Wall clock time and date at job start Wed Jan 15 2020 10:44:31 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 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.33967 * 122.43739 * 270.29363 * 4 3 2 6 6 S 1.70610 * 110.97718 * 179.97438 * 5 4 3 7 7 C 1.75837 * 91.56190 * 359.97438 * 6 5 4 8 8 C 1.41765 * 125.46985 * 180.02562 * 7 6 5 9 9 O 1.22498 * 120.00144 * 179.97438 * 8 7 6 10 10 O 1.22497 * 120.00146 * 359.97406 * 8 7 6 11 11 C 1.36963 * 109.05922 * 359.76465 * 7 6 5 12 12 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 13 13 C 1.50695 * 109.46944 * 66.04457 * 12 2 1 14 14 C 1.38211 * 120.00463 * 270.27282 * 13 12 2 15 15 C 1.38253 * 120.00479 * 180.02562 * 14 13 12 16 16 C 1.38222 * 119.99520 * 359.97295 * 15 14 13 17 17 C 1.38250 * 120.00414 * 359.97438 * 16 15 14 18 Xx 1.80997 * 120.00205 * 179.97438 * 17 16 15 19 18 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 20 19 F 1.61001 * 89.99860 * 314.99951 * 18 17 16 21 20 F 1.61002 * 90.00359 * 135.00229 * 18 17 16 22 21 F 1.60994 * 90.00195 * 44.99978 * 18 17 16 23 22 F 1.61004 * 89.99985 * 225.00284 * 18 17 16 24 23 C 1.38213 * 119.99638 * 359.81510 * 17 16 15 25 24 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 26 25 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 27 26 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 28 27 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 29 28 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 30 29 H 1.08002 * 124.50753 * 359.94817 * 5 4 3 31 30 H 1.07993 * 123.36395 * 180.02562 * 11 7 6 32 31 H 1.09002 * 109.46783 * 186.04686 * 12 2 1 33 32 H 1.09005 * 109.46676 * 306.04728 * 12 2 1 34 33 H 1.08005 * 119.99440 * 359.97438 * 14 13 12 35 34 H 1.07997 * 120.00444 * 179.97438 * 15 14 13 36 35 H 1.08001 * 119.99552 * 179.97438 * 16 15 14 37 36 H 1.08010 * 119.99989 * 179.97438 * 24 17 16 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 7 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4279 1.9942 -2.3783 6 16 1.7414 2.8559 -3.6810 7 6 0.3391 3.2940 -2.7149 8 6 -0.7569 4.0741 -3.1623 9 8 -1.6851 4.3194 -2.4016 10 8 -0.7757 4.5028 -4.3097 11 6 0.4728 2.7559 -1.4626 12 6 1.9955 -0.7660 1.1376 13 6 1.6370 -2.2204 0.9729 14 6 0.4487 -2.7021 1.4889 15 6 0.1200 -4.0365 1.3382 16 6 0.9795 -4.8888 0.6709 17 6 2.1676 -4.4068 0.1537 18 9 4.2939 -6.5156 -1.4979 19 9 3.0969 -6.6258 0.4369 20 9 3.4900 -4.4203 -1.8760 21 9 2.0482 -6.1476 -1.5266 22 9 4.5387 -4.8986 0.0876 23 6 2.4941 -3.0719 0.3006 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.5611 1.9274 0.8310 28 1 3.0797 1.3444 0.1083 29 1 3.3744 1.4756 -2.4187 30 1 -0.2608 2.8824 -0.6803 31 1 3.0798 -0.6611 1.1756 32 1 1.5611 -0.3872 2.0628 33 1 -0.2226 -2.0361 2.0107 34 1 -0.8083 -4.4129 1.7419 35 1 0.7230 -5.9313 0.5535 36 1 3.4225 -2.6954 -0.1031 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613820.mol2 37 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 10:44:31 Heat of formation + Delta-G solvation = 280.919529 kcal Electronic energy + Delta-G solvation = -30743.185219 eV Core-core repulsion = 25327.843965 eV Total energy + Delta-G solvation = -5415.341254 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 354.068 amu Computer time = 22.68 seconds Orbital eigenvalues (eV) -44.57382 -44.29938 -43.82448 -43.71447 -43.56457 -41.28017 -40.20222 -39.19432 -37.23110 -34.93254 -33.32137 -32.36430 -30.96997 -28.41524 -28.07380 -25.70530 -24.11512 -23.52121 -21.97104 -20.68630 -19.71058 -18.21843 -18.09517 -17.19086 -16.92860 -16.66205 -16.13108 -15.89716 -15.74280 -15.55694 -15.33165 -15.30270 -15.12910 -14.86718 -14.75740 -14.46855 -14.25493 -14.20449 -14.04019 -14.00735 -13.90937 -13.72766 -13.57352 -13.40002 -13.33685 -13.21376 -13.17757 -13.05930 -12.95077 -12.48391 -12.46779 -12.37238 -12.26027 -12.06035 -11.64733 -11.08652 -10.65799 -10.55132 -10.47661 -10.36498 -10.02990 -9.57692 -9.42337 -9.18224 -5.24946 -4.82099 -2.93640 -0.60283 -0.38343 -0.14985 0.80601 1.29809 1.56786 1.99818 2.78172 3.02157 3.20081 3.42824 3.53765 3.59592 3.70575 3.91559 4.01835 4.10892 4.29197 4.33971 4.43550 4.52549 4.55436 4.63620 4.68965 4.74780 4.78180 4.81413 4.83640 5.00583 5.16412 5.17942 5.19746 5.47584 5.60034 5.97735 6.10326 7.80410 8.15588 Molecular weight = 354.07amu Principal moments of inertia in cm(-1) A = 0.015086 B = 0.002629 C = 0.002465 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1855.548390 B =10649.418224 C =11356.380132 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.012 3.988 2 N -0.547 5.547 3 C 0.127 3.873 4 C -0.113 4.113 5 C -0.220 4.220 6 S 0.191 5.809 7 C -0.303 4.303 8 C 0.526 3.474 9 O -0.725 6.725 10 O -0.734 6.734 11 C -0.073 4.073 12 C 0.088 3.912 13 C -0.017 4.017 14 C -0.082 4.082 15 C -0.035 4.035 16 C -0.118 4.118 17 C 0.344 3.656 18 F -0.081 7.081 19 F -0.248 7.248 20 F -0.218 7.218 21 F -0.120 7.120 22 F -0.212 7.212 23 C -0.106 4.106 24 H 0.038 0.962 25 H 0.089 0.911 26 H 0.049 0.951 27 H 0.059 0.941 28 H 0.111 0.889 29 H 0.198 0.802 30 H 0.133 0.867 31 H 0.110 0.890 32 H 0.098 0.902 33 H 0.201 0.799 34 H 0.225 0.775 35 H 0.184 0.816 36 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.273 -19.691 20.531 29.131 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 -0.136 4.136 2 N -0.271 5.271 3 C -0.001 4.001 4 C -0.126 4.126 5 C -0.358 4.358 6 S 0.459 5.541 7 C -0.423 4.423 8 C 0.367 3.633 9 O -0.644 6.644 10 O -0.654 6.654 11 C -0.106 4.106 12 C -0.039 4.039 13 C -0.017 4.017 14 C -0.099 4.099 15 C -0.051 4.051 16 C -0.135 4.135 17 C 0.340 3.660 18 F -0.081 7.081 19 F -0.247 7.247 20 F -0.217 7.217 21 F -0.120 7.120 22 F -0.210 7.210 23 C -0.124 4.124 24 H 0.057 0.943 25 H 0.107 0.893 26 H 0.067 0.933 27 H 0.078 0.922 28 H 0.129 0.871 29 H 0.215 0.785 30 H 0.151 0.849 31 H 0.128 0.872 32 H 0.116 0.884 33 H 0.218 0.782 34 H 0.241 0.759 35 H 0.201 0.799 36 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 6.572 -19.352 18.478 27.553 hybrid contribution 0.222 -0.628 0.641 0.924 sum 6.794 -19.980 19.119 28.476 Atomic orbital electron populations 1.22590 0.86965 1.02907 1.01135 1.61911 1.08688 1.13571 1.42975 1.20730 1.01592 0.86671 0.91152 1.18656 0.93712 1.01804 0.98468 1.25507 1.06545 1.06614 0.97171 1.82931 1.11074 1.45167 1.14936 1.25689 1.03882 1.11656 1.01037 1.15391 0.84064 0.79140 0.84719 1.90696 1.42842 1.68968 1.61894 1.90723 1.85587 1.63242 1.25813 1.20795 0.98090 0.96631 0.95068 1.21335 1.03183 0.85850 0.93483 1.20111 0.92382 0.94806 0.94445 1.22320 0.94935 0.96714 0.95978 1.22038 0.98488 0.90665 0.93954 1.22313 0.87851 1.06366 0.96989 1.27541 0.72406 0.71565 0.94495 1.99963 1.97910 1.58557 1.51688 1.99928 1.95227 1.96715 1.32800 1.99933 1.72642 1.51275 1.97849 1.99949 1.97342 1.55745 1.58923 1.99913 1.96902 1.64149 1.60077 1.21781 1.04571 0.86589 0.99478 0.94260 0.89293 0.93278 0.92241 0.87111 0.78526 0.84881 0.87188 0.88372 0.78183 0.75885 0.79897 0.81371 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 487. 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 0.01 0.19 8.85 127.69 1.13 1.32 16 2 N -0.55 -7.86 4.74 -931.63 -4.42 -12.28 16 3 C 0.13 2.23 5.22 85.56 0.45 2.67 16 4 C -0.11 -3.35 4.74 -21.07 -0.10 -3.45 16 5 C -0.22 -6.56 10.68 66.85 0.71 -5.84 16 6 S 0.19 7.80 22.81 -56.49 -1.29 6.51 16 7 C -0.30 -15.94 6.27 22.84 0.14 -15.79 16 8 C 0.53 36.02 7.85 68.69 0.54 36.56 16 9 O -0.72 -53.03 17.63 17.10 0.30 -52.73 16 10 O -0.73 -54.57 17.73 17.10 0.30 -54.27 16 11 C -0.07 -3.02 8.13 21.74 0.18 -2.84 16 12 C 0.09 0.48 5.12 85.55 0.44 0.92 16 13 C -0.02 -0.09 4.90 -19.87 -0.10 -0.19 16 14 C -0.08 0.07 7.89 22.27 0.18 0.25 16 15 C -0.03 0.06 10.05 22.27 0.22 0.29 16 16 C -0.12 -0.85 8.62 22.27 0.19 -0.66 16 17 C 0.34 5.57 4.82 22.27 0.11 5.67 16 18 F -0.08 -2.98 16.66 44.97 0.75 -2.24 16 19 F -0.25 -7.44 15.32 44.97 0.69 -6.75 16 20 F -0.22 -7.25 15.30 44.97 0.69 -6.56 16 21 F -0.12 -3.50 15.31 44.97 0.69 -2.81 16 22 F -0.21 -6.71 15.32 44.97 0.69 -6.02 16 23 C -0.11 -1.31 8.28 22.27 0.18 -1.13 16 24 H 0.04 1.02 6.22 -2.39 -0.01 1.01 16 25 H 0.09 0.92 5.87 -2.38 -0.01 0.91 16 26 H 0.05 0.61 8.14 -2.39 -0.02 0.59 16 27 H 0.06 0.93 8.11 -2.38 -0.02 0.91 16 28 H 0.11 1.37 7.91 -2.39 -0.02 1.35 16 29 H 0.20 4.24 8.06 -2.91 -0.02 4.22 16 30 H 0.13 5.48 8.02 -2.91 -0.02 5.45 16 31 H 0.11 0.42 7.88 -2.39 -0.02 0.40 16 32 H 0.10 0.03 8.07 -2.38 -0.02 0.01 16 33 H 0.20 -1.45 7.96 -2.91 -0.02 -1.47 16 34 H 0.22 -2.35 8.06 -2.91 -0.02 -2.37 16 35 H 0.18 1.17 7.40 -2.91 -0.02 1.15 16 36 H 0.17 2.49 7.40 -2.91 -0.02 2.47 16 Total: -1.00 -107.15 341.32 2.41 -104.73 By element: Atomic # 1 Polarization: 14.89 SS G_CDS: -0.26 Total: 14.63 kcal Atomic # 6 Polarization: 13.51 SS G_CDS: 4.27 Total: 17.78 kcal Atomic # 7 Polarization: -7.86 SS G_CDS: -4.42 Total: -12.28 kcal Atomic # 8 Polarization: -107.60 SS G_CDS: 0.60 Total: -107.00 kcal Atomic # 9 Polarization: -27.88 SS G_CDS: 3.50 Total: -24.37 kcal Atomic # 16 Polarization: 7.80 SS G_CDS: -1.29 Total: 6.51 kcal Total: -107.15 2.41 -104.73 kcal The number of atoms in the molecule is 36 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. REAL300010613820.mol2 37 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 385.654 kcal (2) G-P(sol) polarization free energy of solvation -107.146 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.507 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.412 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.734 kcal (6) G-S(sol) free energy of system = (1) + (5) 280.920 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.68 seconds