 9 6 4.4093 4.9038 -1.3752 10 8 6.8686 4.1214 -1.5986 11 8 6.4212 6.5344 -1.4349 12 6 3.9427 3.5910 -1.4124 13 6 2.0323 -0.7104 1.2305 14 7 2.5290 -1.8955 1.2371 15 6 2.9238 -2.3559 2.4286 16 6 3.5175 -3.6846 2.6231 17 8 3.8537 -4.0468 3.7428 18 8 3.6764 -4.4300 1.6654 19 6 2.7165 -1.4715 3.4470 20 16 2.0119 -0.0523 2.8058 21 1 -0.3634 0.5138 -0.8900 22 1 -0.3633 -1.0277 0.0005 23 1 -0.3633 0.5139 0.8900 24 1 1.8934 -0.5139 -0.8899 25 1 2.9173 1.4512 0.4560 26 1 1.0871 1.9023 -1.8101 27 1 2.7589 1.3112 -1.9652 28 1 0.6356 4.1877 -1.1352 29 1 1.4501 6.5090 -1.0682 30 1 3.8601 6.9757 -1.2215 31 1 7.7933 4.3995 -1.6519 32 1 7.3826 6.6141 -1.5017 33 1 4.6401 2.7714 -1.5039 34 1 2.9578 -1.6404 4.4861 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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 REAL300018664046.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:25:55 Heat of formation + Delta-G solvation = 54.712821 kcal Electronic energy + Delta-G solvation = -21889.892757 eV Core-core repulsion = 18150.189245 eV Total energy + Delta-G solvation = -3739.703512 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.086 amu Computer time = 0.67 seconds Orbital eigenvalues (eV) -40.40040 -39.21650 -37.29212 -36.22356 -33.31784 -32.31849 -32.16259 -31.58299 -31.49969 -30.26828 -28.77637 -26.26962 -24.75563 -23.23275 -22.48910 -21.57434 -20.21815 -18.45833 -17.52542 -16.85120 -16.41194 -15.86605 -15.41490 -15.24909 -14.93410 -14.68659 -14.50813 -14.13762 -14.00759 -13.79915 -13.49940 -13.15942 -12.93666 -12.83157 -12.66716 -12.62961 -12.32116 -11.97370 -11.76828 -11.38022 -11.20911 -10.32340 -10.19185 -10.07758 -9.94805 -9.08143 -9.05132 -8.96974 -8.90932 -8.01825 -7.77150 -7.61535 -7.47471 -5.40778 -2.17714 0.11301 0.18745 1.28245 1.91443 2.37518 2.56273 3.24785 3.54602 3.70765 3.90935 4.02553 4.18165 4.21984 4.38927 4.58470 4.85802 4.93261 5.11542 5.19422 5.25986 5.31144 5.35839 5.54784 5.56426 5.65186 5.69368 5.84190 5.96549 6.07242 6.14129 6.25673 6.52120 6.87330 7.02767 7.36793 7.54986 8.39759 10.31156 10.80474 Molecular weight = 294.09amu Principal moments of inertia in cm(-1) A = 0.017389 B = 0.003733 C = 0.003375 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1609.872977 B = 7498.807425 C = 8294.557423 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.135 4.135 2 C 0.169 3.831 3 N -0.679 5.679 4 C 0.096 3.904 5 C -0.035 4.035 6 C -0.086 4.086 7 C -0.075 4.075 8 C -0.109 4.109 9 C 0.324 3.676 10 O -0.664 6.664 11 O -0.685 6.685 12 C -0.106 4.106 13 C -0.014 4.014 14 N -0.411 5.411 15 C 0.014 3.986 16 C 0.551 3.449 17 O -0.681 6.681 18 O -0.664 6.664 19 C -0.253 4.253 20 S 0.148 5.852 21 H 0.062 0.938 22 H 0.065 0.935 23 H 0.066 0.934 24 H 0.077 0.923 25 H 0.350 0.650 26 H 0.103 0.897 27 H 0.058 0.942 28 H 0.160 0.840 29 H 0.168 0.832 30 H 0.171 0.829 31 H 0.334 0.666 32 H 0.331 0.669 33 H 0.171 0.829 34 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.510 24.375 -9.394 28.546 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 -0.193 4.193 2 C 0.056 3.944 3 N -0.313 5.313 4 C -0.033 4.033 5 C -0.036 4.036 6 C -0.104 4.104 7 C -0.093 4.093 8 C -0.127 4.127 9 C 0.313 3.687 10 O -0.493 6.493 11 O -0.514 6.514 12 C -0.124 4.124 13 C -0.293 4.293 14 N -0.127 5.127 15 C -0.120 4.120 16 C 0.382 3.618 17 O -0.596 6.596 18 O -0.577 6.577 19 C -0.393 4.393 20 S 0.402 5.598 21 H 0.081 0.919 22 H 0.084 0.916 23 H 0.085 0.915 24 H 0.095 0.905 25 H 0.170 0.830 26 H 0.121 0.879 27 H 0.076 0.924 28 H 0.177 0.823 29 H 0.185 0.815 30 H 0.188 0.812 31 H 0.169 0.831 32 H 0.166 0.834 33 H 0.189 0.811 34 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -13.687 24.542 -9.200 29.568 hybrid contribution 3.509 -0.599 -0.226 3.567 sum -10.178 23.943 -9.426 27.671 Atomic orbital electron populations 1.21817 0.92459 1.02477 1.02581 1.19884 0.96081 0.85678 0.92729 1.60796 1.34394 1.19871 1.16198 1.21072 1.02301 0.88697 0.91203 1.19840 0.87444 0.97393 0.98897 1.21650 1.01852 0.91286 0.95613 1.21297 0.90211 0.98377 0.99406 1.21727 0.88691 1.01906 1.00398 1.28529 0.43357 0.91413 1.05352 1.93497 1.24308 1.32090 1.99410 1.93488 1.23003 1.35548 1.99393 1.21655 0.94581 0.95884 1.00290 1.26971 1.07249 0.96151 0.98959 1.67002 1.08882 1.09327 1.27519 1.24223 1.00225 1.02688 0.84895 1.15890 0.78079 0.81380 0.86438 1.90784 1.61326 1.77558 1.29943 1.90772 1.64005 1.55899 1.47028 1.27162 1.08497 0.97509 1.06113 1.82238 1.56875 1.18057 1.02619 0.91884 0.91602 0.91478 0.90508 0.83021 0.87868 0.92401 0.82261 0.81511 0.81156 0.83054 0.83404 0.81134 0.80431 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 C -0.13 -1.38 9.40 37.16 0.35 -1.03 16 2 C 0.17 2.11 3.12 -68.86 -0.21 1.90 16 3 N -0.68 -6.34 6.09 -109.21 -0.67 -7.00 16 4 C 0.10 0.60 5.61 -4.97 -0.03 0.57 16 5 C -0.03 -0.20 5.39 -104.67 -0.56 -0.76 16 6 C -0.09 -0.28 9.70 -39.49 -0.38 -0.67 16 7 C -0.08 -0.22 10.03 -39.63 -0.40 -0.62 16 8 C -0.11 -0.68 9.75 -39.25 -0.38 -1.07 16 9 C 0.32 3.22 9.80 -38.72 -0.38 2.85 16 10 O -0.66 -11.63 17.25 -57.73 -1.00 -12.62 16 11 O -0.69 -11.34 17.25 -57.73 -1.00 -12.34 16 12 C -0.11 -0.87 9.40 -39.25 -0.37 -1.24 16 13 C -0.01 -0.25 5.93 -13.67 -0.08 -0.33 16 14 N -0.41 -10.07 10.56 -8.36 -0.09 -10.16 16 15 C 0.01 0.39 6.74 -84.22 -0.57 -0.18 16 16 C 0.55 18.96 8.03 34.20 0.27 19.24 16 17 O -0.68 -24.61 17.63 -20.63 -0.36 -24.98 16 18 O -0.66 -24.79 17.92 -20.62 -0.37 -25.16 16 19 C -0.25 -5.70 10.69 30.09 0.32 -5.38 16 20 S 0.15 2.43 22.57 -107.50 -2.43 0.00 16 21 H 0.06 0.46 7.45 -51.93 -0.39 0.07 16 22 H 0.06 0.77 8.14 -51.93 -0.42 0.35 16 23 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 24 H 0.08 1.01 7.80 -51.93 -0.40 0.60 16 25 H 0.35 3.73 8.24 -39.29 -0.32 3.41 16 26 H 0.10 0.43 7.38 -51.93 -0.38 0.05 16 27 H 0.06 0.39 8.00 -51.92 -0.42 -0.03 16 28 H 0.16 0.16 8.06 -52.49 -0.42 -0.26 16 29 H 0.17 -0.06 8.06 -52.48 -0.42 -0.49 16 30 H 0.17 1.04 7.77 -52.49 -0.41 0.63 16 31 H 0.33 4.91 8.90 45.56 0.41 5.31 16 32 H 0.33 4.63 8.90 45.56 0.41 5.04 16 33 H 0.17 1.62 7.77 -52.48 -0.41 1.21 16 34 H 0.18 3.86 8.05 -52.49 -0.42 3.44 16 LS Contribution 325.50 15.07 4.91 4.91 Total: -1.00 -47.02 325.50 -7.45 -54.47 By element: Atomic # 1 Polarization: 23.63 SS G_CDS: -4.03 Total: 19.60 kcal Atomic # 6 Polarization: 15.71 SS G_CDS: -2.42 Total: 13.29 kcal Atomic # 7 Polarization: -16.41 SS G_CDS: -0.75 Total: -17.17 kcal Atomic # 8 Polarization: -72.37 SS G_CDS: -2.72 Total: -75.09 kcal Atomic # 16 Polarization: 2.43 SS G_CDS: -2.43 Total: 0.00 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -47.02 -7.45 -54.47 kcal The number of atoms in the molecule is 34 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. REAL300018664046.mol2 35 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 109.188 kcal (2) G-P(sol) polarization free energy of solvation -47.022 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 62.166 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.453 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.475 kcal (6) G-S(sol) free energy of system = (1) + (5) 54.713 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.67 seconds