Wall clock time and date at job start Fri Jan 17 2020 01:44:24 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 H 1.09002 * 109.47136 * 129.99954 * 4 2 1 6 6 C 1.53043 * 109.46114 * 249.98093 * 4 2 1 7 7 C 1.50811 * 109.18472 * 166.70639 * 6 4 2 8 8 O 1.21229 * 120.01854 * 145.78556 * 7 6 4 9 9 N 1.34559 * 119.96726 * 325.76543 * 7 6 4 10 10 C 1.46496 * 119.50986 * 184.43160 * 9 7 6 11 11 C 1.50703 * 109.46724 * 89.99910 * 10 9 7 12 12 C 1.38210 * 120.00440 * 270.27626 * 11 10 9 13 13 C 1.38254 * 120.00463 * 180.02562 * 12 11 10 14 14 C 1.38220 * 119.99777 * 359.97438 * 13 12 11 15 15 C 1.38257 * 119.99608 * 359.97438 * 14 13 12 16 Xx 1.81005 * 119.99709 * 179.97438 * 15 14 13 17 16 F 9.91504 * 66.56118 * 159.60918 * 2 1 3 18 17 F 1.60999 * 90.00000 * 315.00053 * 16 15 14 19 18 F 1.60993 * 89.99974 * 134.99768 * 16 15 14 20 19 F 1.61005 * 89.99972 * 44.99779 * 16 15 14 21 20 F 1.60997 * 90.00003 * 224.99990 * 16 15 14 22 21 C 1.38209 * 120.00578 * 359.81718 * 15 14 13 23 22 C 1.34349 * 120.98536 * 4.41510 * 9 7 6 24 23 O 1.21535 * 119.20827 * 192.04140 * 23 9 7 25 24 N 1.34286 * 121.57081 * 12.05038 * 23 9 7 26 25 H 1.08999 * 109.52117 * 286.61537 * 6 4 2 27 26 H 1.09000 * 109.52209 * 46.79720 * 6 4 2 28 27 H 1.08990 * 109.47506 * 210.00239 * 10 9 7 29 28 H 1.09001 * 109.47286 * 330.00665 * 10 9 7 30 29 H 1.08002 * 119.99534 * 359.97438 * 12 11 10 31 30 H 1.07998 * 120.00326 * 179.97438 * 13 12 11 32 31 H 1.07999 * 120.00094 * 179.97438 * 14 13 12 33 32 H 1.07997 * 120.00537 * 180.02562 * 22 15 14 34 33 H 0.96999 * 119.53124 * 185.70297 * 25 23 9 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 1 2.7266 -1.2930 -0.7812 6 6 2.6556 -1.4931 1.3628 7 6 3.1269 -2.9203 1.4868 8 8 4.1500 -3.1712 2.0867 9 7 2.4110 -3.9152 0.9315 10 6 2.8242 -5.3051 1.1403 11 6 2.1546 -5.8478 2.3765 12 6 2.7677 -5.7175 3.6083 13 6 2.1536 -6.2159 4.7423 14 6 0.9263 -6.8440 4.6442 15 6 0.3126 -6.9734 3.4121 16 9 -2.7247 -8.5269 3.1696 17 9 -0.7703 -8.9709 4.2521 18 9 -1.8184 -6.6221 2.3150 19 9 -1.8182 -6.9739 4.5646 20 9 -0.7704 -8.6192 2.0026 21 6 0.9244 -6.4713 2.2791 22 6 1.3227 -3.6529 0.1887 23 8 0.5767 -4.5638 -0.1127 24 7 1.0396 -2.4084 -0.2287 25 1 3.5096 -0.8199 1.4373 26 1 1.9466 -1.2732 2.1610 27 1 2.5340 -5.9040 0.2772 28 1 3.9062 -5.3476 1.2648 29 1 3.7269 -5.2271 3.6848 30 1 2.6329 -6.1145 5.7048 31 1 0.4468 -7.2337 5.5300 32 1 0.4448 -6.5720 1.3167 33 1 0.2046 -2.2378 -0.6920 RHF calculation, no. of doubly occupied orbitals= 64 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 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 REAL300019382949.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:44:24 Heat of formation + Delta-G solvation = 215.842651 kcal Electronic energy + Delta-G solvation = -32938.718629 eV Core-core repulsion = 27167.914267 eV Total energy + Delta-G solvation = -5770.804362 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 341.074 amu Computer time = 37.68 seconds Orbital eigenvalues (eV) -43.00978 -42.83293 -42.74896 -42.64385 -42.32988 -41.91117 -40.31410 -38.75009 -37.87806 -35.35820 -35.18091 -32.82574 -32.46398 -31.82262 -30.35629 -27.65716 -24.72794 -23.73085 -23.24229 -22.14362 -18.92194 -18.79807 -17.94309 -17.86312 -17.04843 -16.54998 -16.36432 -15.74157 -15.39307 -14.94396 -14.63540 -14.41577 -14.24139 -14.11347 -14.06961 -13.71875 -13.69054 -13.36774 -13.34301 -13.07775 -12.92746 -12.84762 -12.78673 -12.73971 -12.60647 -12.51592 -12.49397 -12.34767 -12.28936 -12.17877 -11.91441 -11.50119 -10.99625 -10.86291 -10.57626 -10.23126 -10.12468 -10.02072 -9.96273 -9.92733 -8.95695 -8.14063 -8.00344 -7.57491 -3.88570 -3.38386 -2.38568 -0.08454 0.06429 1.78179 2.17051 2.66186 3.08091 3.40403 3.52621 3.64046 3.94096 4.04791 4.15524 4.42602 4.52416 4.68433 4.83004 4.88399 5.09405 5.14271 5.21181 5.23537 5.36856 5.43354 5.51966 5.56609 5.65465 6.01653 6.21774 6.42573 7.22267 7.38759 7.62737 8.38932 10.01702 10.36705 Molecular weight = 341.07amu Principal moments of inertia in cm(-1) A = 0.015286 B = 0.003968 C = 0.003553 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1831.274546 B = 7054.804547 C = 7878.513699 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.498 3.502 3 O -0.676 6.676 4 C 0.058 3.942 5 H 0.083 0.917 6 C -0.134 4.134 7 C 0.529 3.471 8 O -0.510 6.510 9 N -0.572 5.572 10 C 0.154 3.846 11 C -0.054 4.054 12 C -0.081 4.081 13 C -0.068 4.068 14 C -0.104 4.104 15 C 0.364 3.636 16 F -0.147 7.147 17 F -0.183 7.183 18 F -0.131 7.131 19 F -0.177 7.177 20 F -0.167 7.167 21 C -0.084 4.084 22 C 0.702 3.298 23 O -0.572 6.572 24 N -0.686 5.686 25 H 0.128 0.872 26 H 0.111 0.889 27 H 0.117 0.883 28 H 0.125 0.875 29 H 0.171 0.829 30 H 0.179 0.821 31 H 0.179 0.821 32 H 0.189 0.811 33 H 0.431 0.569 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.521 -14.478 8.620 19.865 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 -0.588 6.588 2 C 0.330 3.670 3 O -0.590 6.590 4 C -0.050 4.050 5 H 0.101 0.899 6 C -0.174 4.174 7 C 0.320 3.680 8 O -0.383 6.383 9 N -0.318 5.318 10 C 0.032 3.968 11 C -0.056 4.056 12 C -0.099 4.099 13 C -0.085 4.085 14 C -0.121 4.121 15 C 0.358 3.642 16 F -0.147 7.147 17 F -0.182 7.182 18 F -0.130 7.130 19 F -0.175 7.175 20 F -0.165 7.165 21 C -0.102 4.102 22 C 0.403 3.597 23 O -0.450 6.450 24 N -0.345 5.345 25 H 0.146 0.854 26 H 0.129 0.871 27 H 0.135 0.865 28 H 0.143 0.857 29 H 0.189 0.811 30 H 0.196 0.804 31 H 0.196 0.804 32 H 0.206 0.794 33 H 0.273 0.727 Dipole moment (debyes) X Y Z Total from point charges 10.636 -14.645 8.824 20.136 hybrid contribution -1.543 -0.839 -0.248 1.773 sum 9.093 -15.484 8.576 19.899 Atomic orbital electron populations 1.90718 1.17123 1.89358 1.61556 1.17959 0.86487 0.85127 0.77384 1.90738 1.73859 1.32426 1.61935 1.22771 0.93676 0.93281 0.95240 0.89894 1.22045 1.04091 0.91038 1.00273 1.21451 0.82353 0.88077 0.76147 1.90652 1.22717 1.84893 1.40040 1.46213 1.28547 1.08009 1.49066 1.20536 1.00489 0.80888 0.94851 1.20319 0.90170 0.97472 0.97634 1.21930 1.01646 0.95556 0.90775 1.21424 0.89872 0.96052 1.01164 1.21856 0.93560 0.99719 0.96999 1.26738 0.49141 0.93698 0.94646 1.99999 1.99294 1.96053 1.19311 1.99918 1.93115 1.90553 1.34567 1.99926 1.97138 1.79879 1.36015 1.99920 1.97573 1.98130 1.21842 1.99921 1.90307 1.98553 1.27720 1.21896 0.92465 0.94891 1.00929 1.15809 0.80528 0.84536 0.78807 1.90932 1.48739 1.43666 1.61615 1.45264 1.25026 1.04976 1.59224 0.85403 0.87077 0.86525 0.85707 0.81129 0.80404 0.80371 0.79377 0.72690 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 878. 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 -20.48 16.82 -20.23 -0.34 -20.82 16 2 C 0.50 13.58 7.30 36.00 0.26 13.85 16 3 O -0.68 -20.67 18.00 -20.23 -0.36 -21.03 16 4 C 0.06 1.15 3.58 -69.11 -0.25 0.90 16 5 H 0.08 1.53 8.14 -51.93 -0.42 1.11 16 6 C -0.13 -2.19 5.59 -27.81 -0.16 -2.35 16 7 C 0.53 7.34 7.48 -11.03 -0.08 7.25 16 8 O -0.51 -6.90 16.26 5.60 0.09 -6.81 16 9 N -0.57 -7.53 2.53 -122.30 -0.31 -7.84 16 10 C 0.15 1.42 5.13 -5.19 -0.03 1.39 16 11 C -0.05 -0.46 5.46 -104.62 -0.57 -1.04 16 12 C -0.08 -0.47 9.70 -39.59 -0.38 -0.86 16 13 C -0.07 -0.30 10.05 -39.58 -0.40 -0.70 16 14 C -0.10 -0.78 8.62 -39.58 -0.34 -1.12 16 15 C 0.36 4.24 4.82 -39.58 -0.19 4.05 16 16 F -0.15 -3.11 16.66 2.25 0.04 -3.07 16 17 F -0.18 -3.07 15.32 2.25 0.03 -3.04 16 18 F -0.13 -2.57 15.30 2.25 0.03 -2.53 16 19 F -0.18 -3.13 15.31 2.25 0.03 -3.10 16 20 F -0.17 -2.99 15.32 2.25 0.03 -2.95 16 21 C -0.08 -0.92 7.86 -39.58 -0.31 -1.23 16 22 C 0.70 11.59 8.19 -87.74 -0.72 10.88 16 23 O -0.57 -10.28 15.40 5.34 0.08 -10.20 16 24 N -0.69 -12.80 5.19 -60.11 -0.31 -13.12 16 25 H 0.13 1.98 8.14 -51.93 -0.42 1.56 16 26 H 0.11 1.85 8.07 -51.93 -0.42 1.43 16 27 H 0.12 1.00 7.49 -51.93 -0.39 0.61 16 28 H 0.13 0.86 7.27 -51.93 -0.38 0.48 16 29 H 0.17 0.78 7.71 -52.49 -0.40 0.38 16 30 H 0.18 0.11 8.06 -52.49 -0.42 -0.31 16 31 H 0.18 1.15 7.40 -52.49 -0.39 0.76 16 32 H 0.19 2.43 6.46 -52.49 -0.34 2.09 16 33 H 0.43 8.65 7.94 -40.82 -0.32 8.32 16 LS Contribution 312.57 15.07 4.71 4.71 Total: -1.00 -39.00 312.57 -3.34 -42.35 By element: Atomic # 1 Polarization: 20.33 SS G_CDS: -3.91 Total: 16.42 kcal Atomic # 6 Polarization: 34.20 SS G_CDS: -3.16 Total: 31.04 kcal Atomic # 7 Polarization: -20.33 SS G_CDS: -0.62 Total: -20.96 kcal Atomic # 8 Polarization: -58.33 SS G_CDS: -0.53 Total: -58.86 kcal Atomic # 9 Polarization: -14.87 SS G_CDS: 0.18 Total: -14.69 kcal Total LS contribution 4.71 Total: 4.71 kcal Total: -39.00 -3.34 -42.35 kcal The number of atoms in the molecule is 33 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. REAL300019382949.mol2 34 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 258.189 kcal (2) G-P(sol) polarization free energy of solvation -39.005 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.184 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.341 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.346 kcal (6) G-S(sol) free energy of system = (1) + (5) 215.843 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.68 seconds