Wall clock time and date at job start Tue Jan 14 2020 11:59:07 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53001 * 109.47219 * 29.99449 * 4 2 1 6 6 C 1.53003 * 109.47395 * 180.02562 * 5 4 2 7 7 C 1.53000 * 109.46752 * 300.00470 * 6 5 4 8 8 N 1.46503 * 109.47142 * 299.99580 * 7 6 5 9 9 C 1.39668 * 120.00097 * 205.00307 * 8 7 6 10 10 C 1.38891 * 120.07805 * 0.27852 * 9 8 7 11 11 C 1.38126 * 119.92990 * 179.97438 * 10 9 8 12 12 C 1.38258 * 120.07143 * 359.97438 * 11 10 9 13 13 C 1.38306 * 120.15487 * 0.02562 * 12 11 10 14 Xx 1.80992 * 119.96522 * 179.97438 * 13 12 11 15 14 F 9.60545 * 103.75062 * 272.61682 * 4 1 2 16 15 F 1.60996 * 90.00406 * 315.00433 * 14 13 12 17 16 F 1.61004 * 89.99987 * 135.00419 * 14 13 12 18 17 F 1.61003 * 89.99870 * 45.00468 * 14 13 12 19 18 F 1.61000 * 90.00464 * 225.00489 * 14 13 12 20 19 C 1.38089 * 120.06934 * 359.70337 * 13 12 11 21 20 C 1.52994 * 109.47601 * 59.99912 * 7 6 5 22 21 C 1.52999 * 109.47505 * 149.99956 * 4 2 1 23 22 H 1.09005 * 109.47091 * 269.99803 * 4 2 1 24 23 H 1.08998 * 109.47297 * 300.00853 * 5 4 2 25 24 H 1.09003 * 109.46523 * 60.00640 * 5 4 2 26 25 H 1.09002 * 109.46875 * 59.99842 * 6 5 4 27 26 H 1.08994 * 109.47230 * 180.02562 * 6 5 4 28 27 H 1.09003 * 109.46689 * 179.97438 * 7 6 5 29 28 H 0.97000 * 119.99832 * 25.00232 * 8 7 6 30 29 H 1.08008 * 120.03375 * 359.95777 * 10 9 8 31 30 H 1.08001 * 119.96197 * 179.97438 * 11 10 9 32 31 H 1.08009 * 119.92302 * 179.97438 * 12 11 10 33 32 H 1.08000 * 120.03236 * 179.97438 * 20 13 12 34 33 H 1.09005 * 109.47008 * 60.00018 * 21 7 6 35 34 H 1.08998 * 109.47344 * 179.97438 * 21 7 6 36 35 H 1.09002 * 109.46815 * 299.99480 * 22 4 2 37 36 H 1.08994 * 109.47143 * 59.99836 * 22 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.1460 -2.3748 -0.7100 6 6 1.9108 -3.6999 -0.7032 7 6 3.2479 -3.5206 -1.4250 8 7 3.0041 -3.1046 -2.8084 9 6 3.9559 -3.3701 -3.7955 10 6 5.1314 -4.0336 -3.4685 11 6 6.0703 -4.2951 -4.4473 12 6 5.8407 -3.8976 -5.7514 13 6 4.6713 -3.2366 -6.0806 14 9 4.1121 -2.2531 -9.3099 15 9 5.8837 -2.1599 -7.8802 16 9 2.8688 -3.2760 -7.6985 17 9 4.8771 -4.1560 -8.3123 18 9 3.8755 -1.2799 -7.2665 19 6 3.7260 -2.9770 -5.1080 20 6 4.0747 -2.4509 -0.7089 21 6 3.3097 -1.1254 -0.7160 22 1 2.1545 -1.6148 1.0353 23 1 0.1936 -2.5027 -0.1956 24 1 0.9644 -2.0650 -1.7391 25 1 2.0922 -4.0094 0.3261 26 1 1.3220 -4.4619 -1.2137 27 1 3.7930 -4.4646 -1.4197 28 1 2.1818 -2.6447 -3.0387 29 1 5.3113 -4.3446 -2.4499 30 1 6.9848 -4.8107 -4.1935 31 1 6.5767 -4.1029 -6.5148 32 1 2.8132 -2.4605 -5.3657 33 1 4.2561 -2.7605 0.3204 34 1 5.0274 -2.3236 -1.2228 35 1 3.1279 -0.8157 -1.7451 36 1 3.8987 -0.3633 -0.2058 RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300014426675.mol2 37 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 11:59:07 Heat of formation + Delta-G solvation = 258.041629 kcal Electronic energy + Delta-G solvation = -28823.595212 eV Core-core repulsion = 23702.788073 eV Total energy + Delta-G solvation = -5120.807139 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 312.112 amu Computer time = 14.24 seconds Orbital eigenvalues (eV) -43.20503 -43.14541 -42.59355 -42.32495 -42.25243 -40.67979 -38.90344 -36.83044 -34.43009 -32.35614 -31.77919 -30.57167 -30.21883 -28.51222 -23.72210 -23.11248 -22.16814 -21.96636 -19.21297 -18.08381 -17.65618 -17.02563 -16.01965 -15.38159 -14.89825 -14.72678 -14.60383 -14.08659 -14.04000 -13.86635 -13.66126 -13.58983 -13.34830 -13.08485 -13.05438 -12.96797 -12.90479 -12.71425 -12.54510 -12.41120 -12.23897 -12.12691 -12.04948 -12.03455 -11.85410 -11.70137 -11.47304 -11.20312 -11.11563 -10.79337 -10.78017 -10.38599 -9.97095 -9.82599 -9.73137 -9.64903 -8.12639 -7.64541 -7.54050 -7.01728 -3.89723 -3.52028 -2.12523 0.23757 0.56552 2.78684 2.83354 3.79684 4.02982 4.19491 4.36849 4.46809 4.65139 4.85114 4.94278 4.95390 5.21929 5.30407 5.45099 5.45912 5.53938 5.57852 5.69348 5.70938 5.73878 5.80105 5.89930 6.19384 6.21834 6.40641 6.50429 6.67890 6.74736 6.97252 7.07486 7.12550 7.18392 10.54902 10.91861 Molecular weight = 312.11amu Principal moments of inertia in cm(-1) A = 0.018066 B = 0.003951 C = 0.003612 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1549.485299 B = 7085.621890 C = 7750.500827 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.492 3.508 3 O -0.698 6.698 4 C -0.156 4.156 5 C -0.094 4.094 6 C -0.128 4.128 7 C 0.148 3.852 8 N -0.708 5.708 9 C 0.284 3.716 10 C -0.190 4.190 11 C -0.014 4.014 12 C -0.184 4.184 13 C 0.431 3.569 14 F -0.029 7.029 15 F -0.239 7.239 16 F -0.229 7.229 17 F -0.131 7.131 18 F -0.173 7.173 19 C -0.212 4.212 20 C -0.138 4.138 21 C -0.091 4.091 22 H 0.063 0.937 23 H 0.072 0.928 24 H 0.050 0.950 25 H 0.079 0.921 26 H 0.065 0.935 27 H 0.082 0.918 28 H 0.414 0.586 29 H 0.160 0.840 30 H 0.173 0.827 31 H 0.170 0.830 32 H 0.175 0.825 33 H 0.073 0.927 34 H 0.061 0.939 35 H 0.054 0.946 36 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.178 -17.975 -5.799 23.030 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 -0.616 6.616 2 C 0.328 3.672 3 O -0.615 6.615 4 C -0.177 4.177 5 C -0.132 4.132 6 C -0.166 4.166 7 C 0.044 3.956 8 N -0.333 5.333 9 C 0.174 3.826 10 C -0.213 4.213 11 C -0.032 4.032 12 C -0.205 4.205 13 C 0.423 3.577 14 F -0.028 7.028 15 F -0.237 7.237 16 F -0.226 7.226 17 F -0.130 7.130 18 F -0.171 7.171 19 C -0.235 4.235 20 C -0.176 4.176 21 C -0.128 4.128 22 H 0.082 0.918 23 H 0.091 0.909 24 H 0.069 0.931 25 H 0.098 0.902 26 H 0.084 0.916 27 H 0.100 0.900 28 H 0.252 0.748 29 H 0.177 0.823 30 H 0.191 0.809 31 H 0.187 0.813 32 H 0.192 0.808 33 H 0.091 0.909 34 H 0.080 0.920 35 H 0.072 0.928 36 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges 12.947 -17.666 -5.514 22.586 hybrid contribution -0.469 0.422 -1.417 1.551 sum 12.478 -17.245 -6.931 22.386 Atomic orbital electron populations 1.90619 1.18083 1.90498 1.62439 1.18218 0.86248 0.86322 0.76419 1.90623 1.74036 1.34533 1.62277 1.22262 0.96063 1.01033 0.98305 1.21257 0.99041 0.92448 1.00469 1.21917 0.94687 0.99350 1.00622 1.21269 0.97940 0.97166 0.79204 1.45363 1.20160 1.61658 1.06151 1.17308 0.89902 0.90980 0.84440 1.21278 0.93463 1.04221 1.02304 1.20991 0.99500 0.96282 0.86435 1.21478 0.96972 1.04314 0.97727 1.26108 0.94199 0.96070 0.41308 1.99964 1.99460 1.93462 1.09957 1.99926 1.77198 1.53037 1.93523 1.99927 1.40297 1.89732 1.92677 1.99954 1.24538 1.90348 1.98138 1.99917 1.99370 1.90282 1.27548 1.20855 1.04546 1.10690 0.87437 1.22142 0.98263 0.96860 1.00339 1.21199 0.96046 0.94843 1.00756 0.91846 0.90915 0.93125 0.90224 0.91624 0.89982 0.74760 0.82254 0.80941 0.81295 0.80781 0.90886 0.92036 0.92768 0.91371 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 337. 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 -24.12 17.07 -20.23 -0.35 -24.46 16 2 C 0.49 15.38 7.55 36.00 0.27 15.65 16 3 O -0.70 -24.24 17.08 -20.23 -0.35 -24.58 16 4 C -0.16 -3.43 2.65 -91.77 -0.24 -3.68 16 5 C -0.09 -1.69 4.63 -26.73 -0.12 -1.82 16 6 C -0.13 -1.50 5.61 -26.73 -0.15 -1.65 16 7 C 0.15 1.45 2.48 -67.93 -0.17 1.28 16 8 N -0.71 -7.24 4.40 -52.17 -0.23 -7.47 16 9 C 0.28 2.53 6.64 -83.79 -0.56 1.98 16 10 C -0.19 -1.13 8.86 -39.38 -0.35 -1.48 16 11 C -0.01 -0.06 10.04 -39.62 -0.40 -0.46 16 12 C -0.18 -1.44 8.62 -39.55 -0.34 -1.79 16 13 C 0.43 5.02 4.82 -39.61 -0.19 4.83 16 14 F -0.03 -0.54 16.68 2.25 0.04 -0.50 16 15 F -0.24 -4.15 15.31 2.25 0.03 -4.11 16 16 F -0.23 -4.08 15.30 2.25 0.03 -4.05 16 17 F -0.13 -2.06 15.32 2.25 0.03 -2.03 16 18 F -0.17 -3.22 15.31 2.25 0.03 -3.19 16 19 C -0.21 -2.29 8.47 -39.38 -0.33 -2.63 16 20 C -0.14 -1.64 5.56 -26.71 -0.15 -1.79 16 21 C -0.09 -1.68 4.65 -26.71 -0.12 -1.80 16 22 H 0.06 1.34 8.14 -51.93 -0.42 0.91 16 23 H 0.07 1.44 7.85 -51.93 -0.41 1.04 16 24 H 0.05 0.92 6.51 -51.93 -0.34 0.58 16 25 H 0.08 0.86 8.14 -51.93 -0.42 0.44 16 26 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 27 H 0.08 0.54 6.47 -51.93 -0.34 0.21 16 28 H 0.41 4.79 6.88 -40.82 -0.28 4.51 16 29 H 0.16 0.63 6.14 -52.48 -0.32 0.30 16 30 H 0.17 0.12 8.06 -52.49 -0.42 -0.30 16 31 H 0.17 1.19 7.39 -52.48 -0.39 0.80 16 32 H 0.18 2.04 7.39 -52.49 -0.39 1.66 16 33 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 34 H 0.06 0.63 7.75 -51.93 -0.40 0.23 16 35 H 0.05 1.06 7.61 -51.93 -0.39 0.66 16 36 H 0.07 1.41 7.85 -51.93 -0.41 1.00 16 LS Contribution 309.50 15.07 4.66 4.66 Total: -1.00 -41.70 309.50 -4.71 -46.41 By element: Atomic # 1 Polarization: 18.44 SS G_CDS: -5.78 Total: 12.66 kcal Atomic # 6 Polarization: 9.52 SS G_CDS: -2.85 Total: 6.66 kcal Atomic # 7 Polarization: -7.24 SS G_CDS: -0.23 Total: -7.47 kcal Atomic # 8 Polarization: -48.36 SS G_CDS: -0.69 Total: -49.05 kcal Atomic # 9 Polarization: -14.06 SS G_CDS: 0.18 Total: -13.88 kcal Total LS contribution 4.66 Total: 4.66 kcal Total: -41.70 -4.71 -46.41 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. REAL300014426675.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 304.452 kcal (2) G-P(sol) polarization free energy of solvation -41.695 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 262.757 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.715 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.410 kcal (6) G-S(sol) free energy of system = (1) + (5) 258.042 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.24 seconds