Wall clock time and date at job start Wed Jan 15 2020 11:17:25 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 1.54321 * 109.88370 * 2 1 4 4 N 1.46503 * 110.71777 * 338.86768 * 3 2 1 5 5 C 1.34780 * 119.99294 * 204.99632 * 4 3 2 6 6 O 1.21279 * 120.00342 * 0.02562 * 5 4 3 7 7 C 1.50704 * 119.99732 * 179.97438 * 5 4 3 8 Xx 1.80992 * 109.47184 * 180.02562 * 7 5 4 9 8 F 7.82864 * 92.23319 * 338.73398 * 2 1 3 10 9 F 1.61000 * 90.00043 * 314.99671 * 8 7 5 11 10 F 1.61002 * 90.00155 * 135.00248 * 8 7 5 12 11 F 1.60989 * 90.00216 * 44.99879 * 8 7 5 13 12 F 1.61005 * 89.99982 * 224.99793 * 8 7 5 14 13 C 1.55159 * 102.94088 * 97.22619 * 3 2 1 15 14 C 1.54907 * 101.58109 * 35.50304 * 14 3 2 16 15 N 1.47022 * 109.88102 * 117.81141 * 2 1 3 17 16 C 1.34778 * 125.65171 * 59.50517 * 16 2 1 18 17 O 1.21598 * 119.99826 * 359.97438 * 17 16 2 19 18 C 1.47501 * 120.00319 * 179.97438 * 17 16 2 20 19 N 1.31174 * 122.58083 * 0.28871 * 19 17 16 21 20 S 1.56191 * 108.94028 * 179.97438 * 20 19 17 22 21 N 1.69339 * 97.39821 * 0.02562 * 21 20 19 23 22 C 1.30927 * 106.29803 * 359.74867 * 22 21 20 24 23 O 1.35788 * 123.73544 * 180.02562 * 23 22 21 25 24 H 1.09001 * 109.47002 * 300.73315 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.73752 * 1 2 3 27 26 H 1.09000 * 109.47050 * 180.73581 * 1 2 3 28 27 H 1.08999 * 109.87209 * 238.82726 * 2 1 3 29 28 H 1.08991 * 110.72531 * 215.76875 * 3 2 1 30 29 H 0.96993 * 120.00345 * 24.99227 * 4 3 2 31 30 H 1.09003 * 109.47167 * 300.00461 * 7 5 4 32 31 H 1.09004 * 109.47270 * 59.99834 * 7 5 4 33 32 H 1.08995 * 111.00594 * 153.57762 * 14 3 2 34 33 H 1.09001 * 111.00267 * 277.43032 * 14 3 2 35 34 H 1.08994 * 110.37053 * 81.82975 * 15 14 3 36 35 H 1.09002 * 110.36582 * 204.15347 * 15 14 3 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 2.0549 1.4512 0.0000 4 7 1.0293 2.3733 -0.4940 5 6 1.3896 3.5487 -1.0464 6 8 2.5629 3.8428 -1.1348 7 6 0.3347 4.4971 -1.5551 8 9 1.8351 7.2900 -2.8373 9 9 2.1030 6.0398 -0.9543 10 9 0.1545 5.9100 -3.5145 11 9 2.1983 5.0476 -3.0013 12 9 0.0592 6.9022 -1.4674 13 6 2.3520 1.7133 1.5002 14 6 2.8569 0.3244 1.9645 15 7 2.0300 -0.6451 1.2229 16 6 1.7746 -1.9126 1.6032 17 8 1.0750 -2.6260 0.9101 18 6 2.3435 -2.4345 2.8600 19 7 3.0995 -1.7081 3.6484 20 16 3.5233 -2.5703 4.8799 21 7 2.7161 -3.9921 4.4388 22 6 2.1149 -3.7364 3.3042 23 8 1.3590 -4.6412 2.6306 24 1 -0.3633 0.5252 0.8833 25 1 -0.3633 0.5023 -0.8965 26 1 -0.3633 -1.0276 0.0132 27 1 1.9006 -0.5306 -0.8771 28 1 2.9639 1.5326 -0.5958 29 1 0.0910 2.1379 -0.4237 30 1 -0.2485 4.0073 -2.3350 31 1 -0.3236 4.7825 -0.7345 32 1 3.1271 2.4704 1.6185 33 1 1.4453 1.9979 2.0341 34 1 3.9092 0.1986 1.7097 35 1 2.7089 0.2063 3.0379 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031121696.mol2 36 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 11:17:25 Heat of formation + Delta-G solvation = 273.813426 kcal Electronic energy + Delta-G solvation = -33378.811335 eV Core-core repulsion = 27549.116674 eV Total energy + Delta-G solvation = -5829.694661 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 12.74 seconds Orbital eigenvalues (eV) -43.92903 -41.84479 -40.77521 -40.66146 -40.14461 -40.01582 -39.55493 -39.35450 -38.98755 -38.28417 -35.81644 -35.26145 -32.56467 -32.47300 -30.06348 -29.14548 -26.84130 -25.33449 -23.79365 -22.60706 -22.01454 -21.65171 -20.89248 -19.31900 -18.77001 -18.57303 -18.09355 -17.51358 -17.43817 -16.69129 -16.29100 -15.94116 -15.67160 -15.21159 -14.90848 -14.86345 -14.44338 -14.14373 -13.91431 -13.67689 -13.52240 -13.47161 -13.42956 -13.13063 -12.80659 -12.73119 -12.18168 -11.92327 -11.86436 -11.52373 -11.30545 -11.11755 -10.93670 -10.57833 -10.32160 -10.28486 -10.26514 -10.07429 -9.90731 -9.62251 -9.55166 -9.21452 -8.98796 -8.95844 -8.88113 -7.90003 -5.34105 -2.42497 -2.25863 -1.61692 -1.38331 -0.61556 -0.58167 0.24819 0.82292 0.91183 1.62427 1.81939 2.00468 2.16103 3.10540 3.21134 3.31626 3.40331 3.58946 3.75665 3.91103 3.97109 4.09853 4.12860 4.15071 4.27252 4.51807 4.60066 4.78597 4.84234 5.01191 5.08152 5.21628 5.36898 5.65279 6.03980 6.41310 7.34468 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.025214 B = 0.002278 C = 0.002167 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1110.210796 B =12290.063453 C =12917.602024 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.181 4.181 2 C 0.139 3.861 3 C 0.129 3.871 4 N -0.703 5.703 5 C 0.480 3.520 6 O -0.484 6.484 7 C 0.409 3.591 8 F -0.377 7.377 9 F -0.487 7.487 10 F -0.668 7.668 11 F -0.509 7.509 12 F -0.644 7.644 13 C -0.154 4.154 14 C 0.099 3.901 15 N -0.541 5.541 16 C 0.560 3.440 17 O -0.493 6.493 18 C 0.303 3.697 19 N -0.623 5.623 20 S 1.466 4.534 21 N -0.502 5.502 22 C 0.370 3.630 23 O -0.168 6.168 24 H 0.084 0.916 25 H 0.078 0.922 26 H 0.087 0.913 27 H 0.109 0.891 28 H 0.086 0.914 29 H 0.419 0.581 30 H 0.131 0.869 31 H 0.137 0.863 32 H 0.080 0.920 33 H 0.099 0.901 34 H 0.119 0.881 35 H 0.152 0.848 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.373 -68.600 52.756 87.159 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 -0.239 4.239 2 C 0.036 3.964 3 C 0.024 3.976 4 N -0.367 5.367 5 C 0.263 3.737 6 O -0.352 6.352 7 C 0.360 3.640 8 F -0.377 7.377 9 F -0.484 7.484 10 F -0.665 7.665 11 F -0.506 7.506 12 F -0.641 7.641 13 C -0.193 4.193 14 C -0.022 4.022 15 N -0.274 5.274 16 C 0.340 3.660 17 O -0.366 6.366 18 C 0.117 3.883 19 N -0.461 5.461 20 S 1.477 4.523 21 N -0.383 5.383 22 C 0.144 3.856 23 O -0.050 6.050 24 H 0.103 0.897 25 H 0.096 0.904 26 H 0.106 0.894 27 H 0.127 0.873 28 H 0.104 0.896 29 H 0.260 0.740 30 H 0.149 0.851 31 H 0.155 0.845 32 H 0.098 0.902 33 H 0.118 0.882 34 H 0.137 0.863 35 H 0.169 0.831 Dipole moment (debyes) X Y Z Total from point charges 11.371 -68.982 53.237 87.875 hybrid contribution -1.199 1.340 -2.636 3.191 sum 10.172 -67.642 50.601 85.085 Atomic orbital electron populations 1.22267 0.92288 1.04906 1.04409 1.21834 0.96716 0.90773 0.87111 1.22074 0.91554 0.86980 0.96993 1.45547 1.11570 1.15693 1.63865 1.20416 0.90512 0.83262 0.79493 1.90855 1.20125 1.73539 1.50728 1.27379 0.84798 0.57470 0.94391 1.99999 1.99578 1.91129 1.46992 1.99858 1.96188 1.97791 1.54591 1.99889 1.97023 1.88839 1.80745 1.99863 1.94406 1.73890 1.82481 1.99885 1.93844 1.92627 1.77751 1.23384 1.04108 0.98350 0.93499 1.23249 0.95965 0.83743 0.99277 1.48710 1.45520 1.10342 1.22851 1.16547 0.83534 0.81926 0.83979 1.91161 1.37094 1.56443 1.51942 1.25021 0.80165 0.90104 0.93002 1.73309 1.18877 1.38821 1.15079 1.83425 0.96172 0.75355 0.97387 1.77620 1.15635 1.31023 1.14063 1.21639 0.87778 0.88807 0.87382 1.94230 1.11442 1.48286 1.51001 0.89669 0.90374 0.89427 0.87334 0.89618 0.73958 0.85148 0.84519 0.90167 0.88224 0.86295 0.83102 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 257. 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 -0.18 -1.35 7.93 71.98 0.57 -0.78 16 2 C 0.14 1.11 3.48 45.34 0.16 1.27 16 3 C 0.13 2.56 3.19 46.18 0.15 2.71 16 4 N -0.70 -22.31 4.89 -436.91 -2.14 -24.45 16 5 C 0.48 27.88 7.15 87.66 0.63 28.51 16 6 O -0.48 -35.11 12.11 -3.03 -0.04 -35.14 16 7 C 0.41 29.69 5.47 71.24 0.39 30.08 16 8 F -0.38 -47.30 16.66 44.97 0.75 -46.55 16 9 F -0.49 -52.52 13.71 44.97 0.62 -51.91 16 10 F -0.67 -77.42 15.88 44.97 0.71 -76.70 16 11 F -0.51 -55.93 13.71 44.97 0.62 -55.31 16 12 F -0.64 -73.54 15.87 44.97 0.71 -72.82 16 13 C -0.15 -1.61 6.77 31.99 0.22 -1.39 16 14 C 0.10 -0.56 6.03 86.85 0.52 -0.03 16 15 N -0.54 1.42 3.08 -791.80 -2.44 -1.02 16 16 C 0.56 -3.79 7.62 86.69 0.66 -3.13 16 17 O -0.49 -1.01 14.61 13.46 0.20 -0.82 16 18 C 0.30 -6.03 6.62 41.98 0.28 -5.76 16 19 N -0.62 17.72 8.03 -77.90 -0.63 17.10 16 20 S 1.47 -57.65 24.20 -56.49 -1.37 -59.02 16 21 N -0.50 13.87 12.18 -177.22 -2.16 11.72 16 22 C 0.37 -7.24 8.19 85.12 0.70 -6.54 16 23 O -0.17 1.31 17.64 -73.69 -1.30 0.01 16 24 H 0.08 0.38 8.01 -2.39 -0.02 0.36 16 25 H 0.08 0.86 6.82 -2.39 -0.02 0.85 16 26 H 0.09 0.57 6.74 -2.39 -0.02 0.56 16 27 H 0.11 0.96 8.14 -2.39 -0.02 0.94 16 28 H 0.09 2.32 7.55 -2.39 -0.02 2.30 16 29 H 0.42 9.29 5.87 -92.71 -0.54 8.74 16 30 H 0.13 8.38 7.65 -2.39 -0.02 8.36 16 31 H 0.14 8.58 7.65 -2.38 -0.02 8.56 16 32 H 0.08 1.39 8.14 -2.39 -0.02 1.37 16 33 H 0.10 0.86 8.14 -2.39 -0.02 0.84 16 34 H 0.12 -1.04 8.14 -2.39 -0.02 -1.06 16 35 H 0.15 -2.42 6.02 -2.39 -0.01 -2.43 16 Total: -1.00 -317.66 323.87 -2.93 -320.59 By element: Atomic # 1 Polarization: 30.13 SS G_CDS: -0.74 Total: 29.39 kcal Atomic # 6 Polarization: 40.67 SS G_CDS: 4.27 Total: 44.93 kcal Atomic # 7 Polarization: 10.71 SS G_CDS: -7.36 Total: 3.34 kcal Atomic # 8 Polarization: -34.81 SS G_CDS: -1.14 Total: -35.95 kcal Atomic # 9 Polarization: -306.70 SS G_CDS: 3.41 Total: -303.29 kcal Atomic # 16 Polarization: -57.65 SS G_CDS: -1.37 Total: -59.02 kcal Total: -317.66 -2.93 -320.59 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. REAL300031121696.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 594.405 kcal (2) G-P(sol) polarization free energy of solvation -317.660 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 276.746 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.932 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -320.592 kcal (6) G-S(sol) free energy of system = (1) + (5) 273.813 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.74 seconds