Wall clock time and date at job start Thu Jan 16 2020 19:22:37 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 C 1.52997 * 109.47127 * 2 1 4 4 H 1.08998 * 109.47192 * 305.00392 * 3 2 1 5 5 C 1.53000 * 109.47060 * 65.00062 * 3 2 1 6 6 C 1.53001 * 109.47049 * 185.00237 * 3 2 1 7 7 H 1.08998 * 109.47252 * 60.00195 * 6 3 2 8 8 N 1.46496 * 109.46907 * 180.02562 * 6 3 2 9 9 S 1.65598 * 120.00055 * 214.99684 * 8 6 3 10 10 O 1.42104 * 106.40529 * 178.54137 * 9 8 6 11 11 O 1.42101 * 106.40155 * 311.46350 * 9 8 6 12 12 C 1.76203 * 107.21761 * 65.00184 * 9 8 6 13 13 C 1.38214 * 120.00064 * 270.27738 * 12 9 8 14 14 C 1.38252 * 119.99886 * 179.97438 * 13 12 9 15 15 C 1.38213 * 120.00428 * 359.97354 * 14 13 12 16 16 C 1.38256 * 119.99873 * 359.97438 * 15 14 13 17 Xx 1.81001 * 120.00364 * 179.97438 * 16 15 14 18 17 F 9.25795 * 96.61404 * 315.03800 * 2 1 3 19 18 F 1.60996 * 89.99835 * 314.99985 * 17 16 15 20 19 F 1.60997 * 90.00013 * 134.99387 * 17 16 15 21 20 F 1.61002 * 89.99481 * 44.99789 * 17 16 15 22 21 F 1.60998 * 90.00195 * 224.99714 * 17 16 15 23 22 C 1.38217 * 119.99876 * 359.80642 * 16 15 14 24 23 C 1.50702 * 109.46781 * 300.00177 * 6 3 2 25 24 O 1.21915 * 120.00128 * 70.00341 * 24 6 3 26 25 O 1.21925 * 119.99446 * 249.99573 * 24 6 3 27 26 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 28 27 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 29 28 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 30 29 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 31 30 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 32 31 H 1.09000 * 109.47227 * 300.00275 * 5 3 2 33 32 H 1.09006 * 109.46717 * 59.99823 * 5 3 2 34 33 H 1.08995 * 109.47185 * 179.97438 * 5 3 2 35 34 H 0.97000 * 120.00037 * 35.00212 * 8 6 3 36 35 H 1.07998 * 119.99945 * 359.97125 * 13 12 9 37 36 H 1.08003 * 120.00068 * 179.97438 * 14 13 12 38 37 H 1.08002 * 120.00350 * 179.97438 * 15 14 13 39 38 H 1.07993 * 120.00151 * 179.97438 * 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 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 1 1.6054 1.9815 -0.8417 5 6 1.6353 2.1265 1.3074 6 6 3.5649 1.4443 -0.1258 7 1 3.8532 0.9570 -1.0572 8 7 4.0532 2.8254 -0.1252 9 16 5.3650 3.2403 -1.0468 10 8 5.5632 4.6347 -0.8582 11 8 6.3673 2.2695 -0.7781 12 6 4.9053 3.0269 -2.7343 13 6 5.1048 1.8088 -3.3562 14 6 4.7436 1.6412 -4.6802 15 6 4.1824 2.6916 -5.3818 16 6 3.9818 3.9097 -4.7594 17 9 2.5964 6.5071 -6.4985 18 9 4.2095 4.9637 -6.9285 19 9 2.2856 5.6071 -4.4280 20 9 2.1340 4.2899 -6.2788 21 9 4.3613 6.2810 -5.0776 22 6 4.3388 4.0759 -3.4345 23 6 4.1657 0.6989 1.0381 24 8 4.0362 -0.5106 1.1197 25 8 4.7815 1.3056 1.8979 26 1 -0.3633 0.5138 0.8900 27 1 -0.3633 0.5138 -0.8899 28 1 -0.3633 -1.0277 -0.0005 29 1 1.8933 -0.5139 0.8900 30 1 1.8934 -0.5139 -0.8900 31 1 0.5490 2.1252 1.3970 32 1 2.0700 1.5874 2.1492 33 1 1.9990 3.1540 1.3076 34 1 3.6082 3.4970 0.4152 35 1 5.5429 0.9879 -2.8080 36 1 4.8999 0.6895 -5.1663 37 1 3.9007 2.5608 -6.4161 38 1 4.1825 5.0275 -2.9484 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017049147.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 19:22:37 Heat of formation + Delta-G solvation = 187.148822 kcal Electronic energy + Delta-G solvation = -35073.730170 eV Core-core repulsion = 29246.099131 eV Total energy + Delta-G solvation = -5827.631039 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 25.40 seconds Orbital eigenvalues (eV) -43.98935 -41.14264 -40.74700 -40.30346 -40.20274 -39.99895 -39.87988 -39.82427 -39.21274 -38.87076 -37.85572 -36.18228 -32.91458 -32.01442 -31.20241 -29.51087 -25.60278 -24.76901 -23.75185 -23.55711 -22.11492 -21.57579 -20.30332 -19.76281 -19.17617 -18.99806 -18.63883 -17.78035 -17.47603 -17.08284 -16.23291 -16.20943 -15.87974 -15.33492 -14.80395 -14.63327 -14.41662 -14.12496 -14.00790 -13.92524 -13.91074 -13.77167 -13.69558 -13.56930 -13.36529 -13.07085 -12.82087 -12.57784 -12.38240 -11.95858 -11.82868 -11.68745 -11.63166 -11.31610 -11.06926 -10.94041 -10.77071 -10.72986 -10.38077 -10.24470 -10.16586 -9.66376 -9.62362 -9.41201 -9.30947 -9.17957 -8.22743 -5.62884 -2.73552 -2.04725 -0.99840 -0.82282 -0.33734 -0.10497 0.32404 0.47255 1.54972 1.78085 1.94157 2.17442 2.32042 2.59069 3.29981 3.34285 3.36960 3.45847 3.59136 3.83339 3.85514 3.88643 4.05071 4.19728 4.32165 4.39410 4.40838 4.49643 4.55553 4.56960 4.64865 4.83820 4.87046 5.06548 5.20811 5.26356 5.32884 5.41273 5.56002 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012502 B = 0.003936 C = 0.003574 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2239.148084 B = 7112.973569 C = 7832.994419 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C -0.145 4.145 3 C -0.102 4.102 4 H 0.239 0.761 5 C -0.199 4.199 6 C 0.240 3.760 7 H 0.299 0.701 8 N -0.919 5.919 9 S 2.692 3.308 10 O -0.922 6.922 11 O -0.873 6.873 12 C -0.658 4.658 13 C -0.021 4.021 14 C -0.060 4.060 15 C -0.097 4.097 16 C 0.401 3.599 17 F -0.352 7.352 18 F -0.568 7.568 19 F -0.584 7.584 20 F -0.545 7.545 21 F -0.612 7.612 22 C -0.052 4.052 23 C 0.532 3.468 24 O -0.217 6.217 25 O -0.266 6.266 26 H 0.069 0.931 27 H 0.059 0.941 28 H 0.069 0.931 29 H 0.108 0.892 30 H 0.124 0.876 31 H 0.113 0.887 32 H 0.093 0.907 33 H 0.088 0.912 34 H 0.474 0.526 35 H 0.260 0.740 36 H 0.233 0.767 37 H 0.126 0.874 38 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.509 -40.634 44.426 60.258 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 -0.218 4.218 2 C -0.183 4.183 3 C -0.120 4.120 4 H 0.253 0.747 5 C -0.256 4.256 6 C 0.104 3.896 7 H 0.313 0.687 8 N -0.683 5.683 9 S 2.781 3.219 10 O -0.911 6.911 11 O -0.863 6.863 12 C -0.743 4.743 13 C -0.039 4.039 14 C -0.078 4.078 15 C -0.115 4.115 16 C 0.390 3.610 17 F -0.352 7.352 18 F -0.566 7.566 19 F -0.581 7.581 20 F -0.543 7.543 21 F -0.608 7.608 22 C -0.072 4.072 23 C 0.333 3.667 24 O -0.104 6.104 25 O -0.156 6.156 26 H 0.088 0.912 27 H 0.078 0.922 28 H 0.088 0.912 29 H 0.126 0.874 30 H 0.143 0.857 31 H 0.132 0.868 32 H 0.112 0.888 33 H 0.107 0.893 34 H 0.322 0.678 35 H 0.276 0.724 36 H 0.250 0.750 37 H 0.144 0.856 38 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 3.743 -40.723 45.230 60.976 hybrid contribution -1.477 2.959 -2.001 3.866 sum 2.267 -37.764 43.228 57.445 Atomic orbital electron populations 1.21890 0.93065 1.03664 1.03194 1.22350 0.97825 0.90636 1.07440 1.23749 0.78391 1.04634 1.05224 0.74665 1.22645 1.07675 1.02290 0.92941 1.28696 0.95247 0.80598 0.85015 0.68653 1.58610 1.46937 1.16076 1.46724 1.03069 0.72518 0.74274 0.72088 1.93798 1.80920 1.31985 1.84444 1.93780 1.48390 1.61226 1.82870 1.30706 1.19229 0.99904 1.24482 1.22150 0.91739 0.95104 0.94890 1.22076 0.94490 0.96931 0.94258 1.22373 0.96188 0.89352 1.03610 1.25030 0.89636 0.64213 0.82096 1.99998 1.99995 1.68991 1.66227 1.99879 1.94672 1.81372 1.80676 1.99877 1.95975 1.94579 1.67670 1.99876 1.94837 1.69361 1.90210 1.99884 1.94117 1.87425 1.79417 1.20944 0.94179 1.00715 0.91334 1.22886 0.76765 0.87305 0.79697 1.91453 1.60032 1.08253 1.50664 1.91520 1.46536 1.62355 1.15144 0.91242 0.92197 0.91206 0.87408 0.85739 0.86811 0.88821 0.89305 0.67835 0.72447 0.75031 0.85634 0.84854 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 448. 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 -0.16 1.75 9.67 71.98 0.70 2.45 16 2 C -0.15 2.61 4.72 30.60 0.14 2.75 16 3 C -0.10 1.86 2.40 -10.79 -0.03 1.83 16 4 H 0.24 -4.50 8.14 -2.39 -0.02 -4.52 16 5 C -0.20 3.32 8.52 71.98 0.61 3.93 16 6 C 0.24 -4.29 2.51 44.25 0.11 -4.18 16 7 H 0.30 -8.58 7.21 -2.39 -0.02 -8.60 16 8 N -0.92 8.54 4.94 -172.53 -0.85 7.69 16 9 S 2.69 16.80 5.65 -56.49 -0.32 16.48 16 10 O -0.92 -19.36 17.28 -128.00 -2.21 -21.57 16 11 O -0.87 -1.47 17.05 -128.00 -2.18 -3.65 16 12 C -0.66 -12.68 5.82 22.27 0.13 -12.55 16 13 C -0.02 -0.16 8.89 22.27 0.20 0.04 16 14 C -0.06 -1.14 10.05 22.27 0.22 -0.92 16 15 C -0.10 -4.71 8.62 22.27 0.19 -4.52 16 16 C 0.40 26.87 4.82 22.27 0.11 26.98 16 17 F -0.35 -41.73 16.65 44.97 0.75 -40.98 16 18 F -0.57 -60.98 15.30 44.97 0.69 -60.29 16 19 F -0.58 -59.50 15.31 44.97 0.69 -58.81 16 20 F -0.55 -56.06 15.31 44.97 0.69 -55.37 16 21 F -0.61 -66.13 15.32 44.97 0.69 -65.44 16 22 C -0.05 -2.50 8.10 22.27 0.18 -2.32 16 23 C 0.53 -8.17 5.89 71.24 0.42 -7.75 16 24 O -0.22 3.25 15.69 19.07 0.30 3.55 16 25 O -0.27 2.54 17.36 19.04 0.33 2.87 16 26 H 0.07 -0.78 6.57 -2.39 -0.02 -0.80 16 27 H 0.06 -0.44 8.14 -2.39 -0.02 -0.46 16 28 H 0.07 -0.62 8.14 -2.39 -0.02 -0.64 16 29 H 0.11 -2.12 6.22 -2.39 -0.01 -2.14 16 30 H 0.12 -2.74 8.14 -2.39 -0.02 -2.76 16 31 H 0.11 -1.73 6.56 -2.39 -0.02 -1.75 16 32 H 0.09 -1.76 7.22 -2.38 -0.02 -1.78 16 33 H 0.09 -1.51 6.50 -2.39 -0.02 -1.53 16 34 H 0.47 -6.49 7.03 -96.75 -0.68 -7.17 16 35 H 0.26 -3.29 7.62 -2.91 -0.02 -3.31 16 36 H 0.23 1.08 8.06 -2.91 -0.02 1.06 16 37 H 0.13 7.30 7.40 -2.91 -0.02 7.28 16 38 H 0.13 7.60 6.96 -2.91 -0.02 7.58 16 Total: -1.00 -289.91 345.78 0.61 -289.30 By element: Atomic # 1 Polarization: -18.59 SS G_CDS: -0.94 Total: -19.54 kcal Atomic # 6 Polarization: 2.76 SS G_CDS: 2.99 Total: 5.75 kcal Atomic # 7 Polarization: 8.54 SS G_CDS: -0.85 Total: 7.69 kcal Atomic # 8 Polarization: -15.03 SS G_CDS: -3.76 Total: -18.80 kcal Atomic # 9 Polarization: -284.39 SS G_CDS: 3.50 Total: -280.89 kcal Atomic # 16 Polarization: 16.80 SS G_CDS: -0.32 Total: 16.48 kcal Total: -289.91 0.61 -289.30 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. REAL300017049147.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 476.447 kcal (2) G-P(sol) polarization free energy of solvation -289.912 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 186.534 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.614 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -289.298 kcal (6) G-S(sol) free energy of system = (1) + (5) 187.149 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.40 seconds