Wall clock time and date at job start Thu Jan 16 2020 19:49:50 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 1.21914 * 1 3 3 O 1.21921 * 120.00109 * 2 1 4 4 C 1.50702 * 120.00070 * 179.71827 * 2 1 3 5 5 C 1.55694 * 119.16071 * 8.50514 * 4 2 1 6 6 C 1.55985 * 81.46013 * 161.36889 * 5 4 2 7 7 C 1.54872 * 119.93244 * 105.97338 * 4 2 1 8 8 C 1.56743 * 106.37238 * 58.27379 * 6 5 4 9 9 N 1.49816 * 117.54941 * 233.19708 * 4 2 1 10 10 S 1.65596 * 129.94740 * 1.06528 * 9 4 2 11 11 O 1.42100 * 106.40153 * 20.29854 * 10 9 4 12 12 O 1.42096 * 106.40588 * 153.22323 * 10 9 4 13 13 C 1.76206 * 107.21754 * 266.76482 * 10 9 4 14 14 C 1.38215 * 119.99643 * 270.27068 * 13 10 9 15 15 C 1.38253 * 120.00033 * 180.02562 * 14 13 10 16 16 C 1.38215 * 119.99823 * 359.97438 * 15 14 13 17 17 C 1.38259 * 120.00217 * 359.97438 * 16 15 14 18 Xx 1.80997 * 120.00062 * 179.97438 * 17 16 15 19 18 F 6.75211 * 125.68364 * 350.51787 * 2 1 3 20 19 F 1.61003 * 89.99883 * 314.99912 * 18 17 16 21 20 F 1.60990 * 90.00150 * 135.00122 * 18 17 16 22 21 F 1.60997 * 90.00191 * 44.99704 * 18 17 16 23 22 F 1.61003 * 89.99842 * 225.00161 * 18 17 16 24 23 C 1.38209 * 119.99753 * 359.81257 * 17 16 15 25 24 H 1.09002 * 114.53405 * 274.51374 * 5 4 2 26 25 H 1.09002 * 114.53455 * 48.21813 * 5 4 2 27 26 H 1.09003 * 120.19863 * 197.36308 * 6 5 4 28 27 H 1.08998 * 114.45227 * 312.48538 * 7 4 2 29 28 H 1.09001 * 114.45229 * 85.92586 * 7 4 2 30 29 H 1.09001 * 111.44401 * 76.32924 * 8 6 5 31 30 H 1.09004 * 111.44770 * 201.31065 * 8 6 5 32 31 H 1.08004 * 119.99678 * 359.97438 * 14 13 10 33 32 H 1.08000 * 120.00159 * 179.97438 * 15 14 13 34 33 H 1.08003 * 120.00163 * 179.97438 * 16 15 14 35 34 H 1.07996 * 120.00261 * 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 8 0.0000 0.0000 0.0000 2 6 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 1.1875 -2.6354 -0.1881 6 6 2.6157 -3.1561 -0.5377 7 6 2.6789 -1.7960 -1.2815 8 6 3.5085 -2.8749 0.7195 9 7 3.0082 -1.5021 1.0710 10 16 3.4687 -0.4985 2.3051 11 8 2.3992 0.4170 2.4981 12 8 3.9707 -1.3360 3.3374 13 6 4.8360 0.4492 1.7242 14 6 6.1245 -0.0214 1.8932 15 6 7.1973 0.7223 1.4379 16 6 6.9813 1.9361 0.8132 17 6 5.6923 2.4064 0.6431 18 9 5.1577 5.4095 -0.9035 19 9 6.5922 4.6548 0.6973 20 9 4.2267 3.3378 -1.0458 21 9 6.4724 3.5984 -1.3161 22 9 4.3465 4.3942 0.9676 23 6 4.6196 1.6608 1.0944 24 1 0.7660 -3.0502 0.7275 25 1 0.4897 -2.6308 -1.0255 26 1 2.7402 -4.0965 -1.0747 27 1 2.0648 -1.7444 -2.1805 28 1 3.6865 -1.4043 -1.4208 29 1 3.3130 -3.5930 1.5159 30 1 4.5668 -2.8508 0.4595 31 1 6.2933 -0.9697 2.3818 32 1 8.2042 0.3548 1.5704 33 1 7.8194 2.5174 0.4579 34 1 3.6127 2.0282 0.9619 RHF calculation, no. of doubly occupied orbitals= 65 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300017206768.mol2 35 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 19:49:50 Heat of formation + Delta-G solvation = 284.728531 kcal Electronic energy + Delta-G solvation = -34771.544669 eV Core-core repulsion = 29002.767961 eV Total energy + Delta-G solvation = -5768.776708 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 36.59 seconds Orbital eigenvalues (eV) -42.87575 -42.67113 -42.40107 -42.28227 -42.07877 -40.56252 -40.13927 -37.18629 -36.44793 -35.66252 -32.50694 -32.23599 -31.67075 -31.48720 -27.68901 -24.73261 -24.09584 -23.17519 -22.55030 -19.79422 -19.68377 -18.66451 -17.74694 -16.61219 -16.53213 -16.04960 -15.33107 -14.88954 -14.65068 -14.44405 -14.17473 -14.12127 -13.98644 -13.46949 -13.38314 -13.14086 -13.01640 -12.96658 -12.92228 -12.70485 -12.65498 -12.54179 -12.48337 -12.31723 -12.09922 -12.07092 -11.96563 -11.84455 -11.82261 -11.55941 -11.43746 -11.29770 -11.19405 -11.06589 -10.86160 -10.76798 -10.47703 -10.23582 -9.95324 -9.77671 -9.64989 -8.65942 -7.79159 -7.62916 -7.28820 -3.62649 -3.12193 -2.22295 -0.24333 0.18784 0.39235 2.37884 2.97643 3.57177 3.71687 3.77226 4.08053 4.20669 4.28440 4.46382 4.58080 4.66744 4.91855 4.94229 5.04678 5.15175 5.20449 5.39402 5.42023 5.61550 5.69810 5.74436 5.81631 5.91319 6.03222 6.20748 6.29434 6.45481 6.52045 6.67423 6.86468 10.40150 10.74514 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.013077 B = 0.005128 C = 0.004498 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2140.708351 B = 5458.735372 C = 6223.425937 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.525 3.475 3 O -0.674 6.674 4 C 0.090 3.910 5 C -0.115 4.115 6 C -0.143 4.143 7 C -0.138 4.138 8 C 0.133 3.867 9 N -0.992 5.992 10 S 2.712 3.288 11 O -0.895 6.895 12 O -0.951 6.951 13 C -0.625 4.625 14 C -0.013 4.013 15 C -0.095 4.095 16 C -0.058 4.058 17 C 0.337 3.663 18 F -0.147 7.147 19 F -0.202 7.202 20 F -0.090 7.090 21 F -0.204 7.204 22 F -0.142 7.142 23 C 0.009 3.991 24 H 0.065 0.935 25 H 0.102 0.898 26 H 0.113 0.887 27 H 0.092 0.908 28 H 0.064 0.936 29 H 0.081 0.919 30 H 0.073 0.927 31 H 0.176 0.824 32 H 0.181 0.819 33 H 0.184 0.816 34 H 0.216 0.784 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.489 -10.789 3.021 19.116 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 -0.582 6.582 2 C 0.357 3.643 3 O -0.589 6.589 4 C 0.002 3.998 5 C -0.154 4.154 6 C -0.163 4.163 7 C -0.177 4.177 8 C 0.008 3.992 9 N -0.834 5.834 10 S 2.796 3.204 11 O -0.885 6.885 12 O -0.942 6.942 13 C -0.704 4.704 14 C -0.032 4.032 15 C -0.114 4.114 16 C -0.076 4.076 17 C 0.330 3.670 18 F -0.146 7.146 19 F -0.200 7.200 20 F -0.088 7.088 21 F -0.201 7.201 22 F -0.140 7.140 23 C -0.009 4.009 24 H 0.084 0.916 25 H 0.121 0.879 26 H 0.131 0.869 27 H 0.110 0.890 28 H 0.082 0.918 29 H 0.099 0.901 30 H 0.091 0.909 31 H 0.193 0.807 32 H 0.198 0.802 33 H 0.201 0.799 34 H 0.233 0.767 Dipole moment (debyes) X Y Z Total from point charges 15.000 -10.203 3.956 18.567 hybrid contribution 0.701 1.162 -1.297 1.877 sum 15.700 -9.041 2.660 18.312 Atomic orbital electron populations 1.90682 1.16837 1.89158 1.61493 1.17287 0.86045 0.83955 0.77024 1.90536 1.73711 1.32913 1.61760 1.25140 0.88740 1.01319 0.84625 1.23918 0.93947 0.95594 1.01948 1.24549 0.97161 0.97975 0.96579 1.24028 1.00737 0.95310 0.97648 1.22786 0.97315 0.82366 0.96694 1.59754 1.48722 1.27084 1.47860 1.01885 0.73364 0.73070 0.72070 1.93758 1.49243 1.62716 1.82761 1.93588 1.82026 1.67239 1.51307 1.32283 1.19095 1.05382 1.13670 1.21595 0.90174 0.99969 0.91434 1.21520 1.01655 0.89957 0.98228 1.22038 0.95452 0.94709 0.95385 1.26751 0.93248 0.51701 0.95309 1.99995 1.37014 1.83529 1.94107 1.99918 1.27021 1.94685 1.98360 1.99933 1.31821 1.78492 1.98603 1.99919 1.31222 1.99129 1.89863 1.99925 1.40006 1.93390 1.80710 1.21864 1.03922 0.87924 0.87225 0.91595 0.87939 0.86931 0.88992 0.91750 0.90100 0.90854 0.80682 0.80185 0.79876 0.76732 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 781. 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 -0.67 -22.38 17.60 -20.22 -0.36 -22.74 16 2 C 0.53 15.53 6.46 36.01 0.23 15.77 16 3 O -0.67 -20.99 14.55 -26.41 -0.38 -21.38 16 4 C 0.09 1.97 2.39 -134.91 -0.32 1.64 16 5 C -0.11 -2.06 7.34 -30.39 -0.22 -2.28 16 6 C -0.14 -1.92 6.40 -92.08 -0.59 -2.51 16 7 C -0.14 -2.36 7.30 -31.29 -0.23 -2.59 16 8 C 0.13 1.70 7.53 0.10 0.00 1.70 16 9 N -0.99 -17.80 3.86 -98.26 -0.38 -18.18 16 10 S 2.71 48.81 5.89 -107.50 -0.63 48.18 16 11 O -0.89 -21.24 14.52 -65.22 -0.95 -22.18 16 12 O -0.95 -15.69 17.11 -57.17 -0.98 -16.67 16 13 C -0.62 -9.07 5.97 -39.58 -0.24 -9.30 16 14 C -0.01 -0.12 9.52 -39.58 -0.38 -0.49 16 15 C -0.10 -0.63 10.05 -39.58 -0.40 -1.02 16 16 C -0.06 -0.59 8.62 -39.58 -0.34 -0.93 16 17 C 0.34 5.41 4.82 -39.58 -0.19 5.22 16 18 F -0.15 -3.56 16.66 2.25 0.04 -3.52 16 19 F -0.20 -4.01 15.32 2.25 0.03 -3.98 16 20 F -0.09 -2.17 15.30 2.25 0.03 -2.14 16 21 F -0.20 -4.11 15.31 2.25 0.03 -4.07 16 22 F -0.14 -3.27 15.32 2.25 0.03 -3.23 16 23 C 0.01 0.15 7.97 -39.59 -0.32 -0.16 16 24 H 0.07 1.15 8.14 -51.93 -0.42 0.73 16 25 H 0.10 1.81 7.86 -51.93 -0.41 1.40 16 26 H 0.11 1.12 8.14 -51.93 -0.42 0.70 16 27 H 0.09 1.55 7.86 -51.93 -0.41 1.15 16 28 H 0.06 1.03 8.11 -51.93 -0.42 0.61 16 29 H 0.08 0.90 8.14 -51.93 -0.42 0.48 16 30 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 31 H 0.18 0.99 7.62 -52.48 -0.40 0.59 16 32 H 0.18 0.27 8.06 -52.49 -0.42 -0.15 16 33 H 0.18 1.51 7.40 -52.48 -0.39 1.12 16 34 H 0.22 4.81 4.99 -52.49 -0.26 4.55 16 LS Contribution 320.26 15.07 4.83 4.83 Total: -1.00 -42.58 320.26 -6.07 -48.65 By element: Atomic # 1 Polarization: 15.82 SS G_CDS: -4.40 Total: 11.42 kcal Atomic # 6 Polarization: 8.01 SS G_CDS: -2.99 Total: 5.02 kcal Atomic # 7 Polarization: -17.80 SS G_CDS: -0.38 Total: -18.18 kcal Atomic # 8 Polarization: -80.31 SS G_CDS: -2.67 Total: -82.97 kcal Atomic # 9 Polarization: -17.12 SS G_CDS: 0.18 Total: -16.94 kcal Atomic # 16 Polarization: 48.81 SS G_CDS: -0.63 Total: 48.18 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -42.58 -6.07 -48.65 kcal The number of atoms in the molecule is 34 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. REAL300017206768.mol2 35 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 333.375 kcal (2) G-P(sol) polarization free energy of solvation -42.581 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 290.794 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.065 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.646 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.729 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.59 seconds