Wall clock time and date at job start Mon Jan 13 2020 18:30:50 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 O 2 2 C 1.21926 * 1 3 3 O 1.21921 * 119.99901 * 2 1 4 4 C 1.50700 * 119.99555 * 180.02562 * 2 1 3 5 5 C 1.52571 * 109.15759 * 140.00358 * 4 2 1 6 6 C 1.53355 * 109.81229 * 193.61678 * 5 4 2 7 7 S 1.82079 * 108.16104 * 299.35588 * 6 5 4 8 8 O 1.42104 * 113.82933 * 283.71298 * 7 6 5 9 9 N 1.49356 * 107.84787 * 164.48286 * 7 6 5 10 10 C 1.32410 * 119.99754 * 179.97438 * 9 7 6 11 11 O 1.21544 * 120.00647 * 359.97438 * 10 9 7 12 12 C 1.50705 * 119.99751 * 179.97438 * 10 9 7 13 13 O 1.42901 * 109.47191 * 176.37809 * 12 10 9 14 14 C 1.50695 * 109.47276 * 296.38400 * 12 10 9 15 15 C 1.38214 * 119.99815 * 275.76676 * 14 12 10 16 16 C 1.38258 * 119.99737 * 179.72401 * 15 14 12 17 17 C 1.38216 * 120.00015 * 359.97438 * 16 15 14 18 18 C 1.38253 * 120.00128 * 359.97438 * 17 16 15 19 19 C 1.38214 * 120.00179 * 0.08003 * 18 17 16 20 20 C 1.50699 * 120.00115 * 179.97438 * 19 18 17 21 21 F 1.39900 * 109.47077 * 357.41215 * 20 19 18 22 22 F 1.39901 * 109.47048 * 117.41318 * 20 19 18 23 23 F 1.39892 * 109.46820 * 237.41077 * 20 19 18 24 24 C 1.82080 * 105.62514 * 49.37360 * 7 6 5 25 25 C 1.52568 * 109.15608 * 261.57016 * 4 2 1 26 26 H 1.08995 * 109.11076 * 20.78608 * 4 2 1 27 27 H 1.09001 * 109.41165 * 73.51161 * 5 4 2 28 28 H 1.09002 * 109.35619 * 313.68579 * 5 4 2 29 29 H 1.08992 * 109.72441 * 179.68690 * 6 5 4 30 30 H 1.09002 * 109.76016 * 59.04285 * 6 5 4 31 31 H 1.09007 * 109.46586 * 56.38307 * 12 10 9 32 32 H 0.96699 * 113.99767 * 60.00449 * 13 12 10 33 33 H 1.08000 * 120.00057 * 359.70188 * 15 14 12 34 34 H 1.07999 * 119.99749 * 179.97438 * 16 15 14 35 35 H 1.08001 * 119.99627 * 179.97438 * 17 16 15 36 36 H 1.08001 * 120.00039 * 179.97438 * 18 17 16 37 37 H 1.08993 * 109.72748 * 70.29395 * 24 7 6 38 38 H 1.09003 * 109.72413 * 190.96647 * 24 7 6 39 39 H 1.08992 * 109.41859 * 286.48578 * 25 4 2 40 40 H 1.09004 * 109.41576 * 46.28242 * 25 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 3.1792 -1.1864 -0.9269 6 6 3.7580 -2.5785 -1.2075 7 16 4.2808 -3.3059 0.3777 8 8 5.4998 -2.7746 0.8789 9 7 4.4818 -4.7705 0.1651 10 6 4.8676 -5.5388 1.1722 11 8 5.0586 -5.0522 2.2695 12 6 5.0698 -7.0168 0.9579 13 8 5.5634 -7.6094 2.1609 14 6 3.7563 -7.6548 0.5856 15 6 2.8699 -8.0387 1.5741 16 6 1.6623 -8.6188 1.2324 17 6 1.3414 -8.8143 -0.0977 18 6 2.2277 -8.4293 -1.0865 19 6 3.4353 -7.8504 -0.7449 20 6 4.4016 -7.4313 -1.8227 21 9 3.8843 -7.7812 -3.0746 22 9 4.5906 -6.0462 -1.7667 23 9 5.6270 -8.0773 -1.6273 24 6 2.8663 -3.0945 1.5045 25 6 2.4059 -1.6338 1.4249 26 1 1.3172 -2.0954 -0.3664 27 1 3.9401 -0.5664 -0.4529 28 1 2.8701 -0.7265 -1.8655 29 1 4.6164 -2.4925 -1.8737 30 1 2.9967 -3.2082 -1.6679 31 1 5.7899 -7.1721 0.1544 32 1 4.9724 -7.5094 2.9197 33 1 3.1206 -7.8858 2.6134 34 1 0.9698 -8.9192 2.0048 35 1 0.3983 -9.2679 -0.3646 36 1 1.9771 -8.5825 -2.1258 37 1 2.0528 -3.7536 1.2015 38 1 3.1703 -3.3293 2.5246 39 1 3.2276 -0.9787 1.7140 40 1 1.5663 -1.4811 2.1031 RHF calculation, no. of doubly occupied orbitals= 69 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300005729671.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:30:50 Heat of formation + Delta-G solvation = -326.830654 kcal Electronic energy + Delta-G solvation = -37450.797356 eV Core-core repulsion = 31863.737310 eV Total energy + Delta-G solvation = -5587.060045 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 378.085 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -50.18074 -47.78546 -47.41566 -40.62031 -39.24292 -38.24029 -36.69592 -36.18234 -35.40158 -33.49038 -32.52378 -32.48070 -31.85515 -31.66068 -27.92387 -27.42109 -25.99245 -23.56194 -23.00243 -22.30047 -21.61992 -20.64121 -18.80065 -18.58977 -18.40766 -18.37002 -18.06813 -17.47812 -17.19301 -16.62466 -16.15649 -15.62774 -15.56921 -15.14565 -14.96740 -14.84103 -14.75364 -14.42839 -14.34750 -14.17523 -14.05727 -13.77583 -13.66189 -13.64584 -13.52111 -13.36076 -13.31444 -13.16263 -12.92886 -12.57365 -12.50843 -12.32793 -12.10957 -11.99024 -11.73425 -11.66860 -11.46928 -11.08855 -11.06415 -10.41972 -10.27061 -9.95090 -9.82583 -9.54582 -9.43400 -9.13733 -7.87783 -7.75599 -7.31284 -0.52094 0.59561 0.83469 2.12659 2.59643 2.66292 2.98340 3.14586 3.63969 3.90911 3.95741 4.12091 4.20194 4.38772 4.45715 4.46989 4.53538 4.60552 4.68380 4.75610 4.82161 4.88828 4.97780 5.02053 5.21109 5.24111 5.29817 5.40072 5.45061 5.59991 5.80101 5.80392 5.81892 5.92049 5.97499 6.07235 6.12462 6.35497 6.46538 6.55856 6.58585 6.62268 7.22067 7.90699 10.30067 10.67182 Molecular weight = 378.09amu Principal moments of inertia in cm(-1) A = 0.011654 B = 0.003849 C = 0.003747 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2402.091029 B = 7272.787781 C = 7470.168038 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.504 3.496 3 O -0.687 6.687 4 C -0.187 4.187 5 C -0.099 4.099 6 C -0.472 4.472 7 S 2.278 3.722 8 O -0.926 6.926 9 N -1.119 6.119 10 C 0.529 3.471 11 O -0.566 6.566 12 C 0.141 3.859 13 O -0.528 6.528 14 C -0.052 4.052 15 C -0.116 4.116 16 C -0.085 4.085 17 C -0.119 4.119 18 C -0.073 4.073 19 C -0.156 4.156 20 C 0.497 3.503 21 F -0.183 7.183 22 F -0.137 7.137 23 F -0.180 7.180 24 C -0.555 4.555 25 C -0.095 4.095 26 H 0.080 0.920 27 H 0.086 0.914 28 H 0.103 0.897 29 H 0.147 0.853 30 H 0.150 0.850 31 H 0.141 0.859 32 H 0.379 0.621 33 H 0.133 0.867 34 H 0.134 0.866 35 H 0.136 0.864 36 H 0.141 0.859 37 H 0.135 0.865 38 H 0.140 0.860 39 H 0.079 0.921 40 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.026 -22.693 -2.614 23.043 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 O -0.606 6.606 2 C 0.338 3.662 3 O -0.603 6.603 4 C -0.208 4.208 5 C -0.138 4.138 6 C -0.611 4.611 7 S 2.478 3.522 8 O -0.912 6.912 9 N -1.027 6.027 10 C 0.314 3.686 11 O -0.446 6.446 12 C 0.075 3.925 13 O -0.333 6.333 14 C -0.053 4.053 15 C -0.134 4.134 16 C -0.103 4.103 17 C -0.137 4.137 18 C -0.091 4.091 19 C -0.157 4.157 20 C 0.442 3.558 21 F -0.164 7.164 22 F -0.117 7.117 23 F -0.162 7.162 24 C -0.691 4.691 25 C -0.134 4.134 26 H 0.098 0.902 27 H 0.105 0.895 28 H 0.122 0.878 29 H 0.165 0.835 30 H 0.168 0.832 31 H 0.158 0.842 32 H 0.229 0.771 33 H 0.151 0.849 34 H 0.152 0.848 35 H 0.153 0.847 36 H 0.158 0.842 37 H 0.154 0.846 38 H 0.158 0.842 39 H 0.097 0.903 40 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges 4.219 -22.207 -2.609 22.755 hybrid contribution -0.591 -0.124 0.459 0.758 sum 3.628 -22.332 -2.150 22.726 Atomic orbital electron populations 1.90670 1.17694 1.90065 1.62168 1.17823 0.86093 0.85479 0.76782 1.90666 1.73893 1.33784 1.61908 1.22685 0.98027 1.06885 0.93184 1.21465 0.98429 0.90473 1.03466 1.29206 1.12292 1.08129 1.11494 1.13591 0.80105 0.77532 0.80938 1.93526 1.37398 1.82542 1.77731 1.70639 1.63623 1.22069 1.46325 1.20115 0.74101 0.91201 0.83229 1.90891 1.51088 1.74982 1.27606 1.20720 0.93684 0.88103 0.89966 1.86663 1.49546 1.77870 1.19260 1.19899 0.96301 0.96632 0.92493 1.20931 0.93866 0.99436 0.99198 1.21336 0.95948 0.96180 0.96810 1.21205 0.99748 1.00264 0.92526 1.21042 0.91746 0.95302 1.00999 1.19765 0.96982 1.06388 0.92587 1.18404 0.79630 0.76992 0.80768 1.93147 1.86669 1.92179 1.44430 1.93461 1.95115 1.27308 1.95863 1.93145 1.46418 1.81915 1.94682 1.30117 1.16687 1.06930 1.15332 1.21273 1.03445 0.89641 0.99076 0.90171 0.89502 0.87847 0.83458 0.83192 0.84153 0.77123 0.84940 0.84792 0.84660 0.84163 0.84648 0.84231 0.90276 0.88832 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 O -0.69 -22.97 18.00 -20.23 -0.36 -23.34 16 2 C 0.50 14.92 6.85 36.01 0.25 15.16 16 3 O -0.69 -22.39 17.44 -20.23 -0.35 -22.75 16 4 C -0.19 -3.93 2.27 -92.21 -0.21 -4.14 16 5 C -0.10 -1.73 4.68 -26.77 -0.13 -1.86 16 6 C -0.47 -6.12 6.53 37.34 0.24 -5.87 16 7 S 2.28 36.08 3.79 -107.50 -0.41 35.67 16 8 O -0.93 -18.97 17.26 -52.08 -0.90 -19.86 16 9 N -1.12 -17.34 6.95 30.50 0.21 -17.13 16 10 C 0.53 8.77 6.74 -12.03 -0.08 8.68 16 11 O -0.57 -10.81 14.75 -23.07 -0.34 -11.15 16 12 C 0.14 1.95 3.04 -29.03 -0.09 1.86 16 13 O -0.53 -7.01 12.79 -55.09 -0.70 -7.71 16 14 C -0.05 -0.60 4.89 -104.62 -0.51 -1.12 16 15 C -0.12 -1.09 9.33 -39.58 -0.37 -1.45 16 16 C -0.08 -0.64 10.05 -39.58 -0.40 -1.04 16 17 C -0.12 -0.88 10.05 -39.58 -0.40 -1.28 16 18 C -0.07 -0.64 9.43 -39.58 -0.37 -1.02 16 19 C -0.16 -1.72 5.37 -104.62 -0.56 -2.28 16 20 C 0.50 5.87 2.80 36.00 0.10 5.97 16 21 F -0.18 -2.00 15.98 2.25 0.04 -1.96 16 22 F -0.14 -1.79 13.37 2.25 0.03 -1.76 16 23 F -0.18 -2.21 15.18 2.25 0.03 -2.18 16 24 C -0.55 -8.38 6.07 37.35 0.23 -8.16 16 25 C -0.10 -1.78 5.09 -26.76 -0.14 -1.92 16 26 H 0.08 1.52 8.01 -51.93 -0.42 1.10 16 27 H 0.09 1.57 8.00 -51.93 -0.42 1.15 16 28 H 0.10 1.80 8.05 -51.93 -0.42 1.38 16 29 H 0.15 1.53 8.14 -51.93 -0.42 1.11 16 30 H 0.15 1.53 8.14 -51.93 -0.42 1.10 16 31 H 0.14 1.98 5.20 -51.92 -0.27 1.71 16 32 H 0.38 3.87 7.17 45.56 0.33 4.20 16 33 H 0.13 1.00 6.63 -52.49 -0.35 0.65 16 34 H 0.13 0.67 8.06 -52.49 -0.42 0.24 16 35 H 0.14 0.64 8.06 -52.49 -0.42 0.22 16 36 H 0.14 1.00 7.16 -52.49 -0.38 0.62 16 37 H 0.14 1.70 8.14 -51.93 -0.42 1.28 16 38 H 0.14 2.08 7.66 -51.93 -0.40 1.68 16 39 H 0.08 1.50 7.99 -51.93 -0.42 1.08 16 40 H 0.09 1.79 8.05 -51.93 -0.42 1.37 16 LS Contribution 343.16 15.07 5.17 5.17 Total: -1.00 -41.25 343.16 -5.28 -46.54 By element: Atomic # 1 Polarization: 24.16 SS G_CDS: -5.26 Total: 18.90 kcal Atomic # 6 Polarization: 3.98 SS G_CDS: -2.43 Total: 1.55 kcal Atomic # 7 Polarization: -17.34 SS G_CDS: 0.21 Total: -17.13 kcal Atomic # 8 Polarization: -82.14 SS G_CDS: -2.66 Total: -84.80 kcal Atomic # 9 Polarization: -6.00 SS G_CDS: 0.10 Total: -5.90 kcal Atomic # 16 Polarization: 36.08 SS G_CDS: -0.41 Total: 35.67 kcal Total LS contribution 5.17 Total: 5.17 kcal Total: -41.25 -5.28 -46.54 kcal The number of atoms in the molecule is 40 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. REAL300005729671.mol2 40 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 -280.295 kcal (2) G-P(sol) polarization free energy of solvation -41.254 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -321.550 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.281 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.535 kcal (6) G-S(sol) free energy of system = (1) + (5) -326.831 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds