Wall clock time and date at job start Thu Jan 16 2020 19:25:47 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 N 1.46506 * 112.94199 * 2 1 4 4 C 1.34772 * 120.00048 * 50.33011 * 3 2 1 5 5 O 1.21601 * 119.99860 * 0.02562 * 4 3 2 6 6 C 1.47507 * 120.00122 * 180.02562 * 4 3 2 7 7 N 1.31173 * 122.57792 * 0.28964 * 6 4 3 8 8 S 1.56197 * 108.93533 * 179.97438 * 7 6 4 9 9 N 1.69339 * 97.39986 * 0.02562 * 8 7 6 10 10 C 1.30925 * 106.29759 * 359.74789 * 9 8 7 11 11 O 1.35790 * 123.73591 * 179.97438 * 10 9 8 12 12 C 1.53941 * 113.74217 * 131.73286 * 2 1 3 13 13 N 1.47582 * 86.11614 * 137.95608 * 12 2 1 14 14 C 1.34771 * 134.49141 * 155.36132 * 13 12 2 15 15 O 1.21277 * 120.00274 * 359.97438 * 14 13 12 16 16 C 1.50701 * 119.99820 * 179.97438 * 14 13 12 17 Xx 1.81007 * 109.47244 * 179.97438 * 16 14 13 18 17 F 7.47934 * 152.85018 * 191.56678 * 2 1 3 19 18 F 1.60997 * 90.00192 * 225.00080 * 17 16 14 20 19 F 1.60997 * 89.99808 * 45.00080 * 17 16 14 21 20 F 1.60998 * 89.99757 * 315.00327 * 17 16 14 22 21 F 1.60999 * 89.99920 * 135.00186 * 17 16 14 23 22 C 1.47577 * 91.01350 * 335.35883 * 13 12 2 24 23 H 1.09001 * 109.47002 * 191.58957 * 1 2 3 25 24 H 1.08993 * 109.46955 * 311.59394 * 1 2 3 26 25 H 1.09000 * 109.47050 * 71.59223 * 1 2 3 27 26 H 0.96994 * 119.99431 * 230.33591 * 3 2 1 28 27 H 1.09000 * 113.77112 * 252.25789 * 12 2 1 29 28 H 1.08998 * 113.76729 * 23.65368 * 12 2 1 30 29 H 1.08996 * 109.47546 * 299.99986 * 16 14 13 31 30 H 1.09000 * 109.47127 * 60.00547 * 16 14 13 32 31 H 1.09007 * 113.77291 * 270.34146 * 23 13 12 33 32 H 1.09005 * 113.77017 * 138.94679 * 23 13 12 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 7 2.1011 1.3492 0.0000 4 6 1.6777 2.2602 0.8984 5 8 0.8219 1.9621 1.7093 6 6 2.2522 3.6187 0.8981 7 7 3.1730 3.9960 0.0434 8 16 3.5486 5.4853 0.3274 9 7 2.4939 5.7317 1.6291 10 6 1.8548 4.6024 1.8030 11 8 0.9154 4.4078 2.7640 12 6 2.1499 -0.9380 1.0516 13 7 3.1105 -1.3199 -0.0017 14 6 4.3623 -1.8193 -0.0022 15 8 4.9257 -2.0449 1.0478 16 6 5.0620 -2.0974 -1.3077 17 9 8.1853 -3.3437 -0.6843 18 9 7.3297 -1.7751 -2.0965 19 9 6.1008 -3.7376 0.1409 20 9 6.9436 -1.6226 0.1422 21 9 6.4868 -3.8901 -2.0978 22 6 2.1499 -0.9354 -1.0539 23 1 -0.3633 -1.0067 0.2065 24 1 -0.3633 0.6822 0.7685 25 1 -0.3633 0.3245 -0.9751 26 1 2.7839 1.5867 -0.6467 27 1 2.6050 -0.4152 1.8928 28 1 1.4903 -1.7492 1.3598 29 1 4.4876 -2.8259 -1.8798 30 1 5.1472 -1.1727 -1.8784 31 1 1.4903 -1.7459 -1.3642 32 1 2.6051 -0.4105 -1.8939 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300033206294.mol2 33 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 19:25:47 Heat of formation + Delta-G solvation = 295.949020 kcal Electronic energy + Delta-G solvation = -31492.954172 eV Core-core repulsion = 25819.757001 eV Total energy + Delta-G solvation = -5673.197171 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 15.27 seconds Orbital eigenvalues (eV) -43.96443 -42.17440 -41.14254 -40.61170 -40.12349 -40.00453 -39.62854 -39.54892 -38.78531 -38.41739 -35.74978 -35.17460 -32.47308 -30.39004 -29.54576 -27.53705 -26.66188 -25.16786 -22.90995 -22.21534 -21.15723 -20.34611 -20.00234 -18.77050 -18.61293 -18.09186 -17.20838 -16.98582 -16.67055 -16.50463 -16.08748 -15.84342 -15.04878 -14.88138 -14.63739 -14.09573 -13.85993 -13.66078 -13.57471 -13.51232 -13.42625 -13.22894 -12.92950 -12.78779 -12.19954 -11.69897 -11.60931 -11.59595 -11.15990 -10.93499 -10.74641 -10.49110 -10.29208 -10.26610 -10.07274 -9.89064 -9.81786 -9.69946 -9.51760 -9.23612 -8.93981 -8.36052 -8.20157 -5.39485 -2.49881 -2.29739 -1.67402 -1.46934 -0.68860 -0.63235 0.22640 0.80585 0.91324 1.47630 1.68432 1.96947 2.35604 2.84465 3.10074 3.10614 3.30702 3.63914 3.83895 3.92414 4.04714 4.15484 4.37002 4.49171 4.51897 4.80075 4.85106 4.97959 5.11809 5.29701 5.71390 6.19677 6.36694 7.29064 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.014172 B = 0.003334 C = 0.002944 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1975.303617 B = 8396.650975 C = 9509.511684 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C 0.159 3.841 3 N -0.647 5.647 4 C 0.554 3.446 5 O -0.469 6.469 6 C 0.295 3.705 7 N -0.628 5.628 8 S 1.464 4.536 9 N -0.494 5.494 10 C 0.367 3.633 11 O -0.151 6.151 12 C 0.100 3.900 13 N -0.663 5.663 14 C 0.498 3.502 15 O -0.499 6.499 16 C 0.411 3.589 17 F -0.325 7.325 18 F -0.639 7.639 19 F -0.522 7.522 20 F -0.524 7.524 21 F -0.655 7.655 22 C 0.090 3.910 23 H 0.091 0.909 24 H 0.086 0.914 25 H 0.099 0.901 26 H 0.432 0.568 27 H 0.066 0.934 28 H 0.117 0.883 29 H 0.126 0.874 30 H 0.140 0.860 31 H 0.144 0.856 32 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -41.495 56.888 3.932 70.523 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 -0.205 4.205 2 C 0.072 3.928 3 N -0.301 5.301 4 C 0.331 3.669 5 O -0.340 6.340 6 C 0.109 3.891 7 N -0.464 5.464 8 S 1.474 4.526 9 N -0.375 5.375 10 C 0.141 3.859 11 O -0.033 6.033 12 C -0.022 4.022 13 N -0.406 5.406 14 C 0.284 3.716 15 O -0.369 6.369 16 C 0.361 3.639 17 F -0.325 7.325 18 F -0.637 7.637 19 F -0.520 7.520 20 F -0.521 7.521 21 F -0.653 7.653 22 C -0.030 4.030 23 H 0.109 0.891 24 H 0.105 0.895 25 H 0.118 0.882 26 H 0.272 0.728 27 H 0.084 0.916 28 H 0.135 0.865 29 H 0.144 0.856 30 H 0.158 0.842 31 H 0.161 0.839 32 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges -40.996 57.323 4.918 70.646 hybrid contribution 0.969 -2.129 0.682 2.437 sum -40.026 55.194 5.600 68.410 Atomic orbital electron populations 1.22104 0.87095 1.05787 1.05561 1.21993 0.96205 0.79305 0.95290 1.45684 1.40528 1.10610 1.33321 1.17011 0.84056 0.82183 0.83677 1.91088 1.29445 1.76948 1.36494 1.25323 0.82146 0.99080 0.82584 1.72975 1.17386 1.27048 1.29008 1.83442 0.96836 0.84822 0.87529 1.77621 1.14203 1.23814 1.21859 1.21632 0.89140 0.85985 0.89160 1.94211 1.09290 1.83775 1.16036 1.23997 0.87839 0.97323 0.93004 1.50137 1.10132 1.66529 1.13824 1.20287 0.81962 0.78222 0.91118 1.90865 1.64840 1.46572 1.34580 1.27293 0.47832 0.95622 0.93155 1.99928 1.47520 1.99664 1.85339 1.99897 1.94667 1.97476 1.71621 1.99878 1.78209 1.77913 1.95989 1.99865 1.93479 1.80286 1.78421 1.99881 1.85731 1.92180 1.87459 1.24297 0.88622 0.97535 0.92553 0.89062 0.89490 0.88186 0.72781 0.91567 0.86495 0.85570 0.84201 0.83874 0.85944 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 411. 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 -0.14 9.12 71.98 0.66 0.52 16 2 C 0.16 1.22 1.23 5.36 0.01 1.22 16 3 N -0.65 -1.13 5.33 -430.72 -2.30 -3.42 16 4 C 0.55 -1.13 7.57 86.69 0.66 -0.47 16 5 O -0.47 -1.83 13.33 13.45 0.18 -1.65 16 6 C 0.30 -3.80 6.69 41.98 0.28 -3.52 16 7 N -0.63 11.82 10.83 -77.91 -0.84 10.97 16 8 S 1.46 -44.42 24.20 -56.49 -1.37 -45.79 16 9 N -0.49 10.45 12.18 -177.23 -2.16 8.29 16 10 C 0.37 -5.07 8.19 85.12 0.70 -4.37 16 11 O -0.15 0.64 17.64 -73.71 -1.30 -0.66 16 12 C 0.10 2.12 8.19 86.48 0.71 2.83 16 13 N -0.66 -21.93 3.61 -836.04 -3.02 -24.94 16 14 C 0.50 29.64 7.38 87.66 0.65 30.28 16 15 O -0.50 -38.33 13.19 -3.02 -0.04 -38.37 16 16 C 0.41 29.04 5.22 71.24 0.37 29.41 16 17 F -0.32 -39.54 16.66 44.97 0.75 -38.79 16 18 F -0.64 -69.85 15.88 44.97 0.71 -69.13 16 19 F -0.52 -57.68 13.71 44.97 0.62 -57.06 16 20 F -0.52 -55.85 13.71 44.97 0.62 -55.24 16 21 F -0.66 -73.94 15.87 44.97 0.71 -73.23 16 22 C 0.09 1.21 7.89 86.48 0.68 1.89 16 23 H 0.09 0.11 7.94 -2.39 -0.02 0.09 16 24 H 0.09 0.20 5.54 -2.39 -0.01 0.19 16 25 H 0.10 -0.40 8.14 -2.39 -0.02 -0.42 16 26 H 0.43 -0.50 8.11 -92.71 -0.75 -1.25 16 27 H 0.07 1.62 8.14 -2.39 -0.02 1.60 16 28 H 0.12 2.13 7.96 -2.39 -0.02 2.11 16 29 H 0.13 7.97 7.65 -2.39 -0.02 7.95 16 30 H 0.14 8.20 7.65 -2.39 -0.02 8.19 16 31 H 0.14 1.20 8.10 -2.38 -0.02 1.18 16 32 H 0.12 0.98 8.10 -2.38 -0.02 0.96 16 Total: -1.00 -306.99 314.94 -3.64 -310.64 By element: Atomic # 1 Polarization: 21.51 SS G_CDS: -0.92 Total: 20.59 kcal Atomic # 6 Polarization: 53.08 SS G_CDS: 4.71 Total: 57.79 kcal Atomic # 7 Polarization: -0.79 SS G_CDS: -8.31 Total: -9.10 kcal Atomic # 8 Polarization: -39.52 SS G_CDS: -1.16 Total: -40.68 kcal Atomic # 9 Polarization: -296.86 SS G_CDS: 3.41 Total: -293.45 kcal Atomic # 16 Polarization: -44.42 SS G_CDS: -1.37 Total: -45.79 kcal Total: -306.99 -3.64 -310.64 kcal The number of atoms in the molecule is 32 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. REAL300033206294.mol2 33 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 606.584 kcal (2) G-P(sol) polarization free energy of solvation -306.992 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.592 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.643 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -310.635 kcal (6) G-S(sol) free energy of system = (1) + (5) 295.949 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.27 seconds