Wall clock time and date at job start Mon Jan 13 2020 18:22:01 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 1.22290 * 1 3 3 O 1.22292 * 119.99843 * 2 1 4 4 C 1.47386 * 120.00365 * 179.72045 * 2 1 3 5 5 C 1.34002 * 124.73598 * 85.01710 * 4 2 1 6 6 C 1.47803 * 124.73082 * 0.02748 * 5 4 2 7 7 O 1.21531 * 119.99983 * 5.01883 * 6 5 4 8 8 N 1.34777 * 119.99692 * 185.02133 * 6 5 4 9 9 C 1.39738 * 119.99484 * 185.80608 * 8 6 5 10 10 C 1.38900 * 120.07841 * 26.23173 * 9 8 6 11 11 C 1.38118 * 119.92517 * 180.02562 * 10 9 8 12 12 C 1.38267 * 120.07798 * 0.02562 * 11 10 9 13 13 C 1.38315 * 120.15078 * 359.97438 * 12 11 10 14 Xx 1.80999 * 119.96733 * 180.02562 * 13 12 11 15 14 F 9.03876 * 113.57954 * 226.49675 * 5 1 2 16 15 F 1.61004 * 89.99800 * 315.00261 * 14 13 12 17 16 F 1.60997 * 90.00334 * 135.00050 * 14 13 12 18 17 F 1.61003 * 89.99941 * 44.99953 * 14 13 12 19 18 F 1.60997 * 90.00193 * 225.00206 * 14 13 12 20 19 C 1.38076 * 120.07591 * 359.72173 * 13 12 11 21 20 C 1.51117 * 110.53205 * 180.02562 * 5 4 2 22 21 C 1.54540 * 104.91485 * 343.29204 * 21 5 4 23 22 C 1.51118 * 124.73581 * 264.72534 * 4 2 1 24 23 H 0.96993 * 119.99974 * 5.80517 * 8 6 5 25 24 H 1.08001 * 120.03824 * 359.97438 * 10 9 8 26 25 H 1.08001 * 119.96286 * 179.97438 * 11 10 9 27 26 H 1.08002 * 119.92928 * 179.97438 * 12 11 10 28 27 H 1.08000 * 120.04369 * 180.02562 * 20 13 12 29 28 H 1.08992 * 110.35525 * 102.15698 * 21 5 4 30 29 H 1.09000 * 110.34996 * 224.43810 * 21 5 4 31 30 H 1.08996 * 110.94280 * 143.43649 * 22 21 5 32 31 H 1.08999 * 110.95183 * 267.14612 * 22 21 5 33 32 H 1.09006 * 110.60807 * 315.60585 * 23 4 2 34 33 H 1.08997 * 110.01479 * 77.83420 * 23 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9599 -1.2763 0.0062 5 6 2.2589 -1.9907 -1.0874 6 6 1.8960 -1.6083 -2.4682 7 8 1.3633 -0.5372 -2.6820 8 7 2.1560 -2.4476 -3.4902 9 6 1.9254 -2.0384 -4.8062 10 6 1.9636 -0.6888 -5.1324 11 6 1.7347 -0.2877 -6.4341 12 6 1.4671 -1.2279 -7.4119 13 6 1.4282 -2.5727 -7.0907 14 9 0.7694 -4.8904 -9.5178 15 9 -0.1252 -2.8811 -8.9237 16 9 2.2815 -4.7173 -7.8261 17 9 2.1015 -3.0516 -9.3679 18 9 0.0548 -4.5468 -7.3819 19 6 1.6624 -2.9811 -5.7927 20 6 3.0188 -3.2418 -0.7118 21 6 3.5179 -2.9867 0.7284 22 6 2.4894 -1.9589 1.2462 23 1 2.5032 -3.3357 -3.3121 24 1 2.1713 0.0463 -4.3688 25 1 1.7639 0.7616 -6.6883 26 1 1.2880 -0.9116 -8.4290 27 1 1.6323 -4.0312 -5.5425 28 1 2.3582 -4.1083 -0.7362 29 1 3.8633 -3.3888 -1.3851 30 1 3.4890 -3.9026 1.3186 31 1 4.5206 -2.5595 0.7235 32 1 2.9728 -1.2371 1.9047 33 1 1.6778 -2.4656 1.7684 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300000674718.mol2 34 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 18:22:01 Heat of formation + Delta-G solvation = 259.793623 kcal Electronic energy + Delta-G solvation = -29438.002830 eV Core-core repulsion = 24053.212428 eV Total energy + Delta-G solvation = -5384.790402 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 324.080 amu Computer time = 12.38 seconds Orbital eigenvalues (eV) -43.26916 -43.20829 -42.62811 -42.38211 -42.35066 -41.10289 -39.32108 -37.82745 -36.32239 -35.11585 -32.31881 -31.66812 -30.72448 -28.90239 -28.14662 -23.98998 -23.44482 -21.68212 -21.09868 -19.80642 -18.75385 -17.41579 -16.83351 -16.14435 -15.72686 -15.46150 -14.94229 -14.73324 -14.52103 -14.11187 -14.05673 -13.72511 -13.62898 -13.29575 -13.19873 -13.15511 -13.09888 -12.90948 -12.74470 -12.64510 -12.58230 -12.48473 -12.38155 -12.23533 -12.17525 -12.11086 -11.92385 -11.35980 -11.22527 -11.12035 -10.99153 -10.94356 -10.78960 -10.03917 -9.81959 -9.65211 -8.80577 -8.37622 -7.79591 -7.67172 -7.45067 -3.96044 -3.58885 -2.22157 0.22401 0.29597 1.77155 2.61398 2.75053 3.50908 3.69251 3.98904 4.12967 4.34935 4.47305 4.63667 4.80179 4.86964 5.10850 5.17884 5.25501 5.40340 5.49538 5.51427 5.70896 5.76283 5.80848 5.86110 5.97198 6.12265 6.18895 6.21824 6.33908 6.78803 7.02354 7.26653 8.16564 10.31356 10.68792 Molecular weight = 324.08amu Principal moments of inertia in cm(-1) A = 0.020975 B = 0.003392 C = 0.003143 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1334.577649 B = 8253.372823 C = 8907.939542 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.534 3.466 3 O -0.676 6.676 4 C -0.024 4.024 5 C -0.249 4.249 6 C 0.573 3.427 7 O -0.476 6.476 8 N -0.668 5.668 9 C 0.228 3.772 10 C -0.118 4.118 11 C -0.038 4.038 12 C -0.140 4.140 13 C 0.397 3.603 14 F -0.028 7.028 15 F -0.181 7.181 16 F -0.131 7.131 17 F -0.231 7.231 18 F -0.230 7.230 19 C -0.166 4.166 20 C -0.078 4.078 21 C -0.120 4.120 22 C -0.099 4.099 23 H 0.418 0.582 24 H 0.185 0.815 25 H 0.181 0.819 26 H 0.177 0.823 27 H 0.178 0.822 28 H 0.071 0.929 29 H 0.065 0.935 30 H 0.074 0.926 31 H 0.072 0.928 32 H 0.084 0.916 33 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.862 -8.329 -9.006 14.570 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 -0.589 6.589 2 C 0.367 3.633 3 O -0.591 6.591 4 C -0.028 4.028 5 C -0.253 4.253 6 C 0.365 3.635 7 O -0.348 6.348 8 N -0.313 5.313 9 C 0.129 3.871 10 C -0.138 4.138 11 C -0.056 4.056 12 C -0.159 4.159 13 C 0.389 3.611 14 F -0.028 7.028 15 F -0.179 7.179 16 F -0.130 7.130 17 F -0.228 7.228 18 F -0.227 7.227 19 C -0.187 4.187 20 C -0.115 4.115 21 C -0.157 4.157 22 C -0.136 4.136 23 H 0.255 0.745 24 H 0.202 0.798 25 H 0.198 0.802 26 H 0.194 0.806 27 H 0.195 0.805 28 H 0.090 0.910 29 H 0.084 0.916 30 H 0.093 0.907 31 H 0.091 0.909 32 H 0.103 0.897 33 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 7.288 -7.165 -8.977 13.603 hybrid contribution 0.010 -1.992 -0.930 2.199 sum 7.298 -9.157 -9.907 15.338 Atomic orbital electron populations 1.90803 1.16639 1.89633 1.61806 1.16393 0.86030 0.84082 0.76768 1.90791 1.73975 1.32214 1.62135 1.25638 0.86746 0.96732 0.93674 1.21343 1.12273 1.00986 0.90681 1.18447 0.77274 0.83509 0.84231 1.90869 1.38412 1.22104 1.83382 1.43771 1.65344 1.19995 1.02162 1.17324 0.95554 0.90566 0.83674 1.22208 0.97806 0.95594 0.98147 1.21336 0.96421 0.98599 0.89233 1.21793 1.03986 0.85480 1.04601 1.26151 1.04380 0.65928 0.64621 1.99965 1.92927 1.28351 1.81539 1.99918 1.91343 1.41077 1.85568 1.99953 1.66181 1.80785 1.66053 1.99926 1.99280 1.60271 1.63356 1.99926 1.34512 1.96645 1.91646 1.21189 1.06650 1.04330 0.86555 1.21089 0.98197 0.95235 0.96980 1.22367 0.99040 0.98923 0.95415 1.21376 0.98442 0.97509 0.96314 0.74474 0.79835 0.80154 0.80603 0.80491 0.91047 0.91598 0.90706 0.90927 0.89734 0.89354 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 303. 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 -23.53 18.01 -20.53 -0.37 -23.90 16 2 C 0.53 16.79 6.04 34.45 0.21 17.00 16 3 O -0.68 -23.34 18.01 -20.54 -0.37 -23.71 16 4 C -0.02 -0.56 6.00 -102.19 -0.61 -1.17 16 5 C -0.25 -4.70 6.16 -102.00 -0.63 -5.33 16 6 C 0.57 10.57 7.60 -12.35 -0.09 10.48 16 7 O -0.48 -11.01 12.52 5.34 0.07 -10.94 16 8 N -0.67 -8.28 5.34 -10.74 -0.06 -8.34 16 9 C 0.23 2.60 6.40 -83.74 -0.54 2.07 16 10 C -0.12 -1.32 8.70 -39.38 -0.34 -1.66 16 11 C -0.04 -0.30 10.04 -39.61 -0.40 -0.70 16 12 C -0.14 -1.29 8.62 -39.54 -0.34 -1.63 16 13 C 0.40 4.72 4.82 -39.61 -0.19 4.53 16 14 F -0.03 -0.51 16.66 2.25 0.04 -0.47 16 15 F -0.18 -3.07 15.31 2.25 0.03 -3.04 16 16 F -0.13 -2.05 15.29 2.25 0.03 -2.02 16 17 F -0.23 -3.78 15.30 2.25 0.03 -3.75 16 18 F -0.23 -4.02 15.32 2.25 0.03 -3.99 16 19 C -0.17 -1.76 8.51 -39.37 -0.34 -2.10 16 20 C -0.08 -0.99 5.98 -26.87 -0.16 -1.15 16 21 C -0.12 -1.51 7.13 -25.21 -0.18 -1.69 16 22 C -0.10 -1.72 6.72 -26.97 -0.18 -1.91 16 23 H 0.42 3.66 8.04 -40.82 -0.33 3.33 16 24 H 0.18 2.51 5.90 -52.49 -0.31 2.20 16 25 H 0.18 0.81 8.06 -52.49 -0.42 0.39 16 26 H 0.18 1.41 7.39 -52.49 -0.39 1.02 16 27 H 0.18 1.66 7.39 -52.49 -0.39 1.28 16 28 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 29 H 0.07 0.66 8.09 -51.93 -0.42 0.24 16 30 H 0.07 0.74 8.14 -51.93 -0.42 0.31 16 31 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 32 H 0.08 1.46 8.14 -51.93 -0.42 1.03 16 33 H 0.09 1.42 8.14 -51.93 -0.42 1.00 16 LS Contribution 310.06 15.07 4.67 4.67 Total: -1.00 -43.09 310.06 -4.05 -47.13 By element: Atomic # 1 Polarization: 15.96 SS G_CDS: -4.37 Total: 11.59 kcal Atomic # 6 Polarization: 20.54 SS G_CDS: -3.79 Total: 16.75 kcal Atomic # 7 Polarization: -8.28 SS G_CDS: -0.06 Total: -8.34 kcal Atomic # 8 Polarization: -57.87 SS G_CDS: -0.67 Total: -58.55 kcal Atomic # 9 Polarization: -13.44 SS G_CDS: 0.18 Total: -13.26 kcal Total LS contribution 4.67 Total: 4.67 kcal Total: -43.09 -4.05 -47.13 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. REAL300000674718.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 306.928 kcal (2) G-P(sol) polarization free energy of solvation -43.088 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 263.839 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.046 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.134 kcal (6) G-S(sol) free energy of system = (1) + (5) 259.794 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.38 seconds