Wall clock time and date at job start Thu Jan 16 2020 19:53:21 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 N 1.46502 * 1 3 3 C 1.46503 * 120.00345 * 2 1 4 4 C 1.53002 * 109.46795 * 7.10560 * 3 2 1 5 5 C 1.52997 * 109.47169 * 127.10483 * 3 2 1 6 6 C 1.50695 * 109.47031 * 247.10889 * 3 2 1 7 7 O 1.21921 * 120.00441 * 359.97438 * 6 3 2 8 8 O 1.21927 * 119.99941 * 179.97438 * 6 3 2 9 9 S 1.65604 * 119.99941 * 179.97438 * 2 1 3 10 10 O 1.42103 * 106.40171 * 29.80835 * 9 2 1 11 11 O 1.42100 * 106.40320 * 162.72743 * 9 2 1 12 12 C 1.76198 * 107.21953 * 276.26911 * 9 2 1 13 13 C 1.38209 * 119.99881 * 264.22287 * 12 9 2 14 14 C 1.38254 * 119.99898 * 180.02562 * 13 12 9 15 15 C 1.38216 * 120.00302 * 359.97430 * 14 13 12 16 16 C 1.38258 * 119.99454 * 359.97438 * 15 14 13 17 Xx 1.81006 * 119.99765 * 179.97438 * 16 15 14 18 17 F 7.40939 * 69.23583 * 134.55071 * 2 1 3 19 18 F 1.60997 * 90.00118 * 315.00115 * 17 16 15 20 19 F 1.61005 * 90.00018 * 134.99979 * 17 16 15 21 20 F 1.61006 * 89.99760 * 45.00049 * 17 16 15 22 21 F 1.61000 * 89.99951 * 225.00010 * 17 16 15 23 22 C 1.38213 * 120.00369 * 359.81723 * 16 15 14 24 23 H 1.09000 * 109.46739 * 89.99754 * 1 2 3 25 24 H 1.08997 * 109.47248 * 210.00047 * 1 2 3 26 25 H 1.08997 * 109.46864 * 330.00521 * 1 2 3 27 26 H 1.09004 * 109.46908 * 60.00321 * 4 3 2 28 27 H 1.08998 * 109.46761 * 179.97438 * 4 3 2 29 28 H 1.09001 * 109.47154 * 299.99857 * 4 3 2 30 29 H 1.08997 * 109.47049 * 66.11161 * 5 3 2 31 30 H 1.08998 * 109.46956 * 186.10802 * 5 3 2 32 31 H 1.08999 * 109.47123 * 306.11050 * 5 3 2 33 32 H 1.07997 * 120.00144 * 359.97113 * 13 12 9 34 33 H 1.08001 * 120.00177 * 179.97438 * 14 13 12 35 34 H 1.07996 * 120.00666 * 179.97438 * 15 14 13 36 35 H 1.08001 * 120.00303 * 180.02562 * 23 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 7 1.4650 0.0000 0.0000 3 6 2.1976 1.2687 0.0000 4 6 1.2130 2.4261 0.1784 5 6 3.2062 1.2752 1.1504 6 6 2.9274 1.4273 -1.3089 7 8 2.8438 0.5608 -2.1625 8 8 3.6015 2.4223 -1.5143 9 16 2.2930 -1.4342 0.0006 10 8 1.4693 -2.3734 -0.6766 11 8 3.6210 -1.1311 -0.4042 12 6 2.3947 -1.9771 1.6738 13 6 3.5206 -1.6958 2.4244 14 6 3.6006 -2.1222 3.7371 15 6 2.5544 -2.8293 4.2990 16 6 1.4276 -3.1097 3.5485 17 9 -1.1618 -4.8604 4.9372 18 9 1.1053 -5.0816 4.9182 19 9 -0.9899 -2.9911 3.6500 20 9 0.1580 -3.1307 5.6115 21 9 -0.0424 -4.9420 2.9567 22 6 1.3458 -2.6797 2.2375 23 1 -0.3633 0.0000 -1.0277 24 1 -0.3633 -0.8899 0.5138 25 1 -0.3633 0.8900 0.5137 26 1 0.6851 2.3113 1.1252 27 1 1.7581 3.3700 0.1789 28 1 0.4944 2.4215 -0.6412 29 1 3.9710 0.5204 0.9674 30 1 3.6740 2.2574 1.2179 31 1 2.6923 1.0525 2.0855 32 1 4.3383 -1.1437 1.9852 33 1 4.4806 -1.9028 4.3235 34 1 2.6170 -3.1628 5.3243 35 1 0.4655 -2.8984 1.6513 RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017209201.mol2 36 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 19:53:21 Heat of formation + Delta-G solvation = 183.721668 kcal Electronic energy + Delta-G solvation = -33549.025827 eV Core-core repulsion = 27876.783795 eV Total energy + Delta-G solvation = -5672.242032 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 29.22 seconds Orbital eigenvalues (eV) -44.40943 -44.26087 -44.21609 -44.11938 -43.59775 -41.21466 -40.36509 -38.50197 -37.37669 -37.01987 -34.84582 -33.34895 -32.78191 -32.39729 -28.89766 -26.67009 -25.18657 -24.19679 -23.49533 -20.94041 -19.81358 -19.07290 -18.11269 -17.76866 -17.66598 -17.12878 -16.42988 -15.90689 -15.75474 -15.60742 -15.37995 -15.33422 -15.07980 -14.94564 -14.79490 -14.50427 -14.42910 -14.27346 -14.18860 -14.14044 -14.08422 -13.98956 -13.93127 -13.76058 -13.71814 -13.63975 -13.39721 -13.31468 -13.22653 -13.16299 -12.96290 -12.62853 -12.60972 -12.37713 -12.25521 -11.97803 -11.73819 -11.41181 -11.39012 -11.03780 -10.61942 -10.20178 -10.06392 -9.06235 -5.28545 -4.82470 -3.41214 -1.26552 -0.93451 -0.87590 1.40578 1.87821 2.42533 2.64261 2.73013 3.11842 3.15243 3.16885 3.30538 3.54178 3.72770 3.93940 4.01712 4.09013 4.18913 4.29042 4.40039 4.45453 4.51585 4.70918 4.73933 4.75961 4.85285 4.93926 4.95815 5.10972 5.18588 5.47701 5.65360 8.21600 8.48695 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.018909 B = 0.004209 C = 0.004107 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1480.410884 B = 6651.458964 C = 6815.897464 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.073 3.927 2 N -0.968 5.968 3 C 0.112 3.888 4 C -0.126 4.126 5 C -0.169 4.169 6 C 0.472 3.528 7 O -0.725 6.725 8 O -0.736 6.736 9 S 2.693 3.307 10 O -0.982 6.982 11 O -0.947 6.947 12 C -0.626 4.626 13 C -0.005 4.005 14 C -0.028 4.028 15 C -0.045 4.045 16 C 0.319 3.681 17 F -0.205 7.205 18 F -0.156 7.156 19 F -0.163 7.163 20 F -0.148 7.148 21 F -0.171 7.171 22 C -0.027 4.027 23 H 0.043 0.957 24 H 0.085 0.915 25 H 0.113 0.887 26 H 0.106 0.894 27 H 0.065 0.935 28 H 0.047 0.953 29 H 0.063 0.937 30 H 0.080 0.920 31 H 0.108 0.892 32 H 0.198 0.802 33 H 0.254 0.746 34 H 0.218 0.782 35 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.273 -3.812 19.366 19.779 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 -0.071 4.071 2 N -0.809 5.809 3 C 0.023 3.977 4 C -0.185 4.185 5 C -0.227 4.227 6 C 0.310 3.690 7 O -0.643 6.643 8 O -0.654 6.654 9 S 2.781 3.219 10 O -0.972 6.972 11 O -0.937 6.937 12 C -0.710 4.710 13 C -0.023 4.023 14 C -0.045 4.045 15 C -0.062 4.062 16 C 0.313 3.687 17 F -0.205 7.205 18 F -0.155 7.155 19 F -0.161 7.161 20 F -0.147 7.147 21 F -0.170 7.170 22 C -0.046 4.046 23 H 0.062 0.938 24 H 0.103 0.897 25 H 0.132 0.868 26 H 0.125 0.875 27 H 0.084 0.916 28 H 0.066 0.934 29 H 0.082 0.918 30 H 0.099 0.901 31 H 0.126 0.874 32 H 0.215 0.785 33 H 0.270 0.730 34 H 0.234 0.766 35 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 1.806 -4.181 18.268 18.827 hybrid contribution -1.653 -0.850 0.376 1.896 sum 0.153 -5.031 18.644 19.312 Atomic orbital electron populations 1.21882 0.77288 1.05279 1.02639 1.57045 1.15605 1.19586 1.88650 1.21385 0.94076 0.83898 0.98327 1.21849 0.97834 0.95842 1.02943 1.22425 0.98501 1.05043 0.96732 1.19357 0.79607 0.82942 0.87106 1.90580 1.72604 1.49794 1.51288 1.90585 1.51540 1.38551 1.84686 1.02050 0.73490 0.72502 0.73818 1.93520 1.69867 1.62508 1.71341 1.93600 1.37380 1.83514 1.79245 1.31803 0.99834 1.12602 1.26737 1.22229 0.94824 0.90981 0.94254 1.22451 0.96439 0.92117 0.93485 1.22766 0.84449 0.93836 1.05147 1.27592 0.61958 0.91989 0.87132 1.99999 1.86237 1.98945 1.35341 1.99917 1.56652 1.95611 1.63271 1.99921 1.85214 1.86871 1.44109 1.99918 1.77670 1.94637 1.42472 1.99922 1.96776 1.98355 1.21928 1.21161 0.99996 0.92265 0.91166 0.93822 0.89653 0.86833 0.87546 0.91567 0.93359 0.91766 0.90064 0.87387 0.78476 0.73044 0.76566 0.80633 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 659. 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 0.07 2.08 9.51 127.77 1.22 3.29 16 2 N -0.97 -34.83 2.76 -498.61 -1.38 -36.20 16 3 C 0.11 4.54 0.95 2.85 0.00 4.54 16 4 C -0.13 -4.10 7.07 71.98 0.51 -3.59 16 5 C -0.17 -5.09 7.43 71.98 0.54 -4.56 16 6 C 0.47 28.48 5.91 71.23 0.42 28.90 16 7 O -0.73 -49.71 15.38 25.45 0.39 -49.31 16 8 O -0.74 -49.49 17.71 19.03 0.34 -49.16 16 9 S 2.69 97.90 4.42 -56.49 -0.25 97.65 16 10 O -0.98 -40.87 16.75 -128.00 -2.14 -43.02 16 11 O -0.95 -41.91 12.43 -119.71 -1.49 -43.40 16 12 C -0.63 -13.22 5.94 22.27 0.13 -13.09 16 13 C 0.00 -0.05 8.67 22.27 0.19 0.14 16 14 C -0.03 -0.05 10.05 22.27 0.22 0.17 16 15 C -0.04 -0.33 8.62 22.27 0.19 -0.14 16 16 C 0.32 6.01 4.82 22.27 0.11 6.12 16 17 F -0.21 -8.12 16.66 44.97 0.75 -7.37 16 18 F -0.16 -4.49 15.32 44.97 0.69 -3.80 16 19 F -0.16 -5.29 15.30 44.97 0.69 -4.60 16 20 F -0.15 -4.11 15.31 44.97 0.69 -3.42 16 21 F -0.17 -5.95 15.32 44.97 0.69 -5.26 16 22 C -0.03 -0.58 8.10 22.27 0.18 -0.40 16 23 H 0.04 1.39 8.14 -2.39 -0.02 1.37 16 24 H 0.08 1.92 7.95 -2.39 -0.02 1.90 16 25 H 0.11 2.39 5.68 -2.39 -0.01 2.38 16 26 H 0.11 2.29 7.21 -2.39 -0.02 2.27 16 27 H 0.07 2.27 8.09 -2.39 -0.02 2.25 16 28 H 0.05 1.64 7.54 -2.39 -0.02 1.62 16 29 H 0.06 1.98 4.47 -2.39 -0.01 1.97 16 30 H 0.08 2.52 8.14 -2.39 -0.02 2.50 16 31 H 0.11 1.94 8.10 -2.39 -0.02 1.92 16 32 H 0.20 2.01 6.13 -2.91 -0.02 1.99 16 33 H 0.25 -2.55 8.06 -2.91 -0.02 -2.57 16 34 H 0.22 0.48 7.40 -2.91 -0.02 0.45 16 35 H 0.18 4.14 7.10 -2.91 -0.02 4.12 16 Total: -1.00 -106.76 318.43 2.45 -104.31 By element: Atomic # 1 Polarization: 22.42 SS G_CDS: -0.24 Total: 22.18 kcal Atomic # 6 Polarization: 17.69 SS G_CDS: 3.71 Total: 21.40 kcal Atomic # 7 Polarization: -34.83 SS G_CDS: -1.38 Total: -36.20 kcal Atomic # 8 Polarization: -181.98 SS G_CDS: -2.90 Total: -184.88 kcal Atomic # 9 Polarization: -27.96 SS G_CDS: 3.50 Total: -24.45 kcal Atomic # 16 Polarization: 97.90 SS G_CDS: -0.25 Total: 97.65 kcal Total: -106.76 2.45 -104.31 kcal The number of atoms in the molecule is 35 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. REAL300017209201.mol2 36 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 288.037 kcal (2) G-P(sol) polarization free energy of solvation -106.763 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 181.274 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.448 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.315 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.722 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.22 seconds