Wall clock time and date at job start Tue Jan 14 2020 13:38:50 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 1.21916 * 1 3 3 O 1.21926 * 119.99610 * 2 1 4 4 C 1.50695 * 120.00444 * 179.72822 * 2 1 3 5 5 H 1.08994 * 112.85246 * 279.66550 * 4 2 1 6 6 C 1.53783 * 113.61532 * 50.86203 * 4 2 1 7 7 C 1.53778 * 87.08346 * 139.98301 * 6 4 2 8 8 H 1.08998 * 113.61759 * 89.11944 * 7 6 4 9 9 N 1.46501 * 113.61166 * 219.93545 * 7 6 4 10 10 C 1.34779 * 119.99772 * 204.99361 * 9 7 6 11 11 O 1.21583 * 120.00218 * 0.02562 * 10 9 7 12 12 N 1.34776 * 119.99850 * 180.02562 * 10 9 7 13 13 C 1.39942 * 120.00263 * 175.37144 * 12 10 9 14 14 C 1.38852 * 120.06815 * 35.34320 * 13 12 10 15 15 C 1.38134 * 119.92989 * 179.97438 * 14 13 12 16 16 C 1.38256 * 120.07222 * 0.02562 * 15 14 13 17 17 C 1.38310 * 120.13833 * 0.02562 * 16 15 14 18 Xx 1.80992 * 119.96387 * 179.97438 * 17 16 15 19 18 F 8.83834 * 153.26518 * 293.51521 * 9 1 2 20 19 F 1.61002 * 90.00015 * 314.99740 * 18 17 16 21 20 F 1.60994 * 90.00181 * 134.99721 * 18 17 16 22 21 F 1.60998 * 90.00457 * 44.99807 * 18 17 16 23 22 F 1.61005 * 89.99920 * 224.99573 * 18 17 16 24 23 C 1.38090 * 120.06832 * 359.69614 * 17 16 15 25 24 C 1.53780 * 113.61741 * 148.46731 * 4 2 1 26 25 H 1.08999 * 113.61423 * 254.53564 * 6 4 2 27 26 H 1.09003 * 113.61242 * 25.43029 * 6 4 2 28 27 H 0.97000 * 120.00210 * 25.00111 * 9 7 6 29 28 H 0.97001 * 120.00467 * 355.36677 * 12 10 9 30 29 H 1.08001 * 120.03458 * 359.95049 * 14 13 12 31 30 H 1.07999 * 119.96052 * 179.97438 * 15 14 13 32 31 H 1.07997 * 119.93278 * 179.97438 * 16 15 14 33 32 H 1.08003 * 120.03658 * 180.02562 * 24 17 16 34 33 H 1.09008 * 113.57528 * 334.56587 * 25 4 2 35 34 H 1.09000 * 113.70206 * 105.51590 * 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0560 0.0000 4 6 1.9727 -1.3050 0.0062 5 1 2.0384 -1.7512 0.9984 6 6 1.5106 -2.2884 -1.0821 7 6 2.9939 -2.6411 -1.2826 8 1 3.3401 -3.4529 -0.6430 9 7 3.3688 -2.8240 -2.6870 10 6 4.4271 -3.5949 -3.0070 11 8 5.0702 -4.1389 -2.1303 12 7 4.7723 -3.7628 -4.2989 13 6 5.9266 -4.4828 -4.6269 14 6 6.3049 -5.5774 -3.8610 15 6 7.4446 -6.2863 -4.1876 16 6 8.2086 -5.9068 -5.2756 17 6 7.8350 -4.8162 -6.0399 18 9 9.7305 -3.8860 -8.7300 19 9 10.1747 -4.4984 -6.5810 20 9 7.5036 -4.1477 -8.3445 21 9 8.9416 -5.8621 -7.9240 22 9 8.7366 -2.7839 -7.0015 23 6 6.6937 -4.1069 -5.7220 24 6 3.3208 -1.2414 -0.7310 25 1 0.9132 -3.1153 -0.6981 26 1 1.0567 -1.8022 -1.9456 27 1 2.8556 -2.3902 -3.3865 28 1 4.2207 -3.3846 -5.0015 29 1 5.7090 -5.8739 -3.0105 30 1 7.7395 -7.1375 -3.5919 31 1 9.0994 -6.4624 -5.5286 32 1 6.4023 -3.2556 -6.3195 33 1 3.3621 -0.4683 -1.4984 34 1 4.1838 -1.2251 -0.0654 RHF calculation, no. of doubly occupied orbitals= 62 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 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 REAL300013493711.mol2 35 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 13:38:50 Heat of formation + Delta-G solvation = 272.703230 kcal Electronic energy + Delta-G solvation = -29389.843974 eV Core-core repulsion = 23912.875985 eV Total energy + Delta-G solvation = -5476.967989 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 10.94 seconds Orbital eigenvalues (eV) -43.47506 -43.42787 -42.80161 -42.63258 -42.45539 -41.49193 -39.85481 -38.54107 -36.22976 -35.43465 -33.47196 -32.24070 -31.96181 -30.34734 -25.44089 -25.07914 -23.70680 -23.43024 -21.26653 -20.09770 -19.16393 -17.96748 -17.64503 -17.20756 -16.44205 -15.73138 -15.53769 -15.02052 -14.88536 -14.66477 -14.38753 -14.26883 -14.10862 -13.85987 -13.40741 -13.36629 -13.30075 -13.24228 -13.10218 -12.96328 -12.86736 -12.60907 -12.50372 -12.46843 -12.28218 -12.08511 -11.96328 -11.84224 -11.42091 -11.29688 -11.01666 -10.85774 -10.67287 -10.31120 -10.17568 -9.98272 -9.90361 -9.34668 -8.93305 -7.67915 -7.56656 -7.04976 -4.13112 -3.77303 -2.45019 -0.04964 0.00620 1.93055 2.33681 2.78439 3.40458 3.60114 3.73647 3.88539 4.16050 4.23688 4.60906 4.91850 4.98420 5.09245 5.17791 5.20210 5.26282 5.38571 5.56679 5.64583 5.81367 5.92583 6.12192 6.27374 6.29913 6.42791 6.53746 6.70688 6.85634 7.13835 7.49889 8.03890 10.51233 10.90781 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.023862 B = 0.002522 C = 0.002406 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1173.115400 B =11101.119306 C =11635.897722 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.501 3.499 3 O -0.696 6.696 4 C -0.174 4.174 5 H 0.086 0.914 6 C -0.115 4.115 7 C 0.127 3.873 8 H 0.115 0.885 9 N -0.713 5.713 10 C 0.705 3.295 11 O -0.570 6.570 12 N -0.682 5.682 13 C 0.232 3.768 14 C -0.103 4.103 15 C -0.046 4.046 16 C -0.129 4.129 17 C 0.390 3.610 18 F -0.017 7.017 19 F -0.217 7.217 20 F -0.246 7.246 21 F -0.188 7.188 22 F -0.118 7.118 23 C -0.156 4.156 24 C -0.121 4.121 25 H 0.068 0.932 26 H 0.081 0.919 27 H 0.402 0.598 28 H 0.418 0.582 29 H 0.181 0.819 30 H 0.181 0.819 31 H 0.178 0.822 32 H 0.179 0.821 33 H 0.083 0.917 34 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.074 -19.221 -11.833 26.084 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 -0.615 6.615 2 C 0.336 3.664 3 O -0.612 6.612 4 C -0.195 4.195 5 H 0.104 0.896 6 C -0.154 4.154 7 C 0.023 3.977 8 H 0.133 0.867 9 N -0.365 5.365 10 C 0.406 3.594 11 O -0.446 6.446 12 N -0.329 5.329 13 C 0.133 3.867 14 C -0.123 4.123 15 C -0.064 4.064 16 C -0.148 4.148 17 C 0.382 3.618 18 F -0.017 7.017 19 F -0.214 7.214 20 F -0.244 7.244 21 F -0.187 7.187 22 F -0.117 7.117 23 C -0.177 4.177 24 C -0.160 4.160 25 H 0.087 0.913 26 H 0.100 0.900 27 H 0.236 0.764 28 H 0.255 0.745 29 H 0.198 0.802 30 H 0.198 0.802 31 H 0.195 0.805 32 H 0.197 0.803 33 H 0.102 0.898 34 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 13.312 -19.273 -10.921 25.844 hybrid contribution 0.419 0.639 -1.883 2.032 sum 13.731 -18.634 -12.804 26.452 Atomic orbital electron populations 1.90625 1.17982 1.90456 1.62451 1.17983 0.86090 0.85910 0.76368 1.90630 1.74101 1.34221 1.62230 1.23494 0.96787 1.02076 0.97190 0.89574 1.23053 0.93270 0.98973 1.00084 1.23039 0.96808 0.98970 0.78885 0.86742 1.45430 1.30254 1.50346 1.10443 1.15933 0.81853 0.80235 0.81397 1.90926 1.54534 1.52614 1.46557 1.42773 1.24475 1.57166 1.08528 1.16897 0.86896 0.90676 0.92217 1.22072 0.97915 0.91759 1.00540 1.21310 0.92538 1.00255 0.92300 1.21832 1.04560 0.94369 0.94003 1.26131 0.81906 0.95163 0.58577 1.99966 1.77434 1.46282 1.77983 1.99928 1.64967 1.59345 1.97197 1.99924 1.68038 1.80848 1.75555 1.99915 1.83793 1.53116 1.81826 1.99955 1.38918 1.96898 1.75942 1.21312 0.91900 1.03868 1.00609 1.23198 0.98027 0.94841 0.99934 0.91344 0.89998 0.76375 0.74478 0.80224 0.80215 0.80511 0.80344 0.89797 0.91824 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 260. 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 -24.14 17.85 -20.22 -0.36 -24.50 16 2 C 0.50 15.71 7.46 36.00 0.27 15.98 16 3 O -0.70 -24.08 17.46 -20.23 -0.35 -24.43 16 4 C -0.17 -3.97 4.22 -90.96 -0.38 -4.36 16 5 H 0.09 1.84 8.14 -51.93 -0.42 1.42 16 6 C -0.12 -2.05 7.27 -25.92 -0.19 -2.24 16 7 C 0.13 1.89 4.24 -67.03 -0.28 1.60 16 8 H 0.11 1.67 7.46 -51.93 -0.39 1.28 16 9 N -0.71 -7.95 5.37 -57.79 -0.31 -8.26 16 10 C 0.71 7.37 8.41 -86.92 -0.73 6.64 16 11 O -0.57 -7.48 13.39 5.29 0.07 -7.41 16 12 N -0.68 -4.51 5.34 -14.22 -0.08 -4.58 16 13 C 0.23 1.50 6.29 -83.69 -0.53 0.97 16 14 C -0.10 -0.57 8.70 -39.39 -0.34 -0.91 16 15 C -0.05 -0.16 10.04 -39.61 -0.40 -0.55 16 16 C -0.13 -0.72 8.62 -39.55 -0.34 -1.06 16 17 C 0.39 3.39 4.82 -39.61 -0.19 3.20 16 18 F -0.02 -0.27 16.66 2.25 0.04 -0.24 16 19 F -0.22 -3.13 15.31 2.25 0.03 -3.09 16 20 F -0.25 -3.64 15.29 2.25 0.03 -3.60 16 21 F -0.19 -2.67 15.30 2.25 0.03 -2.63 16 22 F -0.12 -1.69 15.32 2.25 0.03 -1.65 16 23 C -0.16 -1.10 8.54 -39.40 -0.34 -1.44 16 24 C -0.12 -2.32 7.13 -25.83 -0.18 -2.51 16 25 H 0.07 1.11 8.14 -51.93 -0.42 0.69 16 26 H 0.08 1.50 8.07 -51.93 -0.42 1.08 16 27 H 0.40 3.56 8.75 -40.82 -0.36 3.20 16 28 H 0.42 1.54 8.84 -40.82 -0.36 1.18 16 29 H 0.18 1.13 6.24 -52.49 -0.33 0.81 16 30 H 0.18 -0.01 8.06 -52.49 -0.42 -0.44 16 31 H 0.18 0.84 7.39 -52.49 -0.39 0.46 16 32 H 0.18 1.17 7.39 -52.48 -0.39 0.78 16 33 H 0.08 1.73 8.01 -51.92 -0.42 1.31 16 34 H 0.06 1.17 8.14 -51.93 -0.42 0.75 16 LS Contribution 317.66 15.07 4.79 4.79 Total: -1.00 -43.34 317.66 -4.44 -47.77 By element: Atomic # 1 Polarization: 17.26 SS G_CDS: -4.73 Total: 12.52 kcal Atomic # 6 Polarization: 18.96 SS G_CDS: -3.64 Total: 15.32 kcal Atomic # 7 Polarization: -12.46 SS G_CDS: -0.39 Total: -12.85 kcal Atomic # 8 Polarization: -55.70 SS G_CDS: -0.64 Total: -56.35 kcal Atomic # 9 Polarization: -11.39 SS G_CDS: 0.18 Total: -11.21 kcal Total LS contribution 4.79 Total: 4.79 kcal Total: -43.34 -4.44 -47.77 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. REAL300013493711.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 320.478 kcal (2) G-P(sol) polarization free energy of solvation -43.335 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 277.143 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.440 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.775 kcal (6) G-S(sol) free energy of system = (1) + (5) 272.703 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.94 seconds