Wall clock time and date at job start Thu Jan 16 2020 21:25:54 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 1.53005 * 1 3 3 C 1.52994 * 109.47086 * 2 1 4 4 C 1.50696 * 109.47539 * 174.57412 * 3 2 1 5 5 O 1.21923 * 120.00014 * 89.99300 * 4 3 2 6 6 O 1.21921 * 120.00214 * 270.00247 * 4 3 2 7 7 N 1.46501 * 109.47038 * 294.57297 * 3 2 1 8 8 C 1.46499 * 120.00039 * 305.83073 * 7 3 2 9 9 C 1.52999 * 109.47303 * 87.43520 * 8 7 3 10 10 S 1.65601 * 120.00136 * 125.82508 * 7 3 2 11 11 O 1.42093 * 106.40442 * 203.54218 * 10 7 3 12 12 O 1.42101 * 106.40274 * 336.46407 * 10 7 3 13 13 C 1.76202 * 107.21591 * 90.00052 * 10 7 3 14 14 C 1.38241 * 120.00298 * 270.27391 * 13 10 7 15 15 C 1.38225 * 120.00181 * 180.02562 * 14 13 10 16 16 C 1.38236 * 120.00252 * 359.97438 * 15 14 13 17 Xx 1.80997 * 120.00302 * 179.97438 * 16 15 14 18 17 F 9.03910 * 151.85979 * 164.06544 * 3 1 2 19 18 F 1.61006 * 89.99866 * 135.00139 * 17 16 15 20 19 F 1.60992 * 90.00226 * 315.00147 * 17 16 15 21 20 F 1.60998 * 90.00163 * 224.99924 * 17 16 15 22 21 F 1.60998 * 89.99929 * 45.00419 * 17 16 15 23 22 C 1.38244 * 119.99803 * 359.95926 * 16 15 14 24 23 C 1.38237 * 119.99703 * 90.00386 * 13 10 7 25 24 H 1.08996 * 109.47113 * 300.00043 * 1 2 3 26 25 H 1.08996 * 109.47104 * 60.00673 * 1 2 3 27 26 H 1.09003 * 109.46659 * 179.97438 * 1 2 3 28 27 H 1.09004 * 109.46989 * 119.99618 * 2 1 3 29 28 H 1.08997 * 109.47143 * 239.99401 * 2 1 3 30 29 H 1.09000 * 109.47378 * 54.57317 * 3 2 1 31 30 H 1.08999 * 109.47214 * 207.43482 * 8 7 3 32 31 H 1.09000 * 109.47038 * 327.43252 * 8 7 3 33 32 H 1.09001 * 109.46831 * 174.71473 * 9 8 7 34 33 H 1.08998 * 109.46758 * 294.70749 * 9 8 7 35 34 H 1.08999 * 109.47397 * 54.70994 * 9 8 7 36 35 H 1.07996 * 119.99719 * 359.97438 * 14 13 10 37 36 H 1.07999 * 120.00174 * 179.97438 * 15 14 13 38 37 H 1.08000 * 119.99809 * 180.02562 * 23 16 15 39 38 H 1.07999 * 120.00220 * 0.20375 * 24 13 10 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 6 2.0400 1.4424 0.0000 4 6 3.5410 1.4447 0.1343 5 8 4.2423 1.4122 -0.8625 6 8 4.0541 1.4788 1.2398 7 7 1.6613 2.0943 -1.2561 8 6 2.0234 1.4825 -2.5371 9 6 0.9348 0.4920 -2.9551 10 16 0.8237 3.5226 -1.2281 11 8 0.1429 3.6130 -2.4721 12 8 0.1593 3.5736 0.0270 13 6 2.0117 4.8237 -1.2153 14 6 2.4899 5.3114 -0.0134 15 6 3.4215 6.3325 -0.0034 16 6 3.8755 6.8657 -1.1952 17 9 6.1815 9.3913 -1.1704 18 9 5.9251 7.4577 -2.3428 19 9 4.2649 8.9486 -0.0214 20 9 4.2427 8.9912 -2.2977 21 9 5.9473 7.4151 -0.0665 22 6 3.3985 6.3771 -2.3972 23 6 2.4699 5.3531 -2.4073 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5137 -0.8900 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8934 -0.5138 0.8901 28 1 1.8934 -0.5139 -0.8899 29 1 1.5995 1.9836 0.8374 30 1 2.1192 2.2588 -3.2963 31 1 2.9725 0.9568 -2.4332 32 1 1.1566 0.1071 -3.9504 33 1 0.9032 -0.3341 -2.2448 34 1 -0.0309 0.9974 -2.9678 35 1 2.1349 4.8952 0.9177 36 1 3.7947 6.7138 0.9356 37 1 3.7535 6.7934 -3.3284 38 1 2.0972 4.9714 -3.3463 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 REAL300017634856.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 21:25:54 Heat of formation + Delta-G solvation = 175.314133 kcal Electronic energy + Delta-G solvation = -35350.905617 eV Core-core repulsion = 29522.761387 eV Total energy + Delta-G solvation = -5828.144230 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 19.75 seconds Orbital eigenvalues (eV) -44.45248 -44.33402 -44.22755 -44.15861 -43.69550 -41.22280 -40.23637 -38.60331 -37.66446 -37.12553 -34.77747 -33.53117 -33.20683 -32.93634 -31.41971 -27.38598 -24.84607 -24.56413 -23.90984 -22.54107 -20.88974 -20.01767 -19.27119 -18.83948 -17.70044 -16.87975 -16.81089 -16.62905 -16.33394 -15.90733 -15.66660 -15.53452 -15.49379 -15.35747 -15.21181 -14.99741 -14.84503 -14.55919 -14.47723 -14.28413 -14.22898 -14.19651 -14.06639 -13.97521 -13.77576 -13.74907 -13.67830 -13.56778 -13.40511 -13.26753 -13.20749 -13.11704 -12.81069 -12.71099 -12.55809 -12.34709 -11.96593 -11.94176 -11.72182 -11.60646 -11.43224 -11.36647 -11.06043 -10.68266 -10.14049 -10.08739 -9.00186 -5.34212 -4.88431 -3.52389 -1.45560 -0.87557 -0.73563 1.27492 1.73881 2.41640 2.43460 2.65157 2.74079 3.07151 3.29423 3.42171 3.71856 3.81978 3.85336 3.97936 4.12506 4.16783 4.21789 4.27315 4.34678 4.48559 4.56630 4.62178 4.66148 4.77073 4.81601 4.99349 5.12240 5.16430 5.28578 5.36433 5.53409 5.63860 5.69211 8.15180 8.46080 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.015498 B = 0.003749 C = 0.003501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1806.242532 B = 7466.534807 C = 7995.498128 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.115 4.115 3 C 0.093 3.907 4 C 0.471 3.529 5 O -0.704 6.704 6 O -0.742 6.742 7 N -0.959 5.959 8 C 0.104 3.896 9 C -0.177 4.177 10 S 2.699 3.301 11 O -0.938 6.938 12 O -0.958 6.958 13 C -0.682 4.682 14 C 0.041 3.959 15 C -0.131 4.131 16 C 0.389 3.611 17 F -0.200 7.200 18 F -0.161 7.161 19 F -0.164 7.164 20 F -0.156 7.156 21 F -0.169 7.169 22 C -0.122 4.122 23 C 0.053 3.947 24 H 0.056 0.944 25 H 0.061 0.939 26 H 0.076 0.924 27 H 0.059 0.941 28 H 0.076 0.924 29 H 0.099 0.901 30 H 0.095 0.905 31 H 0.085 0.915 32 H 0.084 0.916 33 H 0.066 0.934 34 H 0.063 0.937 35 H 0.203 0.797 36 H 0.203 0.797 37 H 0.218 0.782 38 H 0.232 0.768 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.627 2.084 -7.538 14.852 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 -0.206 4.206 2 C -0.154 4.154 3 C -0.015 4.015 4 C 0.308 3.692 5 O -0.620 6.620 6 O -0.660 6.660 7 N -0.799 5.799 8 C -0.020 4.020 9 C -0.235 4.235 10 S 2.786 3.214 11 O -0.928 6.928 12 O -0.948 6.948 13 C -0.764 4.764 14 C 0.023 3.977 15 C -0.149 4.149 16 C 0.384 3.616 17 F -0.200 7.200 18 F -0.159 7.159 19 F -0.163 7.163 20 F -0.155 7.155 21 F -0.167 7.167 22 C -0.140 4.140 23 C 0.036 3.964 24 H 0.075 0.925 25 H 0.080 0.920 26 H 0.095 0.905 27 H 0.077 0.923 28 H 0.094 0.906 29 H 0.117 0.883 30 H 0.113 0.887 31 H 0.103 0.897 32 H 0.102 0.898 33 H 0.085 0.915 34 H 0.082 0.918 35 H 0.219 0.781 36 H 0.220 0.780 37 H 0.235 0.765 38 H 0.248 0.752 Dipole moment (debyes) X Y Z Total from point charges -13.100 2.187 -7.502 15.253 hybrid contribution 2.156 1.528 0.538 2.696 sum -10.944 3.715 -6.963 13.493 Atomic orbital electron populations 1.21896 0.93355 1.02983 1.02384 1.21659 0.97619 0.93734 1.02431 1.21978 0.97897 0.96805 0.84859 1.19290 0.89163 0.75563 0.85152 1.90539 1.66209 1.61777 1.43489 1.90660 1.77722 1.63735 1.33919 1.57159 1.74001 1.36150 1.12567 1.21601 1.00416 0.98323 0.81654 1.22534 0.98620 0.99750 1.02608 1.02146 0.73466 0.72088 0.73749 1.93598 1.69616 1.86231 1.43395 1.93585 1.71089 1.86322 1.43808 1.32209 1.22347 1.21923 0.99905 1.21498 0.88117 0.88054 1.00066 1.22181 0.97057 0.95822 0.99832 1.28005 0.71397 0.65302 0.96877 2.00000 1.61687 1.58293 1.99975 1.99922 1.76893 1.46335 1.92775 1.99919 1.42136 1.81356 1.92896 1.99919 1.41205 1.79934 1.94392 1.99923 1.77404 1.45046 1.94363 1.22409 0.96546 0.96090 0.98908 1.21753 0.87581 0.87225 0.99875 0.92528 0.91963 0.90462 0.92273 0.90572 0.88293 0.88693 0.89660 0.89753 0.91537 0.91839 0.78064 0.78025 0.76518 0.75173 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 234. 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 -0.15 -3.77 8.95 71.98 0.64 -3.13 16 2 C -0.12 -3.84 4.84 30.59 0.15 -3.69 16 3 C 0.09 3.63 2.54 44.24 0.11 3.74 16 4 C 0.47 25.45 7.22 71.23 0.51 25.96 16 5 O -0.70 -40.62 15.13 19.04 0.29 -40.33 16 6 O -0.74 -47.03 18.00 19.05 0.34 -46.69 16 7 N -0.96 -29.83 2.15 -497.30 -1.07 -30.90 16 8 C 0.10 2.91 5.04 86.38 0.44 3.35 16 9 C -0.18 -3.91 8.56 71.98 0.62 -3.29 16 10 S 2.70 69.79 5.64 -56.49 -0.32 69.48 16 11 O -0.94 -22.83 16.08 -128.00 -2.06 -24.88 16 12 O -0.96 -28.21 15.81 -128.00 -2.02 -30.24 16 13 C -0.68 -15.34 5.97 22.27 0.13 -15.21 16 14 C 0.04 0.94 9.52 22.27 0.21 1.15 16 15 C -0.13 -3.08 8.62 22.27 0.19 -2.89 16 16 C 0.39 10.00 4.82 22.27 0.11 10.11 16 17 F -0.20 -8.69 16.66 44.97 0.75 -7.94 16 18 F -0.16 -5.86 15.31 44.97 0.69 -5.17 16 19 F -0.16 -5.82 15.32 44.97 0.69 -5.13 16 20 F -0.16 -5.19 15.32 44.97 0.69 -4.50 16 21 F -0.17 -6.63 15.31 44.97 0.69 -5.94 16 22 C -0.12 -2.27 8.62 22.27 0.19 -2.08 16 23 C 0.05 0.89 9.52 22.27 0.21 1.10 16 24 H 0.06 1.44 8.14 -2.39 -0.02 1.42 16 25 H 0.06 1.47 5.73 -2.39 -0.01 1.46 16 26 H 0.08 1.57 8.14 -2.39 -0.02 1.56 16 27 H 0.06 2.11 8.14 -2.39 -0.02 2.09 16 28 H 0.08 2.47 5.64 -2.39 -0.01 2.46 16 29 H 0.10 3.77 6.84 -2.39 -0.02 3.75 16 30 H 0.09 2.03 7.70 -2.39 -0.02 2.01 16 31 H 0.09 3.03 5.88 -2.39 -0.01 3.01 16 32 H 0.08 1.49 8.14 -2.39 -0.02 1.47 16 33 H 0.07 1.52 4.44 -2.39 -0.01 1.51 16 34 H 0.06 1.32 7.57 -2.39 -0.02 1.30 16 35 H 0.20 4.13 7.62 -2.91 -0.02 4.11 16 36 H 0.20 4.26 7.40 -2.91 -0.02 4.24 16 37 H 0.22 2.91 7.40 -2.91 -0.02 2.89 16 38 H 0.23 1.95 7.62 -2.91 -0.02 1.92 16 Total: -1.00 -83.84 341.35 1.91 -81.92 By element: Atomic # 1 Polarization: 35.47 SS G_CDS: -0.27 Total: 35.20 kcal Atomic # 6 Polarization: 11.61 SS G_CDS: 3.52 Total: 15.13 kcal Atomic # 7 Polarization: -29.83 SS G_CDS: -1.07 Total: -30.90 kcal Atomic # 8 Polarization: -138.69 SS G_CDS: -3.45 Total: -142.14 kcal Atomic # 9 Polarization: -32.18 SS G_CDS: 3.50 Total: -28.68 kcal Atomic # 16 Polarization: 69.79 SS G_CDS: -0.32 Total: 69.48 kcal Total: -83.84 1.91 -81.92 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. REAL300017634856.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 257.236 kcal (2) G-P(sol) polarization free energy of solvation -83.835 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.400 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.914 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.922 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.314 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.75 seconds