Wall clock time and date at job start Mon Jan 13 2020 20:17:22 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 C 2 2 O 1.42905 * 1 3 3 C 1.42897 * 113.99742 * 2 1 4 4 C 1.52998 * 109.47084 * 179.97438 * 3 2 1 5 5 N 1.46497 * 109.47133 * 64.99910 * 4 3 2 6 6 C 1.46504 * 120.00250 * 85.00072 * 5 4 3 7 7 C 1.50703 * 109.46967 * 84.99842 * 6 5 4 8 8 O 1.21917 * 120.00036 * 0.02562 * 7 6 5 9 9 O 1.21922 * 119.99805 * 180.02562 * 7 6 5 10 10 S 1.65604 * 120.00123 * 265.00024 * 5 4 3 11 11 O 1.42104 * 106.40209 * 203.53863 * 10 5 4 12 12 O 1.42097 * 106.40288 * 336.45884 * 10 5 4 13 13 C 1.76198 * 107.21576 * 90.00038 * 10 5 4 14 14 C 1.38220 * 119.99895 * 270.27462 * 13 10 5 15 15 C 1.38257 * 119.99858 * 180.02562 * 14 13 10 16 16 C 1.38218 * 119.99873 * 359.96978 * 15 14 13 17 17 C 1.38251 * 120.00176 * 359.97438 * 16 15 14 18 Xx 1.80995 * 119.99923 * 179.97438 * 17 16 15 19 18 F 7.53338 * 83.08306 * 245.21002 * 2 1 3 20 19 F 1.61004 * 90.00136 * 315.00237 * 18 17 16 21 20 F 1.61001 * 89.99943 * 134.99907 * 18 17 16 22 21 F 1.61007 * 89.99976 * 44.99991 * 18 17 16 23 22 F 1.60998 * 90.00103 * 225.00100 * 18 17 16 24 23 C 1.38218 * 120.00033 * 359.81206 * 17 16 15 25 24 H 1.09001 * 109.47103 * 60.00503 * 1 2 3 26 25 H 1.09004 * 109.47054 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47187 * 300.00063 * 1 2 3 28 27 H 1.08997 * 109.47450 * 299.99752 * 3 2 1 29 28 H 1.09003 * 109.47048 * 59.99889 * 3 2 1 30 29 H 1.09000 * 109.47569 * 185.00181 * 4 3 2 31 30 H 1.09008 * 109.47275 * 304.99847 * 4 3 2 32 31 H 1.08998 * 109.46966 * 205.00231 * 6 5 4 33 32 H 1.09005 * 109.46741 * 325.00439 * 6 5 4 34 33 H 1.08000 * 119.99796 * 359.97232 * 14 13 10 35 34 H 1.08002 * 119.99800 * 179.97438 * 15 14 13 36 35 H 1.08001 * 119.99489 * 179.97438 * 16 15 14 37 36 H 1.07996 * 119.99548 * 180.02562 * 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 0.0006 5 7 3.9767 0.5640 -1.2508 6 6 4.1828 1.3881 -2.4444 7 6 5.5701 1.9762 -2.4154 8 8 6.3174 1.7293 -1.4843 9 8 5.9450 2.6987 -3.3230 10 16 4.2425 -1.0692 -1.3164 11 8 5.1448 -1.2860 -2.3925 12 8 4.5072 -1.4865 0.0159 13 6 2.7214 -1.8269 -1.7822 14 6 1.8169 -2.2149 -0.8117 15 6 0.6237 -2.8098 -1.1772 16 6 0.3349 -3.0160 -2.5130 17 6 1.2391 -2.6269 -3.4838 18 9 0.5218 -3.1357 -6.7894 19 9 0.3599 -4.3895 -4.8939 20 9 1.3625 -1.4057 -5.5722 21 9 -0.6314 -2.3423 -4.9966 22 9 2.3538 -3.4529 -5.4695 23 6 2.4301 -2.0281 -3.1186 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6886 1.8464 -0.8900 28 1 1.6885 1.8464 0.8900 29 1 3.9784 2.1766 0.0902 30 1 3.8508 0.5686 0.8428 31 1 4.0680 0.7716 -3.3359 32 1 3.4475 2.1926 -2.4618 33 1 2.0428 -2.0540 0.2321 34 1 -0.0829 -3.1134 -0.4188 35 1 -0.5971 -3.4812 -2.7985 36 1 3.1362 -1.7238 -3.8770 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300007575433.mol2 37 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 20:17:22 Heat of formation + Delta-G solvation = 180.864812 kcal Electronic energy + Delta-G solvation = -36268.652734 eV Core-core repulsion = 30277.604627 eV Total energy + Delta-G solvation = -5991.048107 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 5.82 seconds Orbital eigenvalues (eV) -43.29380 -43.25269 -42.70182 -42.54004 -42.26833 -40.28012 -38.45193 -37.43122 -36.97021 -35.64160 -35.14547 -32.41109 -32.20858 -31.74041 -29.96298 -26.80419 -25.88242 -24.14713 -23.35190 -22.29121 -19.23499 -18.63852 -17.71906 -17.41536 -16.88621 -16.54714 -16.41869 -16.10149 -15.56369 -15.22384 -15.02119 -14.35752 -14.26781 -14.12883 -14.07877 -13.82252 -13.70325 -13.51916 -13.20566 -13.13406 -13.12204 -12.98895 -12.93258 -12.76869 -12.65798 -12.44021 -12.33333 -12.25491 -12.13643 -11.98988 -11.95716 -11.88961 -11.84495 -11.67349 -11.30133 -11.22613 -11.01155 -10.87797 -10.72890 -10.42862 -10.08091 -9.85916 -9.82571 -9.25870 -7.70242 -7.57190 -7.00442 -3.98608 -3.62054 -2.30532 -0.25621 0.08849 0.44754 2.32813 3.11874 3.44861 3.52751 3.65490 3.91416 4.07487 4.16308 4.25415 4.68670 4.73428 4.89230 4.95788 5.01556 5.02694 5.13435 5.16679 5.20917 5.29355 5.31549 5.34891 5.49418 5.54656 6.04676 6.07310 6.25227 6.52721 6.60672 6.77852 6.95253 10.47999 10.84158 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.011252 B = 0.004909 C = 0.004166 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2487.958777 B = 5702.409560 C = 6719.030640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.022 3.978 2 O -0.401 6.401 3 C 0.035 3.965 4 C 0.124 3.876 5 N -0.950 5.950 6 C 0.051 3.949 7 C 0.484 3.516 8 O -0.682 6.682 9 O -0.694 6.694 10 S 2.693 3.307 11 O -0.929 6.929 12 O -0.941 6.941 13 C -0.627 4.627 14 C 0.038 3.962 15 C -0.105 4.105 16 C -0.062 4.062 17 C 0.334 3.666 18 F -0.018 7.018 19 F -0.254 7.254 20 F -0.199 7.199 21 F -0.134 7.134 22 F -0.167 7.167 23 C -0.012 4.012 24 H 0.044 0.956 25 H 0.083 0.917 26 H 0.046 0.954 27 H 0.060 0.940 28 H 0.066 0.934 29 H 0.110 0.890 30 H 0.100 0.900 31 H 0.079 0.921 32 H 0.079 0.921 33 H 0.184 0.816 34 H 0.179 0.821 35 H 0.179 0.821 36 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.032 -8.786 9.737 23.113 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 -0.074 4.074 2 O -0.321 6.321 3 C -0.043 4.043 4 C -0.002 4.002 5 N -0.789 5.789 6 C -0.076 4.076 7 C 0.318 3.682 8 O -0.597 6.597 9 O -0.610 6.610 10 S 2.775 3.225 11 O -0.919 6.919 12 O -0.931 6.931 13 C -0.705 4.705 14 C 0.019 3.981 15 C -0.123 4.123 16 C -0.080 4.080 17 C 0.326 3.674 18 F -0.018 7.018 19 F -0.251 7.251 20 F -0.196 7.196 21 F -0.133 7.133 22 F -0.166 7.166 23 C -0.031 4.031 24 H 0.062 0.938 25 H 0.101 0.899 26 H 0.065 0.935 27 H 0.078 0.922 28 H 0.084 0.916 29 H 0.128 0.872 30 H 0.118 0.882 31 H 0.098 0.902 32 H 0.097 0.903 33 H 0.201 0.799 34 H 0.196 0.804 35 H 0.197 0.803 36 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -17.796 -9.220 9.879 22.345 hybrid contribution -1.840 -0.052 -1.722 2.521 sum -19.636 -9.271 8.157 23.196 Atomic orbital electron populations 1.22833 0.81272 1.02611 1.00705 1.87793 1.19897 1.28953 1.95484 1.23327 0.95260 0.84363 1.01344 1.21434 0.90195 1.02418 0.86182 1.56803 1.81743 1.22741 1.17645 1.22914 1.05347 0.95182 0.84139 1.18445 0.85202 0.80264 0.84331 1.90631 1.57373 1.69372 1.42318 1.90686 1.78364 1.47038 1.44896 1.02633 0.72964 0.72839 0.74103 1.93649 1.57628 1.84585 1.56018 1.93552 1.82254 1.81533 1.35733 1.32501 1.27105 1.16642 0.94284 1.21583 0.89887 0.84933 1.01695 1.21602 0.98925 1.01051 0.90770 1.22014 1.00975 0.97180 0.87860 1.26743 0.95452 1.05897 0.39350 1.99966 1.56281 1.98254 1.47255 1.99924 1.92325 1.35791 1.97061 1.99930 1.45002 1.83901 1.90787 1.99956 1.88700 1.30074 1.94605 1.99919 1.60910 1.98859 1.56881 1.21469 0.93811 0.92377 0.95425 0.93783 0.89856 0.93511 0.92204 0.91619 0.87229 0.88195 0.90247 0.90294 0.79935 0.80388 0.80350 0.79481 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 111. 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 0.02 0.12 10.25 101.05 1.04 1.16 16 2 O -0.40 -3.46 5.86 -35.23 -0.21 -3.66 16 3 C 0.03 0.34 6.28 37.16 0.23 0.58 16 4 C 0.12 1.78 6.05 -4.04 -0.02 1.75 16 5 N -0.95 -17.41 2.22 -115.66 -0.26 -17.67 16 6 C 0.05 1.13 5.91 -5.19 -0.03 1.10 16 7 C 0.48 14.91 8.12 36.01 0.29 15.20 16 8 O -0.68 -22.62 17.32 -20.22 -0.35 -22.97 16 9 O -0.69 -24.12 18.00 -20.23 -0.36 -24.48 16 10 S 2.69 47.63 5.50 -107.50 -0.59 47.03 16 11 O -0.93 -20.57 16.25 -57.17 -0.93 -21.50 16 12 O -0.94 -16.74 15.84 -57.17 -0.91 -17.65 16 13 C -0.63 -7.79 5.46 -39.58 -0.22 -8.01 16 14 C 0.04 0.31 5.94 -39.58 -0.23 0.07 16 15 C -0.11 -0.55 8.07 -39.58 -0.32 -0.87 16 16 C -0.06 -0.49 8.62 -39.58 -0.34 -0.83 16 17 C 0.33 4.20 4.82 -39.58 -0.19 4.01 16 18 F -0.02 -0.33 16.67 2.25 0.04 -0.30 16 19 F -0.25 -4.32 15.32 2.25 0.03 -4.29 16 20 F -0.20 -3.72 15.30 2.25 0.03 -3.69 16 21 F -0.13 -2.11 15.30 2.25 0.03 -2.07 16 22 F -0.17 -3.17 15.33 2.25 0.03 -3.14 16 23 C -0.01 -0.16 8.10 -39.58 -0.32 -0.48 16 24 H 0.04 0.26 8.14 -51.93 -0.42 -0.16 16 25 H 0.08 0.26 5.72 -51.93 -0.30 -0.03 16 26 H 0.05 0.21 8.14 -51.93 -0.42 -0.21 16 27 H 0.06 0.60 8.08 -51.93 -0.42 0.18 16 28 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 29 H 0.11 1.68 8.11 -51.93 -0.42 1.26 16 30 H 0.10 1.37 6.92 -51.92 -0.36 1.01 16 31 H 0.08 1.67 7.61 -51.93 -0.40 1.27 16 32 H 0.08 1.49 8.05 -51.93 -0.42 1.08 16 33 H 0.18 1.26 6.68 -52.49 -0.35 0.91 16 34 H 0.18 0.09 7.79 -52.49 -0.41 -0.32 16 35 H 0.18 1.07 7.40 -52.49 -0.39 0.68 16 36 H 0.19 2.80 6.96 -52.49 -0.37 2.44 16 LS Contribution 334.27 15.07 5.04 5.04 Total: -1.00 -43.89 334.27 -3.60 -47.49 By element: Atomic # 1 Polarization: 13.27 SS G_CDS: -5.09 Total: 8.18 kcal Atomic # 6 Polarization: 13.80 SS G_CDS: -0.12 Total: 13.68 kcal Atomic # 7 Polarization: -17.41 SS G_CDS: -0.26 Total: -17.67 kcal Atomic # 8 Polarization: -87.51 SS G_CDS: -2.76 Total: -90.27 kcal Atomic # 9 Polarization: -13.66 SS G_CDS: 0.18 Total: -13.48 kcal Atomic # 16 Polarization: 47.63 SS G_CDS: -0.59 Total: 47.03 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -43.89 -3.60 -47.49 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. REAL300007575433.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 228.352 kcal (2) G-P(sol) polarization free energy of solvation -43.887 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 184.464 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.600 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.487 kcal (6) G-S(sol) free energy of system = (1) + (5) 180.865 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.82 seconds