Wall clock time and date at job start Tue Jan 14 2020 12:54:22 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 O 2 2 C 1.21926 * 1 3 3 O 1.21917 * 119.99838 * 2 1 4 4 C 1.50694 * 119.99848 * 179.72551 * 2 1 3 5 5 C 1.53038 * 109.46195 * 29.93280 * 4 2 1 6 6 C 1.53194 * 109.31280 * 181.38734 * 5 4 2 7 7 N 1.46928 * 108.77688 * 305.36000 * 6 5 4 8 8 C 1.34769 * 120.63594 * 233.63322 * 7 6 5 9 9 O 1.21589 * 119.99672 * 355.50428 * 8 7 6 10 10 N 1.34778 * 120.00262 * 175.49720 * 8 7 6 11 11 C 1.39949 * 119.99787 * 187.09146 * 10 8 7 12 12 C 1.38840 * 120.07454 * 33.56714 * 11 10 8 13 13 C 1.38133 * 119.93136 * 179.97438 * 12 11 10 14 14 C 1.38258 * 120.06963 * 0.02562 * 13 12 11 15 15 C 1.38306 * 120.13930 * 0.02562 * 14 13 12 16 Xx 1.80997 * 119.96490 * 179.97438 * 15 14 13 17 16 F 8.90926 * 152.58506 * 307.36546 * 7 1 2 18 17 F 1.61001 * 89.99935 * 314.99349 * 16 15 14 19 18 F 1.61000 * 90.00391 * 134.99487 * 16 15 14 20 19 F 1.60999 * 90.00388 * 44.99125 * 16 15 14 21 20 F 1.60994 * 90.00029 * 224.99541 * 16 15 14 22 21 C 1.38092 * 120.06974 * 359.69090 * 15 14 13 23 22 C 1.46930 * 118.73546 * 53.61004 * 7 6 5 24 23 C 1.53042 * 109.46284 * 150.00028 * 4 2 1 25 24 H 1.09002 * 109.46259 * 269.97559 * 4 2 1 26 25 H 1.09000 * 109.49637 * 301.33422 * 5 4 2 27 26 H 1.08999 * 109.49951 * 61.43389 * 5 4 2 28 27 H 1.08995 * 109.59313 * 65.15233 * 6 5 4 29 28 H 1.09000 * 109.58588 * 185.57596 * 6 5 4 30 29 H 0.96992 * 119.99734 * 7.09100 * 10 8 7 31 30 H 1.08001 * 120.03210 * 359.95410 * 12 11 10 32 31 H 1.07998 * 119.96729 * 180.02562 * 13 12 11 33 32 H 1.07996 * 119.93280 * 179.97438 * 14 13 12 34 33 H 1.07997 * 120.03408 * 180.02562 * 22 15 14 35 34 H 1.09000 * 109.58662 * 66.17588 * 23 7 6 36 35 H 1.08991 * 109.58475 * 186.60655 * 23 7 6 37 36 H 1.08999 * 109.49253 * 298.56891 * 24 4 2 38 37 H 1.09000 * 109.49319 * 58.65819 * 24 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 1.1447 -2.3753 -0.7086 6 6 1.8982 -3.7085 -0.6700 7 7 3.2410 -3.5093 -1.2320 8 6 3.6873 -4.2882 -2.2372 9 8 3.0103 -5.2176 -2.6326 10 7 4.8839 -4.0370 -2.8042 11 6 5.2824 -4.7484 -3.9416 12 6 4.3385 -5.1497 -4.8774 13 6 4.7352 -5.8513 -5.9992 14 6 6.0705 -6.1544 -6.1905 15 6 7.0131 -5.7569 -5.2597 16 9 10.3137 -6.5121 -5.7415 17 9 8.3554 -7.6592 -5.9288 18 9 9.1643 -4.6546 -5.1001 19 9 8.6400 -5.7001 -7.0537 20 9 8.8797 -6.6137 -3.9754 21 6 6.6236 -5.0502 -4.1390 22 6 4.0880 -2.4444 -0.6776 23 6 3.3099 -1.1253 -0.7161 24 1 2.1547 -1.6144 1.0355 25 1 0.1831 -2.4862 -0.2075 26 1 0.9833 -2.0785 -1.7449 27 1 1.9809 -4.0519 0.3612 28 1 1.3606 -4.4493 -1.2619 29 1 5.4688 -3.3632 -2.4239 30 1 3.2952 -4.9139 -4.7281 31 1 4.0015 -6.1633 -6.7277 32 1 6.3781 -6.7033 -7.0682 33 1 7.3602 -4.7398 -3.4127 34 1 4.3492 -2.6845 0.3530 35 1 4.9951 -2.3510 -1.2745 36 1 3.1281 -0.8402 -1.7523 37 1 3.8893 -0.3465 -0.2203 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). 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013493679.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:54:22 Heat of formation + Delta-G solvation = 254.944315 kcal Electronic energy + Delta-G solvation = -32164.917550 eV Core-core repulsion = 26531.641857 eV Total energy + Delta-G solvation = -5633.275693 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 21.43 seconds Orbital eigenvalues (eV) -43.45118 -43.41006 -42.81569 -42.55957 -42.49661 -41.55378 -39.90611 -38.11298 -36.39211 -35.57000 -32.54942 -32.40891 -31.93616 -30.90985 -30.06426 -25.78824 -23.72627 -23.62971 -22.73445 -21.23585 -19.85514 -19.06822 -17.93091 -17.48318 -17.17286 -16.43584 -15.75205 -15.44739 -14.91655 -14.58329 -14.48342 -14.32962 -14.24460 -14.09780 -13.85109 -13.75871 -13.64451 -13.51891 -13.36494 -13.24051 -13.08894 -12.92755 -12.87729 -12.63390 -12.49040 -12.36260 -12.28302 -12.09862 -12.04511 -11.92807 -11.54873 -11.41225 -11.32498 -11.00050 -10.96309 -10.59083 -10.16700 -10.00226 -9.97322 -9.95049 -9.22456 -8.72123 -7.71007 -7.60284 -7.08914 -4.12103 -3.76652 -2.42647 -0.01726 0.05466 1.96786 2.37077 2.84044 3.27346 3.47257 3.74504 3.89080 4.19124 4.21806 4.62223 4.77060 4.99440 5.11668 5.15381 5.23007 5.24709 5.32061 5.41902 5.46242 5.58196 5.64240 5.85341 5.89737 6.05313 6.10421 6.20204 6.38625 6.50261 6.64131 6.85163 6.95634 7.05038 7.39597 8.02432 10.48104 10.85049 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.022059 B = 0.002595 C = 0.002489 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1269.043132 B =10786.441231 C =11248.415636 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.495 3.505 3 O -0.698 6.698 4 C -0.157 4.157 5 C -0.108 4.108 6 C 0.126 3.874 7 N -0.607 5.607 8 C 0.708 3.292 9 O -0.572 6.572 10 N -0.682 5.682 11 C 0.237 3.763 12 C -0.105 4.105 13 C -0.042 4.042 14 C -0.132 4.132 15 C 0.393 3.607 16 F -0.018 7.018 17 F -0.180 7.180 18 F -0.126 7.126 19 F -0.228 7.228 20 F -0.234 7.234 21 C -0.158 4.158 22 C 0.105 3.895 23 C -0.108 4.108 24 H 0.066 0.934 25 H 0.084 0.916 26 H 0.059 0.941 27 H 0.068 0.932 28 H 0.091 0.909 29 H 0.417 0.583 30 H 0.175 0.825 31 H 0.181 0.819 32 H 0.178 0.822 33 H 0.179 0.821 34 H 0.076 0.924 35 H 0.068 0.932 36 H 0.060 0.940 37 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.314 -15.177 -10.860 21.323 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 -0.613 6.613 2 C 0.331 3.669 3 O -0.615 6.615 4 C -0.178 4.178 5 C -0.146 4.146 6 C 0.004 3.996 7 N -0.342 5.342 8 C 0.411 3.589 9 O -0.449 6.449 10 N -0.332 5.332 11 C 0.138 3.862 12 C -0.125 4.125 13 C -0.060 4.060 14 C -0.151 4.151 15 C 0.385 3.615 16 F -0.017 7.017 17 F -0.178 7.178 18 F -0.125 7.125 19 F -0.225 7.225 20 F -0.232 7.232 21 C -0.179 4.179 22 C -0.018 4.018 23 C -0.146 4.146 24 H 0.084 0.916 25 H 0.103 0.897 26 H 0.078 0.922 27 H 0.086 0.914 28 H 0.110 0.890 29 H 0.258 0.742 30 H 0.192 0.808 31 H 0.198 0.802 32 H 0.195 0.805 33 H 0.196 0.804 34 H 0.094 0.906 35 H 0.086 0.914 36 H 0.079 0.921 37 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges 9.500 -15.401 -10.996 21.174 hybrid contribution 2.071 -0.154 0.230 2.089 sum 11.571 -15.555 -10.765 22.175 Atomic orbital electron populations 1.90627 1.17992 1.90383 1.62274 1.18142 0.86263 0.86129 0.76411 1.90619 1.74005 1.34409 1.62438 1.22257 0.95737 1.01545 0.98214 1.21676 0.99059 0.92390 1.01504 1.21833 0.80067 0.99358 0.98326 1.47494 1.17850 1.33715 1.35136 1.15692 0.80441 0.82554 0.80250 1.90941 1.57056 1.31109 1.65815 1.42982 1.20502 1.41019 1.28683 1.16885 0.87495 0.94120 0.87711 1.21895 1.02449 0.97218 0.90940 1.21266 0.90144 0.96479 0.98107 1.21795 0.88022 1.03700 1.01593 1.26067 0.38723 1.00759 0.95993 1.99966 1.13454 1.88868 1.99456 1.99918 1.31194 1.87135 1.99562 1.99954 1.98054 1.93108 1.21366 1.99926 1.94981 1.85782 1.41814 1.99925 1.95328 1.56057 1.71845 1.21225 0.95601 1.02618 0.98425 1.21962 0.92502 0.88392 0.98922 1.21648 0.96928 0.94304 1.01704 0.91588 0.89744 0.92197 0.91372 0.89019 0.74202 0.80767 0.80179 0.80499 0.80415 0.90615 0.91372 0.92073 0.89772 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 444. 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 -0.70 -23.49 17.04 -20.23 -0.34 -23.83 16 2 C 0.50 15.04 7.55 36.00 0.27 15.32 16 3 O -0.70 -23.37 17.05 -20.22 -0.34 -23.72 16 4 C -0.16 -3.38 2.61 -91.73 -0.24 -3.62 16 5 C -0.11 -2.01 4.98 -26.61 -0.13 -2.14 16 6 C 0.13 1.78 6.42 -3.71 -0.02 1.76 16 7 N -0.61 -7.74 2.97 -178.50 -0.53 -8.27 16 8 C 0.71 8.43 8.01 -86.92 -0.70 7.73 16 9 O -0.57 -7.98 13.56 5.29 0.07 -7.91 16 10 N -0.68 -5.77 5.25 -14.22 -0.07 -5.85 16 11 C 0.24 1.80 6.26 -83.69 -0.52 1.28 16 12 C -0.10 -0.69 8.65 -39.40 -0.34 -1.03 16 13 C -0.04 -0.17 10.04 -39.61 -0.40 -0.57 16 14 C -0.13 -0.82 8.62 -39.55 -0.34 -1.16 16 15 C 0.39 3.61 4.82 -39.61 -0.19 3.42 16 16 F -0.02 -0.29 16.66 2.25 0.04 -0.25 16 17 F -0.18 -2.63 15.31 2.25 0.03 -2.60 16 18 F -0.13 -1.76 15.30 2.25 0.03 -1.73 16 19 F -0.23 -3.29 15.31 2.25 0.03 -3.26 16 20 F -0.23 -3.59 15.32 2.25 0.03 -3.55 16 21 C -0.16 -1.22 8.53 -39.39 -0.34 -1.56 16 22 C 0.10 1.24 6.43 -3.71 -0.02 1.21 16 23 C -0.11 -1.87 4.98 -26.61 -0.13 -2.00 16 24 H 0.07 1.35 8.14 -51.93 -0.42 0.92 16 25 H 0.08 1.67 7.81 -51.93 -0.41 1.26 16 26 H 0.06 1.18 8.14 -51.93 -0.42 0.76 16 27 H 0.07 0.88 8.14 -51.93 -0.42 0.46 16 28 H 0.09 1.27 7.03 -51.93 -0.37 0.90 16 29 H 0.42 2.63 6.29 -40.82 -0.26 2.38 16 30 H 0.18 1.32 6.49 -52.49 -0.34 0.98 16 31 H 0.18 0.12 8.06 -52.49 -0.42 -0.30 16 32 H 0.18 0.93 7.39 -52.49 -0.39 0.54 16 33 H 0.18 1.25 7.39 -52.49 -0.39 0.86 16 34 H 0.08 0.82 8.14 -51.93 -0.42 0.40 16 35 H 0.07 0.56 5.58 -51.93 -0.29 0.27 16 36 H 0.06 1.12 8.14 -51.93 -0.42 0.70 16 37 H 0.08 1.55 7.81 -51.93 -0.41 1.14 16 LS Contribution 326.22 15.07 4.92 4.92 Total: -1.00 -41.55 326.22 -4.61 -46.16 By element: Atomic # 1 Polarization: 16.64 SS G_CDS: -5.38 Total: 11.27 kcal Atomic # 6 Polarization: 21.73 SS G_CDS: -3.11 Total: 18.62 kcal Atomic # 7 Polarization: -13.52 SS G_CDS: -0.61 Total: -14.12 kcal Atomic # 8 Polarization: -54.84 SS G_CDS: -0.62 Total: -55.46 kcal Atomic # 9 Polarization: -11.56 SS G_CDS: 0.18 Total: -11.39 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -41.55 -4.61 -46.16 kcal The number of atoms in the molecule is 37 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. REAL300013493679.mol2 38 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 301.109 kcal (2) G-P(sol) polarization free energy of solvation -41.549 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 259.559 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.615 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.164 kcal (6) G-S(sol) free energy of system = (1) + (5) 254.944 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.43 seconds