Wall clock time and date at job start Thu Jan 16 2020 21:20:59 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 1.21925 * 1 3 3 O 1.21917 * 120.00504 * 2 1 4 4 C 1.50707 * 119.99565 * 179.72895 * 2 1 3 5 5 C 1.52997 * 109.47237 * 359.97438 * 4 2 1 6 6 H 1.08998 * 109.47157 * 305.00228 * 5 4 2 7 7 N 1.46494 * 109.47146 * 65.00336 * 5 4 2 8 8 S 1.65600 * 120.00094 * 222.22772 * 7 5 4 9 9 O 1.42100 * 106.40344 * 179.48605 * 8 7 5 10 10 O 1.42100 * 106.40412 * 312.40692 * 8 7 5 11 11 C 1.76200 * 107.21936 * 65.94707 * 8 7 5 12 12 C 1.38240 * 119.99946 * 270.27571 * 11 8 7 13 13 C 1.38226 * 120.00096 * 180.02562 * 12 11 8 14 14 C 1.38241 * 120.00180 * 359.97387 * 13 12 11 15 Xx 1.80996 * 120.00178 * 179.97438 * 14 13 12 16 15 F 7.36793 * 35.02190 * 38.26851 * 2 1 3 17 16 F 1.60991 * 90.00340 * 134.99703 * 15 14 13 18 17 F 1.61007 * 89.99847 * 314.99811 * 15 14 13 19 18 F 1.60999 * 90.00038 * 224.99842 * 15 14 13 20 19 F 1.61001 * 90.00362 * 44.99548 * 15 14 13 21 20 C 1.38231 * 119.99683 * 359.95759 * 14 13 12 22 21 C 1.38232 * 120.00095 * 89.99757 * 11 8 7 23 22 C 1.52996 * 109.47029 * 185.00577 * 5 4 2 24 23 C 1.53001 * 117.50443 * 105.11520 * 23 5 4 25 24 C 1.52999 * 60.00069 * 107.48877 * 24 23 5 26 25 H 1.09002 * 109.47317 * 120.00152 * 4 2 1 27 26 H 1.09010 * 109.46785 * 239.99987 * 4 2 1 28 27 H 0.96995 * 120.00318 * 42.22590 * 7 5 4 29 28 H 1.08003 * 119.99505 * 359.97317 * 12 11 8 30 29 H 1.08005 * 120.00262 * 179.97438 * 13 12 11 31 30 H 1.08005 * 119.99626 * 180.02562 * 21 14 13 32 31 H 1.08002 * 120.00234 * 0.20966 * 22 11 8 33 32 H 1.09001 * 115.55213 * 319.40202 * 23 5 4 34 33 H 1.08997 * 117.50389 * 214.97935 * 24 23 5 35 34 H 1.09001 * 117.49530 * 359.97438 * 24 23 5 36 35 H 1.09002 * 117.49612 * 252.51231 * 25 24 23 37 36 H 1.08998 * 117.50095 * 107.49481 * 25 24 23 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 6 0.9784 -2.4680 0.0123 6 1 0.2946 -2.3569 0.8538 7 7 0.2170 -2.4661 -1.2392 8 16 -1.4140 -2.7518 -1.2166 9 8 -1.8543 -2.6712 -2.5652 10 8 -1.6090 -3.9003 -0.4027 11 6 -2.1677 -1.4054 -0.3659 12 6 -2.3407 -1.4635 1.0044 13 6 -2.9324 -0.4075 1.6718 14 6 -3.3508 0.7070 0.9690 15 9 -4.8146 3.3198 2.6188 16 9 -3.2204 3.1256 1.0074 17 9 -5.0322 1.0533 2.6781 18 9 -5.2645 2.1688 0.7068 19 9 -2.9881 2.0101 2.9786 20 6 -3.1765 0.7657 -0.4011 21 6 -2.5808 -0.2886 -1.0679 22 6 1.7392 -3.7888 0.1444 23 6 1.6980 -4.4953 1.5009 24 6 0.9137 -5.0654 0.3174 25 1 2.5994 -1.3672 -0.8835 26 1 2.5994 -1.3587 0.8965 27 1 0.6681 -2.2974 -2.0811 28 1 -2.0142 -2.3344 1.5534 29 1 -3.0680 -0.4531 2.7423 30 1 -3.5030 1.6366 -0.9501 31 1 -2.4447 -0.2427 -2.1383 32 1 2.6611 -3.8601 -0.4327 33 1 2.5930 -5.0314 1.8167 34 1 1.1292 -4.0189 2.2994 35 1 -0.1714 -4.9642 0.3372 36 1 1.2927 -5.9765 -0.1455 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017619608.mol2 37 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 21:20:59 Heat of formation + Delta-G solvation = 231.388833 kcal Electronic energy + Delta-G solvation = -34893.017066 eV Core-core repulsion = 29094.615896 eV Total energy + Delta-G solvation = -5798.401170 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 13.46 seconds Orbital eigenvalues (eV) -43.87624 -41.67447 -40.69976 -40.18047 -40.16752 -40.10369 -40.07622 -40.01744 -39.07678 -38.54724 -37.25079 -36.09287 -32.74145 -32.57976 -32.23409 -26.91520 -24.14631 -24.00758 -23.15709 -22.80137 -22.15256 -21.31709 -19.75388 -19.38251 -19.16501 -19.04833 -18.58073 -17.79025 -16.86245 -16.53301 -16.29388 -15.93069 -15.76392 -15.33460 -15.03292 -14.93998 -14.48968 -14.27522 -13.86545 -13.69924 -13.58929 -13.40011 -13.38437 -13.01599 -12.73099 -12.67399 -12.17701 -12.11678 -11.95969 -11.56667 -11.38870 -11.26871 -11.11159 -11.05851 -11.02071 -10.72253 -10.58756 -10.54257 -10.34029 -10.15317 -10.01271 -9.83822 -9.68128 -9.32828 -8.71500 -8.57935 -5.84897 -2.85848 -1.24974 -0.99664 -0.56792 -0.35479 -0.17670 0.70087 1.38637 1.94048 2.06288 2.35357 2.70696 2.92576 3.06150 3.22212 3.30678 3.33992 3.50231 3.63124 3.66944 3.76200 3.91293 3.92748 4.02812 4.10779 4.28321 4.35130 4.36689 4.45994 4.56669 4.60941 5.11210 5.15721 5.31196 5.37314 5.44707 5.55897 5.60142 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013667 B = 0.004210 C = 0.003905 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2048.282574 B = 6649.044183 C = 7168.364203 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.230 6.230 2 C 0.522 3.478 3 O -0.187 6.187 4 C 0.025 3.975 5 C 0.126 3.874 6 H 0.150 0.850 7 N -1.017 6.017 8 S 2.739 3.261 9 O -0.943 6.943 10 O -0.921 6.921 11 C -0.705 4.705 12 C 0.041 3.959 13 C -0.177 4.177 14 C 0.476 3.524 15 F -0.282 7.282 16 F -0.584 7.584 17 F -0.597 7.597 18 F -0.603 7.603 19 F -0.584 7.584 20 C -0.183 4.183 21 C 0.043 3.957 22 C -0.121 4.121 23 C -0.160 4.160 24 C -0.191 4.191 25 H 0.276 0.724 26 H 0.263 0.737 27 H 0.461 0.539 28 H 0.230 0.770 29 H 0.130 0.870 30 H 0.117 0.883 31 H 0.212 0.788 32 H 0.194 0.806 33 H 0.127 0.873 34 H 0.113 0.887 35 H 0.120 0.880 36 H 0.120 0.880 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 50.156 -40.599 -19.613 67.443 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 -0.125 6.125 2 C 0.332 3.668 3 O -0.083 6.083 4 C -0.015 4.015 5 C 0.014 3.986 6 H 0.168 0.832 7 N -0.792 5.792 8 S 2.821 3.179 9 O -0.933 6.933 10 O -0.911 6.911 11 C -0.784 4.784 12 C 0.023 3.977 13 C -0.195 4.195 14 C 0.466 3.534 15 F -0.282 7.282 16 F -0.582 7.582 17 F -0.595 7.595 18 F -0.601 7.601 19 F -0.580 7.580 20 C -0.202 4.202 21 C 0.025 3.975 22 C -0.140 4.140 23 C -0.198 4.198 24 C -0.229 4.229 25 H 0.292 0.708 26 H 0.278 0.722 27 H 0.305 0.695 28 H 0.246 0.754 29 H 0.147 0.853 30 H 0.135 0.865 31 H 0.228 0.772 32 H 0.211 0.789 33 H 0.145 0.855 34 H 0.131 0.869 35 H 0.138 0.862 36 H 0.138 0.862 Dipole moment (debyes) X Y Z Total from point charges 49.319 -40.610 -19.757 66.872 hybrid contribution -2.195 3.609 1.342 4.432 sum 47.123 -37.001 -18.415 62.680 Atomic orbital electron populations 1.91712 1.09863 1.45738 1.65199 1.23536 0.87159 0.84863 0.71198 1.91508 1.57906 0.92156 1.66754 1.28585 0.97636 0.53601 1.21647 1.22818 0.97426 0.89596 0.88719 0.83209 1.56513 1.27188 1.78357 1.17176 1.01377 0.72364 0.71617 0.72528 1.93673 1.79374 1.86061 1.34183 1.93591 1.83896 1.43156 1.70447 1.31621 1.21923 1.19453 1.05401 1.21342 0.90391 0.93834 0.92120 1.21872 1.02518 0.91355 1.03805 1.25641 0.80800 0.63751 0.83203 1.99918 1.99722 1.68574 1.59954 1.99890 1.96722 1.90847 1.70720 1.99897 1.85130 1.79339 1.95097 1.99879 1.93508 1.92744 1.73954 1.99880 1.87137 1.98165 1.72793 1.21732 1.04387 1.03408 0.90700 1.21143 0.88864 0.86197 1.01310 1.23130 1.03879 0.81480 1.05484 1.23584 1.04094 1.01378 0.90729 1.24117 1.02057 0.95043 1.01643 0.70842 0.72151 0.69496 0.75373 0.85252 0.86483 0.77169 0.78872 0.85479 0.86906 0.86212 0.86174 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 213. 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 -0.23 -1.11 11.86 19.04 0.23 -0.88 16 2 C 0.52 -5.71 7.92 71.24 0.56 -5.15 16 3 O -0.19 0.64 18.00 19.07 0.34 0.98 16 4 C 0.03 -0.80 5.43 29.85 0.16 -0.64 16 5 C 0.13 -2.82 1.91 44.99 0.09 -2.73 16 6 H 0.15 -2.97 7.05 -2.39 -0.02 -2.99 16 7 N -1.02 16.73 4.56 -169.41 -0.77 15.96 16 8 S 2.74 5.36 5.61 -56.49 -0.32 5.05 16 9 O -0.94 -8.45 17.28 -128.00 -2.21 -10.66 16 10 O -0.92 -3.41 13.81 -128.00 -1.77 -5.17 16 11 C -0.70 -13.33 3.76 22.27 0.08 -13.24 16 12 C 0.04 1.05 8.42 22.27 0.19 1.24 16 13 C -0.18 -9.49 8.62 22.27 0.19 -9.30 16 14 C 0.48 34.79 4.82 22.27 0.11 34.90 16 15 F -0.28 -33.63 16.66 44.97 0.75 -32.88 16 16 F -0.58 -63.00 15.31 44.97 0.69 -62.31 16 17 F -0.60 -65.90 15.32 44.97 0.69 -65.21 16 18 F -0.60 -67.47 15.31 44.97 0.69 -66.78 16 19 F -0.58 -61.95 15.31 44.97 0.69 -61.26 16 20 C -0.18 -10.44 8.62 22.27 0.19 -10.25 16 21 C 0.04 1.29 8.38 22.27 0.19 1.48 16 22 C -0.12 3.00 5.30 -10.79 -0.06 2.94 16 23 C -0.16 2.90 10.18 30.59 0.31 3.22 16 24 C -0.19 2.57 10.09 30.59 0.31 2.88 16 25 H 0.28 -12.46 8.14 -2.39 -0.02 -12.48 16 26 H 0.26 -10.82 8.14 -2.38 -0.02 -10.84 16 27 H 0.46 -11.91 8.91 -96.75 -0.86 -12.77 16 28 H 0.23 2.16 7.62 -2.91 -0.02 2.14 16 29 H 0.13 8.01 7.40 -2.91 -0.02 7.99 16 30 H 0.12 7.83 7.40 -2.91 -0.02 7.81 16 31 H 0.21 3.73 7.62 -2.91 -0.02 3.71 16 32 H 0.19 -6.64 8.14 -2.39 -0.02 -6.66 16 33 H 0.13 -2.45 8.14 -2.39 -0.02 -2.47 16 34 H 0.11 -1.84 8.09 -2.39 -0.02 -1.86 16 35 H 0.12 -0.78 4.80 -2.39 -0.01 -0.79 16 36 H 0.12 -1.65 8.14 -2.39 -0.02 -1.67 16 Total: -1.00 -308.95 332.06 0.23 -308.72 By element: Atomic # 1 Polarization: -29.81 SS G_CDS: -1.09 Total: -30.90 kcal Atomic # 6 Polarization: 3.02 SS G_CDS: 2.32 Total: 5.35 kcal Atomic # 7 Polarization: 16.73 SS G_CDS: -0.77 Total: 15.96 kcal Atomic # 8 Polarization: -12.32 SS G_CDS: -3.41 Total: -15.73 kcal Atomic # 9 Polarization: -291.94 SS G_CDS: 3.50 Total: -288.44 kcal Atomic # 16 Polarization: 5.36 SS G_CDS: -0.32 Total: 5.05 kcal Total: -308.95 0.23 -308.72 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. REAL300017619608.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 540.108 kcal (2) G-P(sol) polarization free energy of solvation -308.952 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 231.156 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.233 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -308.719 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.389 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.46 seconds