Wall clock time and date at job start Mon Jan 13 2020 22:23:20 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 O 2 2 C 1.21922 * 1 3 3 O 1.21926 * 119.99696 * 2 1 4 4 C 1.50694 * 120.00377 * 179.72127 * 2 1 3 5 5 C 1.53008 * 109.47044 * 357.41915 * 4 2 1 6 6 C 1.54321 * 109.88270 * 67.71586 * 5 4 2 7 7 C 1.55153 * 102.93903 * 141.60948 * 6 5 4 8 8 C 1.54903 * 101.58635 * 324.50125 * 7 6 5 9 9 N 1.47024 * 109.88185 * 185.52998 * 5 4 2 10 10 S 1.65600 * 125.64983 * 61.61943 * 9 5 4 11 11 O 1.42103 * 106.40101 * 17.77027 * 10 9 5 12 12 O 1.42104 * 106.39848 * 150.68672 * 10 9 5 13 13 C 1.76201 * 107.21791 * 264.22669 * 10 9 5 14 14 C 1.38210 * 119.99990 * 275.30711 * 13 10 9 15 15 C 1.38260 * 119.99885 * 180.02562 * 14 13 10 16 16 C 1.38212 * 120.00042 * 359.97236 * 15 14 13 17 17 C 1.38262 * 119.99975 * 359.97438 * 16 15 14 18 Xx 1.80996 * 119.99833 * 179.97438 * 17 16 15 19 18 F 6.69010 * 162.78020 * 68.39122 * 2 1 3 20 19 F 1.61006 * 89.99942 * 317.82108 * 18 17 16 21 20 F 1.60997 * 90.00095 * 137.82500 * 18 17 16 22 21 F 1.60992 * 90.00351 * 47.82462 * 18 17 16 23 22 F 1.61008 * 89.99865 * 227.82526 * 18 17 16 24 23 C 1.38215 * 119.99657 * 359.80873 * 17 16 15 25 24 H 1.08995 * 109.47532 * 117.41625 * 4 2 1 26 25 H 1.09003 * 109.47332 * 237.42200 * 4 2 1 27 26 H 1.09007 * 109.86992 * 306.54423 * 5 4 2 28 27 H 1.08990 * 110.72419 * 259.97697 * 6 5 4 29 28 H 1.09002 * 110.71633 * 23.25135 * 6 5 4 30 29 H 1.09003 * 111.00174 * 82.57838 * 7 6 5 31 30 H 1.09000 * 111.00317 * 206.42418 * 7 6 5 32 31 H 1.08998 * 110.36990 * 155.84739 * 8 7 6 33 32 H 1.09001 * 110.36807 * 278.16761 * 8 7 6 34 33 H 1.08001 * 120.00112 * 359.97438 * 14 13 10 35 34 H 1.07997 * 119.99458 * 179.97438 * 15 14 13 36 35 H 1.07989 * 120.00196 * 179.97438 * 16 15 14 37 36 H 1.08006 * 119.99519 * 180.02562 * 24 17 16 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0063 5 6 0.9798 -2.4670 0.0770 6 6 0.1687 -2.5446 -1.2336 7 6 0.0399 -4.0722 -1.4724 8 6 1.4057 -4.5848 -0.9516 9 7 1.7062 -3.7376 0.2168 10 16 2.6979 -4.1486 1.4777 11 8 2.3818 -3.2621 2.5423 12 8 2.6293 -5.5629 1.5975 13 6 4.3478 -3.7703 0.9883 14 6 5.0755 -4.6828 0.2481 15 6 6.3703 -4.3861 -0.1354 16 6 6.9367 -3.1768 0.2208 17 6 6.2083 -2.2634 0.9604 18 9 7.6094 0.7294 1.8413 19 9 8.3297 -1.4309 1.7818 20 9 5.5708 0.0709 1.0734 21 9 7.4539 -0.4691 -0.0870 22 9 6.4466 -0.8909 2.9422 23 6 4.9124 -2.5582 1.3399 24 1 2.5642 -1.3875 -0.9054 25 1 2.6337 -1.3387 0.8725 26 1 0.3077 -2.3290 0.9240 27 1 -0.8136 -2.0898 -1.1067 28 1 0.7115 -2.0708 -2.0516 29 1 -0.7819 -4.4905 -0.8912 30 1 -0.0817 -4.2929 -2.5329 31 1 1.3295 -5.6302 -0.6526 32 1 2.1731 -4.4630 -1.7160 33 1 4.6331 -5.6280 -0.0300 34 1 6.9391 -5.0994 -0.7134 35 1 7.9481 -2.9452 -0.0784 36 1 4.3432 -1.8446 1.9172 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007727368.mol2 37 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 22:23:20 Heat of formation + Delta-G solvation = 168.459542 kcal Electronic energy + Delta-G solvation = -35048.280862 eV Core-core repulsion = 29247.150874 eV Total energy + Delta-G solvation = -5801.129988 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 22.80 seconds Orbital eigenvalues (eV) -44.48576 -44.35497 -44.26899 -44.18794 -43.65982 -41.21181 -40.38407 -38.89644 -38.68857 -37.28525 -34.93678 -33.39847 -32.71501 -32.27364 -31.95372 -27.18687 -25.22008 -24.23113 -23.16507 -22.20297 -20.40679 -19.97661 -19.39022 -18.62661 -17.81500 -17.71188 -17.19076 -16.43193 -16.17853 -15.91821 -15.78128 -15.56643 -15.52755 -15.37539 -15.12013 -14.89710 -14.86070 -14.46147 -14.39197 -14.32548 -14.26554 -14.14774 -14.11632 -14.02213 -13.99573 -13.77824 -13.71162 -13.69858 -13.53942 -13.49308 -13.36155 -12.99354 -12.71335 -12.50760 -12.40113 -12.04124 -11.97179 -11.69429 -11.53060 -11.48435 -11.42883 -11.03800 -10.35400 -10.28462 -10.19826 -9.58450 -5.35309 -4.89380 -3.36901 -1.31487 -1.02295 -0.90540 1.36310 1.70083 2.29127 2.42666 2.60177 2.95559 3.01992 3.16088 3.31343 3.43425 3.55371 3.85224 3.90858 3.98603 4.08293 4.18262 4.31930 4.36898 4.43628 4.45915 4.51127 4.72749 4.76979 4.88080 4.96134 5.02816 5.10210 5.18045 5.30066 5.47613 5.52465 7.99559 8.29637 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010735 B = 0.005257 C = 0.004127 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2607.690520 B = 5324.508668 C = 6782.789364 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.714 6.714 2 C 0.473 3.527 3 O -0.751 6.751 4 C -0.186 4.186 5 C 0.178 3.822 6 C -0.109 4.109 7 C -0.118 4.118 8 C 0.102 3.898 9 N -0.999 5.999 10 S 2.713 3.287 11 O -0.984 6.984 12 O -0.927 6.927 13 C -0.635 4.635 14 C 0.017 3.983 15 C -0.031 4.031 16 C -0.050 4.050 17 C 0.309 3.691 18 F -0.209 7.209 19 F -0.149 7.149 20 F -0.158 7.158 21 F -0.156 7.156 22 F -0.178 7.178 23 C -0.043 4.043 24 H 0.091 0.909 25 H 0.053 0.947 26 H 0.054 0.946 27 H 0.062 0.938 28 H 0.066 0.934 29 H 0.080 0.920 30 H 0.116 0.884 31 H 0.117 0.883 32 H 0.104 0.896 33 H 0.232 0.768 34 H 0.261 0.739 35 H 0.213 0.787 36 H 0.153 0.847 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.808 -28.562 -8.228 31.628 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 -0.631 6.631 2 C 0.312 3.688 3 O -0.670 6.670 4 C -0.226 4.226 5 C 0.072 3.928 6 C -0.148 4.148 7 C -0.156 4.156 8 C -0.020 4.020 9 N -0.840 5.840 10 S 2.802 3.198 11 O -0.974 6.974 12 O -0.917 6.917 13 C -0.718 4.718 14 C -0.001 4.001 15 C -0.047 4.047 16 C -0.067 4.067 17 C 0.303 3.697 18 F -0.209 7.209 19 F -0.147 7.147 20 F -0.156 7.156 21 F -0.155 7.155 22 F -0.177 7.177 23 C -0.062 4.062 24 H 0.109 0.891 25 H 0.071 0.929 26 H 0.072 0.928 27 H 0.081 0.919 28 H 0.085 0.915 29 H 0.098 0.902 30 H 0.134 0.866 31 H 0.135 0.865 32 H 0.123 0.877 33 H 0.249 0.751 34 H 0.277 0.723 35 H 0.229 0.771 36 H 0.171 0.829 Dipole moment (debyes) X Y Z Total from point charges 10.409 -28.640 -7.365 31.350 hybrid contribution 1.022 3.066 0.830 3.337 sum 11.431 -25.573 -6.535 28.764 Atomic orbital electron populations 1.90558 1.18910 1.91390 1.62257 1.19013 0.86512 0.88041 0.75278 1.90637 1.74744 1.37665 1.63983 1.22798 1.00018 0.97905 1.01924 1.20883 0.91469 0.79870 1.00541 1.22467 0.99658 0.98512 0.94179 1.22845 0.97165 0.91928 1.03707 1.22643 0.98394 0.94911 0.86098 1.58599 1.59048 1.26213 1.40092 1.01470 0.72756 0.73317 0.72241 1.93624 1.83138 1.67593 1.53065 1.93621 1.86126 1.26955 1.84990 1.31815 1.26614 0.97700 1.15690 1.22374 0.93691 0.98510 0.85525 1.22640 0.94244 0.90438 0.97425 1.22869 1.04810 0.87803 0.91194 1.27656 0.88157 0.48551 1.05356 1.99999 1.39355 1.98065 1.83437 1.99913 1.45655 1.78193 1.90958 1.99931 1.21930 1.96759 1.97028 1.99914 1.67933 1.92373 1.55252 1.99924 1.51521 1.98271 1.67966 1.21223 0.91636 0.96111 0.97235 0.89101 0.92888 0.92795 0.91903 0.91536 0.90151 0.86579 0.86499 0.87744 0.75124 0.72282 0.77055 0.82947 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 461. 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 -0.71 -49.79 15.67 19.05 0.30 -49.49 16 2 C 0.47 31.64 7.86 71.23 0.56 32.20 16 3 O -0.75 -57.77 18.00 19.04 0.34 -57.42 16 4 C -0.19 -8.96 5.31 29.85 0.16 -8.80 16 5 C 0.18 6.80 2.46 45.34 0.11 6.91 16 6 C -0.11 -3.53 5.46 31.78 0.17 -3.36 16 7 C -0.12 -2.10 7.08 31.98 0.23 -1.87 16 8 C 0.10 1.43 7.14 86.85 0.62 2.05 16 9 N -1.00 -25.12 3.40 -484.26 -1.65 -26.76 16 10 S 2.71 67.17 5.43 -56.49 -0.31 66.86 16 11 O -0.98 -36.47 16.07 -128.00 -2.06 -38.53 16 12 O -0.93 -19.51 16.85 -128.00 -2.16 -21.66 16 13 C -0.63 -11.42 5.97 22.27 0.13 -11.29 16 14 C 0.02 0.06 9.52 22.27 0.21 0.28 16 15 C -0.03 0.04 10.05 22.27 0.22 0.26 16 16 C -0.05 -0.49 8.63 22.27 0.19 -0.30 16 17 C 0.31 7.82 4.82 22.27 0.11 7.93 16 18 F -0.21 -10.47 16.66 44.97 0.75 -9.72 16 19 F -0.15 -5.11 15.18 44.97 0.68 -4.43 16 20 F -0.16 -7.97 15.16 44.97 0.68 -7.29 16 21 F -0.16 -5.91 15.45 44.97 0.69 -5.21 16 22 F -0.18 -7.86 15.46 44.97 0.70 -7.17 16 23 C -0.04 -1.18 7.35 22.27 0.16 -1.02 16 24 H 0.09 3.85 8.01 -2.39 -0.02 3.83 16 25 H 0.05 2.55 5.38 -2.39 -0.01 2.53 16 26 H 0.05 2.42 7.95 -2.38 -0.02 2.41 16 27 H 0.06 2.41 7.67 -2.39 -0.02 2.40 16 28 H 0.07 2.19 7.76 -2.39 -0.02 2.17 16 29 H 0.08 1.39 8.14 -2.39 -0.02 1.37 16 30 H 0.12 1.31 8.14 -2.39 -0.02 1.29 16 31 H 0.12 0.94 7.81 -2.39 -0.02 0.92 16 32 H 0.10 0.74 8.14 -2.39 -0.02 0.72 16 33 H 0.23 -1.35 7.74 -2.91 -0.02 -1.37 16 34 H 0.26 -3.81 8.06 -2.91 -0.02 -3.83 16 35 H 0.21 1.16 7.40 -2.92 -0.02 1.14 16 36 H 0.15 5.58 5.91 -2.91 -0.02 5.56 16 Total: -1.00 -119.31 333.09 0.61 -118.70 By element: Atomic # 1 Polarization: 19.39 SS G_CDS: -0.25 Total: 19.14 kcal Atomic # 6 Polarization: 20.11 SS G_CDS: 2.88 Total: 23.00 kcal Atomic # 7 Polarization: -25.12 SS G_CDS: -1.65 Total: -26.76 kcal Atomic # 8 Polarization: -163.54 SS G_CDS: -3.57 Total: -167.11 kcal Atomic # 9 Polarization: -37.32 SS G_CDS: 3.50 Total: -33.82 kcal Atomic # 16 Polarization: 67.17 SS G_CDS: -0.31 Total: 66.86 kcal Total: -119.31 0.61 -118.70 kcal The number of atoms in the molecule is 36 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. REAL300007727368.mol2 37 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 287.158 kcal (2) G-P(sol) polarization free energy of solvation -119.309 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.849 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.699 kcal (6) G-S(sol) free energy of system = (1) + (5) 168.460 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.80 seconds