Wall clock time and date at job start Mon Jan 13 2020 17:53:17 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 C 1.53005 * 1 3 3 C 1.52998 * 109.47198 * 2 1 4 4 C 1.50695 * 109.47282 * 295.00530 * 3 2 1 5 5 O 1.21922 * 120.00447 * 359.97438 * 4 3 2 6 6 O 1.21927 * 119.99890 * 180.02562 * 4 3 2 7 7 C 1.52995 * 109.47058 * 120.00350 * 2 1 3 8 8 C 1.50705 * 109.47114 * 64.99855 * 7 2 1 9 9 O 1.21285 * 120.00000 * 0.02562 * 8 7 2 10 10 N 1.34775 * 119.99768 * 180.02562 * 8 7 2 11 11 C 1.39935 * 119.99764 * 175.36384 * 10 8 7 12 12 C 1.38841 * 120.07027 * 35.33465 * 11 10 8 13 13 C 1.38131 * 119.92948 * 180.02562 * 12 11 10 14 14 C 1.38260 * 120.07211 * 0.02562 * 13 12 11 15 15 C 1.38306 * 120.13815 * 0.02562 * 14 13 12 16 Xx 1.81001 * 119.96741 * 180.02562 * 15 14 13 17 16 F 8.96550 * 108.83861 * 205.34209 * 7 1 2 18 17 F 1.61003 * 89.99828 * 314.99984 * 16 15 14 19 18 F 1.60997 * 89.99985 * 134.99750 * 16 15 14 20 19 F 1.61006 * 89.99605 * 44.99913 * 16 15 14 21 20 F 1.60999 * 90.00208 * 225.00107 * 16 15 14 22 21 C 1.38094 * 120.06871 * 359.67858 * 15 14 13 23 22 H 1.09004 * 109.46755 * 299.99929 * 1 2 3 24 23 H 1.09000 * 109.47276 * 59.99531 * 1 2 3 25 24 H 1.08996 * 109.47511 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.46755 * 240.00071 * 2 1 3 27 26 H 1.09006 * 109.47016 * 55.00239 * 3 2 1 28 27 H 1.09001 * 109.47319 * 174.99957 * 3 2 1 29 28 H 1.09003 * 109.47336 * 184.99573 * 7 2 1 30 29 H 1.08996 * 109.47519 * 304.99930 * 7 2 1 31 30 H 0.96993 * 120.00099 * 355.35498 * 10 8 7 32 31 H 1.08007 * 120.03986 * 359.97438 * 12 11 10 33 32 H 1.07998 * 119.96959 * 179.97438 * 13 12 11 34 33 H 1.07991 * 119.93603 * 179.97438 * 14 13 12 35 34 H 1.08003 * 120.03526 * 179.97438 * 22 15 14 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 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 1.6413 2.1163 -1.2876 5 8 1.0083 1.4999 -2.1277 6 8 1.9525 3.2777 -1.4896 7 6 2.0400 -0.7213 1.2492 8 6 1.6413 -2.1734 1.1887 9 8 1.0116 -2.5904 0.2397 10 7 1.9844 -3.0086 2.1893 11 6 1.5322 -4.3328 2.1814 12 6 1.4030 -5.0166 0.9799 13 6 0.9559 -6.3236 0.9754 14 6 0.6367 -6.9507 2.1656 15 6 0.7633 -6.2719 3.3639 16 9 -0.0236 -7.8334 6.3029 17 9 -1.0010 -7.6753 4.2504 18 9 1.6905 -6.5200 5.5881 19 9 1.1464 -8.4087 4.4389 20 9 -0.4568 -5.7866 5.3996 21 6 1.2156 -4.9672 3.3756 22 1 -0.3633 0.5139 0.8900 23 1 -0.3634 0.5139 -0.8899 24 1 -0.3634 -1.0276 -0.0005 25 1 1.8933 -0.5139 -0.8900 26 1 1.6054 1.9815 0.8419 27 1 3.1264 1.4438 0.0896 28 1 3.1264 -0.6445 1.2951 29 1 1.6055 -0.2619 2.1369 30 1 2.5448 -2.6918 2.9148 31 1 1.6510 -4.5270 0.0497 32 1 0.8548 -6.8560 0.0412 33 1 0.2870 -7.9724 2.1594 34 1 1.3139 -4.4375 4.3117 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. 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 REAL300000674695.mol2 35 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 17:53:17 Heat of formation + Delta-G solvation = 231.345110 kcal Electronic energy + Delta-G solvation = -28121.021353 eV Core-core repulsion = 22835.911993 eV Total energy + Delta-G solvation = -5285.109360 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 314.095 amu Computer time = 6.76 seconds Orbital eigenvalues (eV) -43.47442 -43.43205 -42.83965 -42.57740 -42.54319 -41.42805 -39.52195 -37.37722 -35.62230 -34.50885 -32.12830 -31.96403 -30.90689 -27.94460 -26.56584 -23.71417 -23.67372 -21.15685 -19.89387 -18.37890 -17.81005 -17.23327 -17.01785 -16.34835 -15.46289 -15.09610 -14.87298 -14.40589 -14.27754 -14.12573 -14.04189 -13.87177 -13.84357 -13.40721 -13.35669 -13.13072 -13.06841 -12.98669 -12.92655 -12.81013 -12.51130 -12.40227 -12.31452 -12.13039 -11.97364 -11.84604 -11.41666 -11.29143 -11.14948 -10.99291 -10.59123 -10.34318 -10.19177 -10.01229 -9.95362 -9.75641 -9.19942 -7.56484 -7.44389 -6.99984 -4.15209 -3.79283 -2.45320 -0.05305 -0.00056 2.08852 2.26213 2.58663 3.42329 3.72443 3.84924 4.08595 4.17295 4.53232 4.65736 4.97757 5.09866 5.18410 5.20419 5.24765 5.40322 5.49797 5.66182 5.81868 6.02636 6.21668 6.33386 6.55142 6.68320 6.78423 6.91165 7.01274 7.17209 7.38878 7.66194 10.60872 10.98116 Molecular weight = 314.10amu Principal moments of inertia in cm(-1) A = 0.030528 B = 0.002798 C = 0.002717 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 916.973466 B =10003.940352 C =10302.101735 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.052 4.052 3 C -0.182 4.182 4 C 0.491 3.509 5 O -0.690 6.690 6 O -0.708 6.708 7 C -0.136 4.136 8 C 0.519 3.481 9 O -0.493 6.493 10 N -0.675 5.675 11 C 0.211 3.789 12 C -0.107 4.107 13 C -0.043 4.043 14 C -0.130 4.130 15 C 0.389 3.611 16 F -0.018 7.018 17 F -0.179 7.179 18 F -0.129 7.129 19 F -0.230 7.230 20 F -0.231 7.231 21 C -0.154 4.154 22 H 0.030 0.970 23 H 0.087 0.913 24 H 0.052 0.948 25 H 0.079 0.921 26 H 0.057 0.943 27 H 0.056 0.944 28 H 0.098 0.902 29 H 0.098 0.902 30 H 0.421 0.579 31 H 0.180 0.820 32 H 0.181 0.819 33 H 0.178 0.822 34 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.977 -21.344 11.776 24.558 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 -0.208 4.208 2 C -0.071 4.071 3 C -0.221 4.221 4 C 0.327 3.673 5 O -0.606 6.606 6 O -0.625 6.625 7 C -0.175 4.175 8 C 0.309 3.691 9 O -0.364 6.364 10 N -0.322 5.322 11 C 0.114 3.886 12 C -0.127 4.127 13 C -0.062 4.062 14 C -0.149 4.149 15 C 0.381 3.619 16 F -0.018 7.018 17 F -0.177 7.177 18 F -0.128 7.128 19 F -0.227 7.227 20 F -0.228 7.228 21 C -0.174 4.174 22 H 0.049 0.951 23 H 0.106 0.894 24 H 0.071 0.929 25 H 0.098 0.902 26 H 0.076 0.924 27 H 0.075 0.925 28 H 0.116 0.884 29 H 0.116 0.884 30 H 0.259 0.741 31 H 0.197 0.803 32 H 0.198 0.802 33 H 0.195 0.805 34 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges 2.415 -21.310 10.686 23.961 hybrid contribution 0.120 -0.594 2.277 2.357 sum 2.535 -21.904 12.963 25.578 Atomic orbital electron populations 1.22003 0.94866 1.01272 1.02656 1.20609 0.96968 0.95390 0.94125 1.22700 0.99984 0.95097 1.04356 1.18204 0.79116 0.85241 0.84774 1.90580 1.49892 1.70645 1.49482 1.90629 1.66124 1.22606 1.83121 1.22052 1.03218 0.88627 1.03643 1.21613 0.77913 0.88854 0.80713 1.90717 1.37042 1.77010 1.31663 1.44030 1.52041 1.07651 1.28494 1.17311 0.96341 0.85666 0.89249 1.22063 0.97599 0.93526 0.99520 1.21341 0.96323 0.93934 0.94564 1.21831 1.03100 1.04899 0.85082 1.26167 1.02368 0.83356 0.49978 1.99966 1.92173 1.95202 1.14441 1.99918 1.90531 1.95772 1.31480 1.99954 1.79066 1.42331 1.91419 1.99926 1.96527 1.44881 1.81397 1.99926 1.41785 1.84778 1.96286 1.21354 1.03673 0.91349 1.01066 0.95069 0.89436 0.92875 0.90220 0.92416 0.92521 0.88405 0.88408 0.74121 0.80329 0.80175 0.80492 0.80390 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 153. 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 -0.15 -3.02 8.67 37.16 0.32 -2.70 16 2 C -0.05 -0.99 1.68 -90.62 -0.15 -1.14 16 3 C -0.18 -4.19 5.25 -27.89 -0.15 -4.33 16 4 C 0.49 15.60 7.77 36.00 0.28 15.88 16 5 O -0.69 -23.38 14.86 -20.23 -0.30 -23.68 16 6 O -0.71 -25.31 18.00 -20.23 -0.36 -25.67 16 7 C -0.14 -1.61 5.18 -27.88 -0.14 -1.76 16 8 C 0.52 5.59 7.39 -10.98 -0.08 5.51 16 9 O -0.49 -6.92 11.42 5.55 0.06 -6.85 16 10 N -0.68 -4.51 5.34 -9.86 -0.05 -4.56 16 11 C 0.21 1.44 6.29 -83.69 -0.53 0.91 16 12 C -0.11 -0.67 8.70 -39.40 -0.34 -1.02 16 13 C -0.04 -0.18 10.04 -39.61 -0.40 -0.58 16 14 C -0.13 -0.80 8.62 -39.55 -0.34 -1.14 16 15 C 0.39 3.48 4.82 -39.61 -0.19 3.29 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 -1.74 15.29 2.25 0.03 -1.71 16 19 F -0.23 -3.28 15.30 2.25 0.03 -3.24 16 20 F -0.23 -3.51 15.33 2.25 0.03 -3.47 16 21 C -0.15 -1.10 8.54 -39.39 -0.34 -1.44 16 22 H 0.03 0.56 8.14 -51.93 -0.42 0.13 16 23 H 0.09 2.16 5.95 -51.93 -0.31 1.85 16 24 H 0.05 0.98 5.95 -51.93 -0.31 0.67 16 25 H 0.08 1.71 7.77 -51.93 -0.40 1.30 16 26 H 0.06 1.24 8.14 -51.93 -0.42 0.82 16 27 H 0.06 1.19 8.14 -51.93 -0.42 0.77 16 28 H 0.10 0.92 8.14 -51.93 -0.42 0.50 16 29 H 0.10 0.98 8.14 -51.93 -0.42 0.56 16 30 H 0.42 1.43 8.82 -40.82 -0.36 1.07 16 31 H 0.18 1.30 6.24 -52.48 -0.33 0.98 16 32 H 0.18 0.15 8.06 -52.49 -0.42 -0.27 16 33 H 0.18 0.94 7.39 -52.49 -0.39 0.55 16 34 H 0.18 1.13 7.39 -52.48 -0.39 0.74 16 LS Contribution 308.74 15.07 4.65 4.65 Total: -1.00 -43.32 308.74 -2.91 -46.23 By element: Atomic # 1 Polarization: 14.69 SS G_CDS: -5.02 Total: 9.66 kcal Atomic # 6 Polarization: 13.55 SS G_CDS: -2.06 Total: 11.49 kcal Atomic # 7 Polarization: -4.51 SS G_CDS: -0.05 Total: -4.56 kcal Atomic # 8 Polarization: -55.60 SS G_CDS: -0.60 Total: -56.20 kcal Atomic # 9 Polarization: -11.44 SS G_CDS: 0.18 Total: -11.27 kcal Total LS contribution 4.65 Total: 4.65 kcal Total: -43.32 -2.91 -46.23 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. REAL300000674695.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 277.572 kcal (2) G-P(sol) polarization free energy of solvation -43.322 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.251 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.905 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.227 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.345 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.76 seconds