Wall clock time and date at job start Thu Jan 16 2020 19:47:44 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 H 1.08994 * 109.87277 * 2 1 4 4 C 1.54331 * 109.88023 * 238.98113 * 2 1 3 5 5 H 1.09002 * 110.71925 * 336.75849 * 4 2 1 6 6 N 1.46501 * 110.71448 * 99.84746 * 4 2 1 7 7 C 1.34773 * 119.99613 * 204.99552 * 6 4 2 8 8 O 1.21282 * 120.00468 * 0.02562 * 7 6 4 9 9 C 1.50704 * 119.99932 * 179.97438 * 7 6 4 10 Xx 1.81005 * 109.47293 * 180.02562 * 9 7 6 11 10 F 7.82874 * 98.37611 * 264.53217 * 2 1 3 12 11 F 1.61006 * 89.99800 * 315.00486 * 10 9 7 13 12 F 1.60997 * 89.99823 * 135.00318 * 10 9 7 14 13 F 1.61001 * 89.99591 * 45.00481 * 10 9 7 15 14 F 1.61001 * 90.00054 * 225.00454 * 10 9 7 16 15 C 1.55151 * 102.94039 * 218.38985 * 4 2 1 17 16 C 1.54911 * 101.58468 * 35.50377 * 16 4 2 18 17 N 1.47019 * 109.88115 * 121.01647 * 2 1 3 19 18 C 1.34779 * 125.82529 * 298.39498 * 18 2 1 20 19 O 1.21596 * 119.99893 * 359.88279 * 19 18 2 21 20 C 1.47514 * 120.00197 * 179.87517 * 19 18 2 22 21 N 1.31167 * 122.57900 * 0.29094 * 21 19 18 23 22 S 1.56190 * 108.93778 * 179.97438 * 22 21 19 24 23 N 1.69347 * 97.39635 * 0.02562 * 23 22 21 25 24 C 1.30923 * 106.29563 * 359.74513 * 24 23 22 26 25 O 1.35797 * 123.73110 * 179.97438 * 25 24 23 27 26 H 1.09001 * 109.47002 * 300.69946 * 1 2 3 28 27 H 1.08993 * 109.46955 * 60.70383 * 1 2 3 29 28 H 1.09000 * 109.47050 * 180.70212 * 1 2 3 30 29 H 0.97000 * 120.00314 * 25.00174 * 6 4 2 31 30 H 1.08994 * 109.47614 * 300.00841 * 9 7 6 32 31 H 1.09010 * 109.46879 * 60.00645 * 9 7 6 33 32 H 1.09003 * 110.99905 * 153.58240 * 16 4 2 34 33 H 1.09005 * 111.00526 * 277.42749 * 16 4 2 35 34 H 1.08996 * 110.36540 * 81.82469 * 17 16 4 36 35 H 1.08993 * 110.36566 * 204.15165 * 17 16 4 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 1 1.9006 1.0250 0.0000 4 6 2.0549 -0.7479 -1.2438 5 1 1.3051 -1.4437 -1.6203 6 7 2.4515 0.1991 -2.2889 7 6 2.4532 -0.1849 -3.5807 8 8 2.1260 -1.3143 -3.8782 9 6 2.8606 0.7893 -4.6559 10 9 2.6705 -0.7380 -7.7100 11 9 3.4919 -1.3190 -5.6683 12 9 2.0265 1.2814 -6.8763 13 9 1.3284 -0.6391 -5.8723 14 9 4.1900 0.6017 -6.6723 15 6 3.2876 -1.5133 -0.6945 16 6 2.8145 -1.8805 0.7342 17 7 2.0300 -0.7124 1.1849 18 6 1.8096 -0.3619 2.4675 19 8 1.1459 0.6245 2.7227 20 6 2.3733 -1.1749 3.5617 21 7 3.1004 -2.2448 3.3443 22 16 3.5286 -2.8542 4.7172 23 7 2.7614 -1.7164 5.7095 24 6 2.1784 -0.8624 4.9065 25 8 1.4561 0.2044 5.3360 26 1 -0.3633 0.5247 0.8837 27 1 -0.3633 0.5028 -0.8962 28 1 -0.3633 -1.0276 0.0126 29 1 2.7129 1.1024 -2.0510 30 1 2.1927 1.6505 -4.6380 31 1 3.8841 1.1196 -4.4780 32 1 3.4851 -2.4093 -1.2830 33 1 4.1654 -0.8680 -0.6616 34 1 2.1886 -2.7724 0.7090 35 1 3.6716 -2.0358 1.3894 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300033534980.mol2 36 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 19:47:44 Heat of formation + Delta-G solvation = 240.119985 kcal Electronic energy + Delta-G solvation = -33282.051496 eV Core-core repulsion = 27450.895778 eV Total energy + Delta-G solvation = -5831.155718 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 40.10 seconds Orbital eigenvalues (eV) -44.22197 -44.06130 -43.84836 -43.76348 -43.15249 -41.91252 -41.13314 -39.85268 -38.42258 -35.86093 -34.77142 -32.80557 -32.33332 -32.00786 -30.30951 -27.29900 -26.41902 -24.04951 -22.84276 -22.09202 -21.30614 -20.14995 -19.61127 -18.88527 -18.13024 -17.67653 -17.30532 -16.83199 -16.59615 -15.87543 -15.62440 -15.20436 -15.11170 -14.96994 -14.87941 -14.66873 -14.51895 -14.47262 -14.22566 -14.02873 -13.95099 -13.90846 -13.74120 -13.61178 -13.56857 -13.50420 -13.35544 -13.29769 -13.11624 -12.99456 -12.72952 -12.58513 -12.39567 -12.25015 -12.12151 -11.82011 -11.60714 -11.51863 -11.19105 -11.02295 -10.96437 -10.56390 -10.48806 -9.87454 -9.75744 -8.56184 -4.96795 -4.49940 -2.81216 -0.42237 0.75892 0.85907 1.04246 1.31370 1.55943 1.92383 2.48808 2.81707 3.12785 3.15397 3.22689 3.43232 3.82724 3.87979 4.00549 4.12639 4.20601 4.25369 4.51333 4.59102 4.63513 4.73838 4.94264 4.95244 4.99110 5.17121 5.24428 5.50299 5.89214 6.16619 6.40177 6.59278 7.09703 7.17759 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.024347 B = 0.002269 C = 0.002164 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1149.743891 B =12334.948880 C =12936.350305 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.131 3.869 3 H 0.100 0.900 4 C 0.156 3.844 5 H 0.113 0.887 6 N -0.675 5.675 7 C 0.470 3.530 8 O -0.503 6.503 9 C 0.378 3.622 10 F -0.244 7.244 11 F -0.129 7.129 12 F -0.189 7.189 13 F -0.130 7.130 14 F -0.189 7.189 15 C -0.131 4.131 16 C 0.099 3.901 17 N -0.603 5.603 18 C 0.618 3.382 19 O -0.547 6.547 20 C -0.079 4.079 21 N -0.460 5.460 22 S 0.500 5.500 23 N -0.644 5.644 24 C 0.355 3.645 25 O -0.731 6.731 26 H 0.039 0.961 27 H 0.100 0.900 28 H 0.052 0.948 29 H 0.435 0.565 30 H 0.252 0.748 31 H 0.253 0.747 32 H 0.103 0.897 33 H 0.103 0.897 34 H 0.068 0.932 35 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.939 3.104 -20.506 21.870 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 -0.221 4.221 2 C 0.028 3.972 3 H 0.118 0.882 4 C 0.051 3.949 5 H 0.131 0.869 6 N -0.331 5.331 7 C 0.254 3.746 8 O -0.378 6.378 9 C 0.336 3.664 10 F -0.244 7.244 11 F -0.128 7.128 12 F -0.187 7.187 13 F -0.129 7.129 14 F -0.188 7.188 15 C -0.170 4.170 16 C -0.024 4.024 17 N -0.339 5.339 18 C 0.402 3.598 19 O -0.423 6.423 20 C -0.268 4.268 21 N -0.309 5.309 22 S 0.540 5.460 23 N -0.517 5.517 24 C 0.139 3.861 25 O -0.644 6.644 26 H 0.058 0.942 27 H 0.119 0.881 28 H 0.072 0.928 29 H 0.276 0.724 30 H 0.268 0.732 31 H 0.269 0.731 32 H 0.122 0.878 33 H 0.121 0.879 34 H 0.086 0.914 35 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 7.093 1.736 -19.741 21.048 hybrid contribution -1.126 1.101 -0.315 1.606 sum 5.967 2.837 -20.056 21.117 Atomic orbital electron populations 1.22153 0.94347 1.02413 1.03168 1.21800 0.94978 0.97204 0.83203 0.88204 1.21964 0.97778 0.90401 0.84738 0.86922 1.45377 1.67625 1.17874 1.02239 1.20649 0.80091 0.89724 0.84150 1.91080 1.45292 1.20919 1.80538 1.32577 1.15812 0.81164 0.36893 1.99999 1.93223 1.51911 1.79257 1.99920 1.98093 1.57512 1.57236 1.99919 1.98830 1.25928 1.94060 1.99921 1.84882 1.68010 1.60067 1.99918 1.78476 1.44671 1.95745 1.23247 0.97891 1.02431 0.93415 1.22718 0.96360 0.87591 0.95753 1.48228 1.52991 1.29598 1.03069 1.16512 0.79521 0.82933 0.80805 1.90779 1.40501 1.27891 1.83161 1.22523 1.09130 0.98702 0.96444 1.72287 1.14095 1.11885 1.32681 1.81097 1.46963 1.31906 0.86027 1.77098 1.31049 1.15177 1.28365 1.21168 0.87501 0.89699 0.87722 1.93851 1.53928 1.31833 1.84784 0.94201 0.88120 0.92847 0.72417 0.73206 0.73095 0.87847 0.87853 0.91367 0.88883 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 867. 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 -3.43 9.10 71.98 0.66 -2.78 16 2 C 0.13 2.42 3.21 45.35 0.15 2.57 16 3 H 0.10 1.50 7.72 -2.39 -0.02 1.48 16 4 C 0.16 1.60 2.84 46.18 0.13 1.73 16 5 H 0.11 1.47 7.26 -2.39 -0.02 1.45 16 6 N -0.68 -0.03 5.18 -436.91 -2.26 -2.29 16 7 C 0.47 1.74 7.15 87.66 0.63 2.37 16 8 O -0.50 -8.55 12.11 -3.04 -0.04 -8.59 16 9 C 0.38 -1.38 5.47 71.24 0.39 -0.99 16 10 F -0.24 -8.61 16.66 44.97 0.75 -7.87 16 11 F -0.13 -3.15 13.71 44.97 0.62 -2.53 16 12 F -0.19 -3.69 15.88 44.97 0.71 -2.98 16 13 F -0.13 -3.22 13.71 44.97 0.62 -2.61 16 14 F -0.19 -3.68 15.87 44.97 0.71 -2.96 16 15 C -0.13 -1.57 6.77 31.98 0.22 -1.35 16 16 C 0.10 2.22 6.04 86.79 0.52 2.75 16 17 N -0.60 -17.81 3.07 -790.97 -2.43 -20.24 16 18 C 0.62 27.75 7.64 86.69 0.66 28.41 16 19 O -0.55 -29.19 14.79 13.47 0.20 -28.99 16 20 C -0.08 -3.95 6.62 41.98 0.28 -3.67 16 21 N -0.46 -18.47 8.03 -77.94 -0.63 -19.09 16 22 S 0.50 19.67 24.20 -56.49 -1.37 18.30 16 23 N -0.64 -35.72 12.18 -177.22 -2.16 -37.88 16 24 C 0.36 21.86 8.19 85.12 0.70 22.55 16 25 O -0.73 -54.05 17.64 -73.79 -1.30 -55.35 16 26 H 0.04 1.20 6.91 -2.39 -0.02 1.18 16 27 H 0.10 1.32 8.14 -2.39 -0.02 1.30 16 28 H 0.05 1.19 8.14 -2.39 -0.02 1.17 16 29 H 0.43 -3.89 8.37 -92.71 -0.78 -4.67 16 30 H 0.25 -4.01 7.65 -2.39 -0.02 -4.03 16 31 H 0.25 -4.10 7.65 -2.38 -0.02 -4.11 16 32 H 0.10 1.14 8.14 -2.39 -0.02 1.12 16 33 H 0.10 0.88 8.14 -2.38 -0.02 0.86 16 34 H 0.07 1.57 8.14 -2.39 -0.02 1.55 16 35 H 0.09 2.40 6.02 -2.39 -0.01 2.39 16 Total: -1.00 -118.58 328.33 -3.23 -121.81 By element: Atomic # 1 Polarization: 0.66 SS G_CDS: -0.98 Total: -0.32 kcal Atomic # 6 Polarization: 47.27 SS G_CDS: 4.33 Total: 51.59 kcal Atomic # 7 Polarization: -72.03 SS G_CDS: -7.48 Total: -79.51 kcal Atomic # 8 Polarization: -91.79 SS G_CDS: -1.14 Total: -92.93 kcal Atomic # 9 Polarization: -22.35 SS G_CDS: 3.41 Total: -18.94 kcal Atomic # 16 Polarization: 19.67 SS G_CDS: -1.37 Total: 18.30 kcal Total: -118.58 -3.23 -121.81 kcal The number of atoms in the molecule is 35 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. REAL300033534980.mol2 36 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 361.928 kcal (2) G-P(sol) polarization free energy of solvation -118.582 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 243.346 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.226 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.808 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.120 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.11 seconds