Wall clock time and date at job start Thu Jan 16 2020 19:32:49 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 C 1.53006 * 1 3 3 N 1.46496 * 109.46995 * 2 1 4 4 C 1.46499 * 119.99922 * 85.00548 * 3 2 1 5 5 C 1.53000 * 109.47383 * 84.99979 * 4 3 2 6 6 C 1.53000 * 109.46876 * 180.02562 * 5 4 3 7 7 C 1.50708 * 109.46755 * 179.97438 * 6 5 4 8 8 O 1.21919 * 119.99809 * 359.97438 * 7 6 5 9 9 O 1.21919 * 119.99796 * 179.97438 * 7 6 5 10 10 S 1.65605 * 119.99928 * 264.99900 * 3 2 1 11 11 O 1.42097 * 106.40171 * 203.53985 * 10 3 2 12 12 O 1.42097 * 106.40401 * 336.46455 * 10 3 2 13 13 C 1.76202 * 107.21571 * 90.00455 * 10 3 2 14 14 C 1.38236 * 119.99685 * 270.27159 * 13 10 3 15 15 C 1.38240 * 119.99748 * 180.02562 * 14 13 10 16 16 C 1.38233 * 120.00152 * 359.97438 * 15 14 13 17 Xx 1.80994 * 119.99924 * 179.97438 * 16 15 14 18 17 F 9.03909 * 51.00872 * 324.09668 * 2 1 3 19 18 F 1.61003 * 89.99933 * 135.00383 * 17 16 15 20 19 F 1.60995 * 90.00234 * 315.00012 * 17 16 15 21 20 F 1.61005 * 90.00110 * 225.00138 * 17 16 15 22 21 F 1.60994 * 90.00056 * 45.00435 * 17 16 15 23 22 C 1.38239 * 119.99614 * 359.95809 * 16 15 14 24 23 C 1.38228 * 120.00315 * 359.85307 * 23 16 15 25 24 H 1.09001 * 109.47002 * 299.99701 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00138 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.46801 * 120.00145 * 2 1 3 29 28 H 1.09001 * 109.46998 * 239.99741 * 2 1 3 30 29 H 1.09003 * 109.46871 * 205.00071 * 4 3 2 31 30 H 1.08996 * 109.47234 * 324.99306 * 4 3 2 32 31 H 1.09002 * 109.46712 * 299.99673 * 5 4 3 33 32 H 1.08996 * 109.47485 * 59.99480 * 5 4 3 34 33 H 1.09002 * 109.47132 * 299.99353 * 6 5 4 35 34 H 1.09002 * 109.47432 * 59.99903 * 6 5 4 36 35 H 1.07999 * 120.00399 * 359.97438 * 14 13 10 37 36 H 1.07998 * 119.99873 * 179.97438 * 15 14 13 38 37 H 1.08005 * 119.99362 * 180.02562 * 23 16 15 39 38 H 1.08005 * 120.00031 * 179.97438 * 24 23 16 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 1.5301 0.0000 0.0000 3 7 2.0184 1.3812 0.0000 4 6 2.1584 2.1086 1.2639 5 6 3.5153 1.7839 1.8917 6 6 3.6611 2.5431 3.2120 7 6 4.9975 2.2228 3.8306 8 8 5.7621 1.4577 3.2679 9 8 5.3140 2.7286 4.8938 10 16 2.4122 2.1202 -1.4287 11 8 3.3284 3.1570 -1.1050 12 8 2.7095 1.0799 -2.3500 13 6 0.9555 2.9119 -2.0253 14 6 0.0848 2.2256 -2.8511 15 6 -1.0578 2.8469 -3.3196 16 6 -1.3300 4.1541 -2.9618 17 9 -4.1573 5.6908 -4.1199 18 9 -3.1158 5.5466 -2.1017 19 9 -2.5354 4.3890 -5.0498 20 9 -1.9667 6.2843 -3.9237 21 9 -3.6846 3.6513 -3.2279 22 6 -0.4599 4.8398 -2.1349 23 6 0.6806 4.2173 -1.6633 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 2.0922 3.1802 1.0756 30 1 1.3619 1.8097 1.9453 31 1 3.5814 0.7123 2.0800 32 1 4.3118 2.0828 1.2103 33 1 3.5949 3.6148 3.0241 34 1 2.8646 2.2437 3.8932 35 1 0.2976 1.2045 -3.1309 36 1 -1.7379 2.3110 -3.9650 37 1 -0.6728 5.8610 -1.8551 38 1 1.3606 4.7532 -1.0176 RHF calculation, no. of doubly occupied orbitals= 67 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017130035.mol2 39 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 19:32:49 Heat of formation + Delta-G solvation = 197.496823 kcal Electronic energy + Delta-G solvation = -33849.073324 eV Core-core repulsion = 28021.891008 eV Total energy + Delta-G solvation = -5827.182316 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 17.88 seconds Orbital eigenvalues (eV) -43.93337 -41.62180 -40.60113 -40.15558 -40.10541 -40.02857 -39.92487 -39.28826 -38.66512 -38.49504 -37.05524 -35.39451 -32.51742 -32.11893 -31.50248 -28.38263 -24.54482 -24.02821 -23.90556 -23.24196 -22.48355 -20.21012 -19.56935 -19.42125 -19.01193 -18.91158 -18.43988 -17.35996 -16.51494 -16.26119 -16.16119 -15.83334 -15.51056 -15.01207 -14.87500 -14.69549 -14.48919 -14.37562 -14.06736 -13.81989 -13.65788 -13.26470 -13.21114 -13.14264 -13.06479 -12.64608 -12.57845 -12.56552 -12.11645 -12.06248 -11.90381 -11.68553 -11.23455 -11.01250 -10.97874 -10.67603 -10.52191 -10.46739 -10.29694 -10.25079 -10.07325 -9.95446 -9.76639 -9.61901 -9.25536 -8.64642 -8.52752 -5.79166 -2.79970 -1.07944 -0.82332 -0.44794 -0.43487 -0.10949 0.67911 1.69201 2.16190 2.42556 2.67113 3.04382 3.37989 3.39559 3.42333 3.53034 3.65650 3.72870 3.73876 3.90579 3.95367 4.19077 4.25895 4.34293 4.40751 4.42772 4.46864 4.56427 4.63551 4.66938 4.73626 4.88283 5.03505 5.07573 5.32300 5.39203 5.49636 5.53612 5.62659 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.015897 B = 0.002755 C = 0.002628 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1760.876824 B =10160.794552 C =10651.293423 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.200 4.200 2 C 0.104 3.896 3 N -0.953 5.953 4 C 0.106 3.894 5 C -0.201 4.201 6 C 0.057 3.943 7 C 0.544 3.456 8 O -0.171 6.171 9 O -0.146 6.146 10 S 2.736 3.264 11 O -0.936 6.936 12 O -0.960 6.960 13 C -0.711 4.711 14 C 0.031 3.969 15 C -0.188 4.188 16 C 0.470 3.530 17 F -0.281 7.281 18 F -0.571 7.571 19 F -0.612 7.612 20 F -0.589 7.589 21 F -0.593 7.593 22 C -0.181 4.181 23 C 0.044 3.956 24 H 0.082 0.918 25 H 0.023 0.977 26 H 0.079 0.921 27 H 0.155 0.845 28 H 0.091 0.909 29 H 0.127 0.873 30 H 0.160 0.840 31 H 0.149 0.851 32 H 0.117 0.883 33 H 0.255 0.745 34 H 0.271 0.729 35 H 0.202 0.798 36 H 0.120 0.880 37 H 0.133 0.867 38 H 0.235 0.765 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 53.463 -27.318 52.413 79.698 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 -0.258 4.258 2 C -0.019 4.019 3 N -0.795 5.795 4 C -0.020 4.020 5 C -0.239 4.239 6 C 0.020 3.980 7 C 0.351 3.649 8 O -0.070 6.070 9 O -0.045 6.045 10 S 2.818 3.182 11 O -0.926 6.926 12 O -0.950 6.950 13 C -0.789 4.789 14 C 0.013 3.987 15 C -0.207 4.207 16 C 0.460 3.540 17 F -0.281 7.281 18 F -0.568 7.568 19 F -0.609 7.609 20 F -0.587 7.587 21 F -0.588 7.588 22 C -0.200 4.200 23 C 0.027 3.973 24 H 0.100 0.900 25 H 0.043 0.957 26 H 0.098 0.902 27 H 0.172 0.828 28 H 0.109 0.891 29 H 0.145 0.855 30 H 0.178 0.822 31 H 0.167 0.833 32 H 0.135 0.865 33 H 0.270 0.730 34 H 0.287 0.713 35 H 0.219 0.781 36 H 0.138 0.862 37 H 0.150 0.850 38 H 0.251 0.749 Dipole moment (debyes) X Y Z Total from point charges 54.702 -27.411 52.222 80.441 hybrid contribution -3.054 1.364 -1.818 3.807 sum 51.648 -26.046 50.404 76.723 Atomic orbital electron populations 1.22479 0.97068 1.03553 1.02718 1.21926 0.93085 0.79165 1.07707 1.57737 1.77807 1.23882 1.20113 1.22249 0.94424 0.99780 0.85535 1.23875 0.99608 1.07004 0.93460 1.27664 0.60938 1.11704 0.97670 1.23526 0.80982 0.77501 0.82913 1.91569 1.08840 1.47037 1.59519 1.91569 1.27324 1.61727 1.23842 1.01426 0.71160 0.72516 0.73108 1.93568 1.57413 1.57858 1.83750 1.93594 1.81977 1.56608 1.62836 1.31951 1.25150 1.06611 1.15228 1.21132 0.86104 1.00679 0.90782 1.21822 1.01251 0.92575 1.05044 1.25688 0.58148 0.84291 0.85895 1.99916 1.32028 1.99847 1.96295 1.99887 1.91710 1.89159 1.76076 1.99900 1.78917 1.99907 1.82208 1.99876 1.72663 1.87498 1.98656 1.99882 1.76811 1.82750 1.99406 1.21864 0.94705 1.03742 0.99666 1.21358 0.89647 0.91924 0.94418 0.89954 0.95749 0.90236 0.82764 0.89083 0.85492 0.82223 0.83269 0.86452 0.72978 0.71323 0.78072 0.86172 0.84953 0.74899 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 335. 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 -0.20 -0.61 10.24 71.98 0.74 0.13 16 2 C 0.10 -0.70 6.40 86.38 0.55 -0.15 16 3 N -0.95 6.63 2.78 -515.79 -1.44 5.19 16 4 C 0.11 -2.39 5.35 86.38 0.46 -1.93 16 5 C -0.20 6.65 4.82 30.59 0.15 6.80 16 6 C 0.06 -2.57 5.78 29.85 0.17 -2.40 16 7 C 0.54 -19.86 8.06 71.24 0.57 -19.29 16 8 O -0.17 4.90 16.88 19.06 0.32 5.23 16 9 O -0.15 4.46 18.00 19.06 0.34 4.80 16 10 S 2.74 23.73 5.65 -56.49 -0.32 23.41 16 11 O -0.94 -5.96 16.25 -128.00 -2.08 -8.04 16 12 O -0.96 -15.11 15.84 -128.00 -2.03 -17.14 16 13 C -0.71 -19.00 5.97 22.27 0.13 -18.86 16 14 C 0.03 1.20 8.40 22.27 0.19 1.39 16 15 C -0.19 -12.04 8.62 22.27 0.19 -11.85 16 16 C 0.47 37.25 4.82 22.27 0.11 37.36 16 17 F -0.28 -34.36 16.66 44.97 0.75 -33.61 16 18 F -0.57 -62.99 15.31 44.97 0.69 -62.30 16 19 F -0.61 -70.73 15.32 44.97 0.69 -70.04 16 20 F -0.59 -66.78 15.32 44.97 0.69 -66.09 16 21 F -0.59 -67.00 15.31 44.97 0.69 -66.31 16 22 C -0.18 -10.79 8.62 22.27 0.19 -10.60 16 23 C 0.04 1.42 9.52 22.27 0.21 1.63 16 24 H 0.08 -0.06 8.14 -2.39 -0.02 -0.08 16 25 H 0.02 0.33 6.98 -2.39 -0.02 0.31 16 26 H 0.08 0.22 8.14 -2.39 -0.02 0.20 16 27 H 0.15 -2.94 8.11 -2.39 -0.02 -2.96 16 28 H 0.09 -0.21 6.91 -2.39 -0.02 -0.23 16 29 H 0.13 -2.99 7.61 -2.39 -0.02 -3.00 16 30 H 0.16 -4.78 8.11 -2.39 -0.02 -4.80 16 31 H 0.15 -5.49 8.10 -2.39 -0.02 -5.50 16 32 H 0.12 -3.40 8.10 -2.39 -0.02 -3.42 16 33 H 0.25 -12.79 8.14 -2.39 -0.02 -12.81 16 34 H 0.27 -14.77 8.14 -2.39 -0.02 -14.79 16 35 H 0.20 5.44 7.62 -2.91 -0.02 5.42 16 36 H 0.12 8.79 7.40 -2.91 -0.02 8.77 16 37 H 0.13 8.76 7.40 -2.91 -0.02 8.74 16 38 H 0.23 3.30 7.62 -2.91 -0.02 3.28 16 Total: -1.00 -325.25 356.44 1.68 -323.57 By element: Atomic # 1 Polarization: -20.58 SS G_CDS: -0.29 Total: -20.87 kcal Atomic # 6 Polarization: -21.45 SS G_CDS: 3.67 Total: -17.78 kcal Atomic # 7 Polarization: 6.63 SS G_CDS: -1.44 Total: 5.19 kcal Atomic # 8 Polarization: -11.71 SS G_CDS: -3.44 Total: -15.16 kcal Atomic # 9 Polarization: -301.86 SS G_CDS: 3.50 Total: -298.36 kcal Atomic # 16 Polarization: 23.73 SS G_CDS: -0.32 Total: 23.41 kcal Total: -325.25 1.68 -323.57 kcal The number of atoms in the molecule is 38 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. REAL300017130035.mol2 39 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 521.065 kcal (2) G-P(sol) polarization free energy of solvation -325.249 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 195.816 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.681 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -323.568 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.497 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.88 seconds