Wall clock time and date at job start Wed Jan 15 2020 14:39:19 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 1.52999 * 109.46623 * 2 1 4 4 N 1.46504 * 109.46795 * 174.99907 * 3 2 1 5 5 C 1.46502 * 120.00103 * 90.00070 * 4 3 2 6 6 C 1.34779 * 120.00181 * 270.00297 * 4 3 2 7 7 O 1.21288 * 119.99712 * 359.97438 * 6 4 3 8 8 C 1.50700 * 120.00278 * 180.02562 * 6 4 3 9 Xx 1.80998 * 109.47254 * 179.97438 * 8 6 4 10 9 F 7.02943 * 134.40509 * 71.71190 * 2 1 3 11 10 F 1.60996 * 90.00049 * 44.99597 * 9 8 6 12 11 F 1.60996 * 89.99951 * 224.99597 * 9 8 6 13 12 F 1.60995 * 90.00141 * 134.99464 * 9 8 6 14 13 F 1.61002 * 89.99770 * 314.99711 * 9 8 6 15 14 N 1.46496 * 109.46995 * 120.00063 * 2 1 3 16 15 C 1.34779 * 119.99965 * 85.00573 * 15 2 1 17 16 O 1.21589 * 119.99816 * 359.97438 * 16 15 2 18 17 C 1.47513 * 119.99693 * 179.97438 * 16 15 2 19 18 N 1.31172 * 122.58378 * 0.28749 * 18 16 15 20 19 S 1.56185 * 108.93847 * 179.97438 * 19 18 16 21 20 N 1.69344 * 97.40158 * 359.97438 * 20 19 18 22 21 C 1.30929 * 106.29264 * 359.75722 * 21 20 19 23 22 O 1.35793 * 123.73275 * 180.02562 * 22 21 20 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 27 26 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 28 27 H 1.08997 * 109.47756 * 294.99575 * 3 2 1 29 28 H 1.09001 * 109.47317 * 55.00458 * 3 2 1 30 29 H 1.09000 * 109.47082 * 89.99696 * 5 4 3 31 30 H 1.08996 * 109.47166 * 210.00092 * 5 4 3 32 31 H 1.09000 * 109.47001 * 330.00292 * 5 4 3 33 32 H 1.09000 * 109.46424 * 299.99835 * 8 6 4 34 33 H 1.08997 * 109.47461 * 59.99452 * 8 6 4 35 34 H 0.97003 * 119.99991 * 264.99646 * 15 2 1 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 2.0399 1.4425 0.0000 4 7 3.5000 1.4443 0.1204 5 6 4.3343 1.4084 -1.0833 6 6 4.0757 1.4790 1.3386 7 8 3.3850 1.5092 2.3351 8 6 5.5776 1.4814 1.4624 9 9 6.4487 1.5758 4.7682 10 9 4.9368 0.4038 3.5351 11 9 7.1405 2.6608 2.8888 12 9 7.1385 0.3849 2.9555 13 9 4.9387 2.6797 3.4684 14 7 2.0184 -0.6906 1.1961 15 6 2.1472 -2.0322 1.1943 16 8 1.8576 -2.6694 0.2000 17 6 2.6394 -2.7275 2.3986 18 7 2.9608 -2.0914 3.4997 19 16 3.4381 -3.1299 4.5642 20 7 3.2450 -4.5192 3.6154 21 6 2.7923 -4.1123 2.4562 22 8 2.5111 -4.9459 1.4217 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 1.8933 -0.5138 -0.8900 27 1 1.7517 1.9299 -0.9313 28 1 1.6053 1.9815 0.8419 29 1 4.5424 2.4267 -1.4117 30 1 5.2722 0.8997 -0.8603 31 1 3.8091 0.8720 -1.8735 32 1 5.9812 0.5776 1.0060 33 1 5.9827 2.3567 0.9547 34 1 2.2491 -0.1823 1.9894 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300032576583.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:39:19 Heat of formation + Delta-G solvation = 231.310370 kcal Electronic energy + Delta-G solvation = -33779.597922 eV Core-core repulsion = 28076.286330 eV Total energy + Delta-G solvation = -5703.311591 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 12.21 seconds Orbital eigenvalues (eV) -44.28719 -44.10863 -43.80236 -43.68573 -43.15721 -41.84652 -41.08767 -39.49475 -37.62908 -36.12200 -34.79453 -32.69047 -32.00608 -31.03286 -28.43928 -27.32062 -26.64108 -23.42774 -21.73416 -21.01601 -20.63584 -19.61978 -18.90793 -18.44383 -17.73531 -17.51906 -16.97522 -16.59412 -15.69320 -15.45711 -15.16474 -15.09363 -14.98374 -14.85570 -14.62261 -14.45163 -14.40505 -14.13528 -14.00472 -13.93709 -13.72557 -13.67857 -13.61080 -13.58306 -13.45167 -13.37103 -13.23712 -13.12899 -12.98953 -12.84638 -12.59054 -12.35332 -12.17025 -12.13422 -11.60045 -11.50573 -11.32769 -11.02170 -10.97946 -10.59525 -10.25471 -9.99158 -9.86160 -8.59593 -4.97052 -4.49818 -2.91256 -0.39925 0.73165 0.78213 1.07574 1.29134 1.56506 2.19111 2.44188 2.50882 2.87966 2.99241 3.66711 3.87492 3.95614 4.01936 4.12015 4.27769 4.42079 4.60940 4.68158 4.70203 4.71504 4.88141 4.98393 5.02494 5.30318 5.50401 5.72291 6.18142 6.34622 6.56727 7.08259 7.23929 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.009737 B = 0.006194 C = 0.004336 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2874.817438 B = 4519.294207 C = 6455.279643 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.159 4.159 2 C 0.113 3.887 3 C 0.117 3.883 4 N -0.582 5.582 5 C 0.034 3.966 6 C 0.453 3.547 7 O -0.498 6.498 8 C 0.371 3.629 9 F -0.241 7.241 10 F -0.097 7.097 11 F -0.197 7.197 12 F -0.217 7.217 13 F -0.126 7.126 14 N -0.707 5.707 15 C 0.605 3.395 16 O -0.547 6.547 17 C -0.084 4.084 18 N -0.467 5.467 19 S 0.487 5.513 20 N -0.640 5.640 21 C 0.357 3.643 22 O -0.728 6.728 23 H 0.028 0.972 24 H 0.061 0.939 25 H 0.109 0.891 26 H 0.091 0.909 27 H 0.164 0.836 28 H 0.093 0.907 29 H 0.122 0.878 30 H 0.092 0.908 31 H 0.105 0.895 32 H 0.220 0.780 33 H 0.256 0.744 34 H 0.411 0.589 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.149 24.430 -13.399 28.040 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 0.009 3.991 3 C -0.004 4.004 4 N -0.314 5.314 5 C -0.105 4.105 6 C 0.238 3.762 7 O -0.374 6.374 8 C 0.328 3.672 9 F -0.241 7.241 10 F -0.095 7.095 11 F -0.195 7.195 12 F -0.215 7.215 13 F -0.125 7.125 14 N -0.364 5.364 15 C 0.387 3.613 16 O -0.423 6.423 17 C -0.274 4.274 18 N -0.315 5.315 19 S 0.527 5.473 20 N -0.513 5.513 21 C 0.141 3.859 22 O -0.641 6.641 23 H 0.047 0.953 24 H 0.080 0.920 25 H 0.128 0.872 26 H 0.109 0.891 27 H 0.182 0.818 28 H 0.111 0.889 29 H 0.140 0.860 30 H 0.110 0.890 31 H 0.123 0.877 32 H 0.237 0.763 33 H 0.272 0.728 34 H 0.250 0.750 Dipole moment (debyes) X Y Z Total from point charges 3.059 23.852 -12.247 26.986 hybrid contribution -0.342 -0.686 0.082 0.771 sum 2.717 23.166 -12.165 26.307 Atomic orbital electron populations 1.22114 0.93845 1.01657 1.04193 1.21826 0.95509 0.93756 0.88049 1.22267 0.76739 0.93737 1.07678 1.47937 1.08461 1.70749 1.04298 1.22836 0.95071 1.06670 0.85967 1.20752 0.89824 0.79776 0.85873 1.90993 1.62776 1.47241 1.36436 1.32616 0.94966 1.16331 0.23287 1.99999 1.25163 1.99952 1.99014 1.99924 1.15650 1.96565 1.97405 1.99917 1.41396 1.95809 1.82411 1.99919 1.41822 1.95361 1.84420 1.99919 1.17945 1.97146 1.97500 1.46184 1.67063 1.04799 1.18395 1.16861 0.77205 0.82804 0.84453 1.90755 1.50656 1.66999 1.33884 1.22805 1.15054 0.93743 0.95799 1.72111 1.14662 1.38300 1.06451 1.81245 1.54951 0.87836 1.23272 1.77109 1.40641 1.22702 1.10812 1.21180 0.85698 0.90011 0.89038 1.93833 1.71188 1.60901 1.38151 0.95300 0.91996 0.87215 0.89141 0.81826 0.88865 0.85954 0.88971 0.87668 0.76300 0.72765 0.74976 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 293. 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 -3.18 9.48 71.98 0.68 -2.50 16 2 C 0.11 2.32 2.88 44.99 0.13 2.45 16 3 C 0.12 1.00 5.14 86.38 0.44 1.44 16 4 N -0.58 -3.71 2.77 -846.74 -2.35 -6.06 16 5 C 0.03 -0.15 10.24 127.77 1.31 1.16 16 6 C 0.45 6.44 6.29 87.66 0.55 6.99 16 7 O -0.50 -12.87 9.78 -3.06 -0.03 -12.90 16 8 C 0.37 3.33 4.02 71.24 0.29 3.62 16 9 F -0.24 -10.77 16.66 44.97 0.75 -10.02 16 10 F -0.10 -3.73 13.71 44.97 0.62 -3.11 16 11 F -0.20 -5.40 15.88 44.97 0.71 -4.69 16 12 F -0.22 -7.20 15.87 44.97 0.71 -6.49 16 13 F -0.13 -4.04 13.71 44.97 0.62 -3.42 16 14 N -0.71 -23.52 4.48 -445.72 -2.00 -25.52 16 15 C 0.61 28.98 7.77 86.69 0.67 29.65 16 16 O -0.55 -29.94 15.38 13.49 0.21 -29.74 16 17 C -0.08 -4.64 6.69 41.98 0.28 -4.36 16 18 N -0.47 -22.86 10.83 -77.93 -0.84 -23.70 16 19 S 0.49 23.46 24.20 -56.49 -1.37 22.09 16 20 N -0.64 -38.88 12.18 -177.22 -2.16 -41.03 16 21 C 0.36 23.46 8.19 85.12 0.70 24.15 16 22 O -0.73 -55.58 17.64 -73.74 -1.30 -56.88 16 23 H 0.03 0.83 8.14 -2.39 -0.02 0.81 16 24 H 0.06 1.20 8.14 -2.39 -0.02 1.18 16 25 H 0.11 1.20 8.14 -2.39 -0.02 1.18 16 26 H 0.09 1.95 7.58 -2.39 -0.02 1.93 16 27 H 0.16 -0.28 8.07 -2.39 -0.02 -0.30 16 28 H 0.09 1.05 7.42 -2.39 -0.02 1.03 16 29 H 0.12 -1.42 8.14 -2.39 -0.02 -1.44 16 30 H 0.09 -0.74 6.44 -2.39 -0.02 -0.76 16 31 H 0.10 -0.40 8.07 -2.39 -0.02 -0.42 16 32 H 0.22 0.30 6.91 -2.39 -0.02 0.28 16 33 H 0.26 -1.61 7.61 -2.39 -0.02 -1.63 16 34 H 0.41 14.00 5.31 -92.71 -0.49 13.50 16 Total: -1.00 -121.41 323.78 -2.07 -123.48 By element: Atomic # 1 Polarization: 16.08 SS G_CDS: -0.69 Total: 15.39 kcal Atomic # 6 Polarization: 57.55 SS G_CDS: 5.05 Total: 62.61 kcal Atomic # 7 Polarization: -88.97 SS G_CDS: -7.35 Total: -96.32 kcal Atomic # 8 Polarization: -98.40 SS G_CDS: -1.12 Total: -99.52 kcal Atomic # 9 Polarization: -31.14 SS G_CDS: 3.41 Total: -27.73 kcal Atomic # 16 Polarization: 23.46 SS G_CDS: -1.37 Total: 22.09 kcal Total: -121.41 -2.07 -123.48 kcal The number of atoms in the molecule is 34 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. REAL300032576583.mol2 35 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 354.789 kcal (2) G-P(sol) polarization free energy of solvation -121.412 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.377 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.067 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.479 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.310 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.21 seconds