Wall clock time and date at job start Wed Jan 15 2020 13:23:00 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= 0 * 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 1.22349 * 1 3 3 O 1.22359 * 119.99463 * 2 1 4 4 C 1.47063 * 120.00329 * 179.72533 * 2 1 3 5 5 C 1.39680 * 120.65381 * 354.00964 * 4 2 1 6 6 N 1.31605 * 120.60444 * 179.97438 * 5 4 2 7 7 H 0.97001 * 118.92587 * 179.97438 * 6 5 4 8 8 C 1.32189 * 122.14457 * 359.97087 * 6 5 4 9 9 C 1.37786 * 121.26480 * 0.04607 * 8 6 5 10 10 C 1.39478 * 119.22278 * 359.70653 * 9 8 6 11 11 N 1.38313 * 120.96392 * 180.02562 * 10 9 8 12 12 C 1.46502 * 120.00177 * 5.52142 * 11 10 9 13 13 C 1.50695 * 109.47402 * 180.02562 * 12 11 10 14 14 C 1.38215 * 119.99752 * 270.27449 * 13 12 11 15 15 C 1.38256 * 119.99852 * 179.97438 * 14 13 12 16 16 C 1.38222 * 120.00159 * 359.97438 * 15 14 13 17 17 C 1.38259 * 119.99777 * 359.97433 * 16 15 14 18 Xx 1.80998 * 119.99867 * 179.97438 * 17 16 15 19 18 F 9.00676 * 140.16070 * 33.98135 * 2 1 3 20 19 F 1.61000 * 90.00032 * 315.00324 * 18 17 16 21 20 F 1.61004 * 89.99559 * 135.00058 * 18 17 16 22 21 F 1.61007 * 89.99859 * 45.00224 * 18 17 16 23 22 F 1.61002 * 90.00028 * 224.99931 * 18 17 16 24 23 C 1.38219 * 119.99980 * 359.81469 * 17 16 15 25 24 H 1.07998 * 119.69915 * 359.94925 * 5 4 2 26 25 H 1.08008 * 119.36403 * 180.02562 * 8 6 5 27 26 H 1.08000 * 120.38560 * 179.97438 * 9 8 6 28 27 H 0.97004 * 119.99933 * 185.52182 * 11 10 9 29 28 H 1.08999 * 109.46726 * 300.00507 * 12 11 10 30 29 H 1.09001 * 109.46953 * 59.99804 * 12 11 10 31 30 H 1.08000 * 120.00487 * 359.97438 * 14 13 12 32 31 H 1.07999 * 119.99900 * 179.97438 * 15 14 13 33 32 H 1.07995 * 120.00018 * 179.97438 * 16 15 14 34 33 H 1.07990 * 120.00057 * 179.97438 * 24 17 16 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 1.2235 0.0000 0.0000 3 8 1.8352 1.0597 0.0000 4 6 1.9589 -1.2736 0.0061 5 6 1.2801 -2.4872 0.1373 6 7 1.9391 -3.6264 0.1422 7 1 1.4432 -4.4549 0.2351 8 6 3.2547 -3.6783 0.0245 9 6 4.0065 -2.5314 -0.1093 10 6 3.3635 -1.2938 -0.1265 11 7 4.0828 -0.1200 -0.2596 12 6 5.5261 -0.1691 -0.5061 13 6 6.0661 1.2339 -0.6098 14 6 6.1066 1.8699 -1.8363 15 6 6.6015 3.1573 -1.9313 16 6 7.0554 3.8086 -0.7998 17 6 7.0138 3.1728 0.4272 18 9 8.1393 4.7846 3.2250 19 9 8.9086 4.5238 1.1001 20 9 6.3088 3.5269 2.7175 21 9 6.8198 5.3553 1.4604 22 9 8.3976 2.6954 2.3574 23 6 6.5150 1.8873 0.5229 24 1 0.2046 -2.4909 0.2361 25 1 3.7498 -4.6382 0.0336 26 1 5.0808 -2.5904 -0.2041 27 1 3.6316 0.7359 -0.1896 28 1 6.0177 -0.6875 0.3171 29 1 5.7176 -0.7023 -1.4373 30 1 5.7516 1.3612 -2.7204 31 1 6.6336 3.6541 -2.8897 32 1 7.4424 4.8141 -0.8741 33 1 6.4829 1.3905 1.4813 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=0 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 REAL300011087076.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:23:00 Heat of formation + Delta-G solvation = 397.631384 kcal Electronic energy + Delta-G solvation = -29019.181151 eV Core-core repulsion = 23751.742243 eV Total energy + Delta-G solvation = -5267.438907 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 322.083 amu Computer time = 20.08 seconds Orbital eigenvalues (eV) -44.21452 -44.13842 -43.54829 -43.34121 -43.29256 -43.12458 -41.61102 -39.52068 -38.38572 -34.97809 -34.40218 -33.28673 -32.84737 -32.31267 -28.24262 -26.54386 -24.79735 -24.36567 -23.13146 -22.22144 -19.89824 -19.56156 -18.83694 -18.46956 -17.66821 -17.16182 -16.98848 -16.74292 -16.03749 -15.89445 -15.49099 -15.33911 -15.02792 -15.00729 -14.96464 -14.90686 -14.88306 -14.64929 -14.60104 -14.05790 -14.00028 -13.82954 -13.67645 -13.61671 -13.28106 -13.21144 -13.07745 -12.95823 -12.90135 -12.77975 -12.05376 -11.75859 -11.26431 -11.08593 -11.00300 -10.68624 -9.79375 -9.75068 -9.57672 -9.50491 -4.79799 -4.47553 -3.17517 -1.16460 -1.00304 -0.91312 -0.86691 0.86210 1.32170 1.38865 1.84110 2.38276 2.56057 2.62478 2.82995 2.86077 2.96800 3.05454 3.08932 3.18562 3.35620 3.58197 3.66209 3.71690 3.74186 3.90377 3.92342 4.14622 4.20169 4.30673 4.34663 4.40538 4.58557 4.74993 4.88305 5.28610 6.08231 8.44762 8.68287 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.646 6.646 2 C 0.534 3.466 3 O -0.660 6.660 4 C -0.212 4.212 5 C 0.174 3.826 6 N -0.499 5.499 7 H 0.439 0.561 8 C 0.152 3.848 9 C -0.230 4.230 10 C 0.334 3.666 11 N -0.664 5.664 12 C 0.141 3.859 13 C -0.069 4.069 14 C -0.075 4.075 15 C -0.065 4.065 16 C -0.095 4.095 17 C 0.361 3.639 18 F 0.006 6.994 19 F -0.177 7.177 20 F -0.114 7.114 21 F -0.217 7.217 22 F -0.250 7.250 23 C -0.089 4.089 24 H 0.206 0.794 25 H 0.195 0.805 26 H 0.170 0.830 27 H 0.440 0.560 28 H 0.099 0.901 29 H 0.106 0.894 30 H 0.166 0.834 31 H 0.180 0.820 32 H 0.182 0.818 33 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.415 -18.557 -8.695 20.963 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 -0.558 6.558 2 C 0.366 3.634 3 O -0.575 6.575 4 C -0.221 4.221 5 C 0.035 3.965 6 N -0.088 5.088 7 H 0.278 0.722 8 C 0.012 3.988 9 C -0.255 4.255 10 C 0.206 3.794 11 N -0.298 5.298 12 C 0.018 3.982 13 C -0.070 4.070 14 C -0.093 4.093 15 C -0.083 4.083 16 C -0.113 4.113 17 C 0.353 3.647 18 F 0.006 6.994 19 F -0.176 7.176 20 F -0.113 7.113 21 F -0.214 7.214 22 F -0.246 7.246 23 C -0.107 4.107 24 H 0.223 0.777 25 H 0.212 0.788 26 H 0.188 0.812 27 H 0.297 0.703 28 H 0.117 0.883 29 H 0.124 0.876 30 H 0.184 0.816 31 H 0.197 0.803 32 H 0.199 0.801 33 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges 4.367 -18.016 -8.731 20.491 hybrid contribution 0.400 0.326 1.284 1.384 sum 4.767 -17.690 -7.447 19.777 Atomic orbital electron populations 1.90925 1.15937 1.89116 1.59855 1.16211 0.86344 0.83151 0.77676 1.90515 1.71599 1.32195 1.63173 1.23437 0.92444 1.00740 1.05519 1.22984 1.01038 0.83353 0.89111 1.40193 1.07918 1.11753 1.48940 0.72157 1.22333 0.82965 1.02078 0.91380 1.21322 1.02429 0.89533 1.12255 1.18769 0.90947 0.87405 0.82303 1.46522 1.07183 1.09730 1.66366 1.20718 0.80985 0.92079 1.04434 1.19622 1.01006 0.96340 0.89990 1.21746 0.94713 0.94627 0.98262 1.21473 0.96417 0.94087 0.96292 1.21967 0.99128 1.04653 0.85564 1.26456 0.98155 0.83763 0.56302 1.99969 1.95969 1.93283 1.10166 1.99916 1.94708 1.94423 1.28516 1.99957 1.80699 1.39068 1.91584 1.99927 1.97158 1.43504 1.80794 1.99924 1.46215 1.82363 1.96124 1.21629 0.96670 0.90267 1.02181 0.77701 0.78762 0.81244 0.70256 0.88311 0.87622 0.81637 0.80277 0.80106 0.80488 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 484. 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 -0.65 -8.98 17.29 -20.58 -0.36 -9.34 16 2 C 0.53 5.12 7.99 34.31 0.27 5.39 16 3 O -0.66 -8.00 14.69 -20.59 -0.30 -8.30 16 4 C -0.21 -0.07 5.90 -104.70 -0.62 -0.69 16 5 C 0.17 -0.90 10.72 -17.11 -0.18 -1.08 16 6 N -0.50 5.48 4.95 -12.97 -0.06 5.42 16 7 H 0.44 -6.53 8.85 -40.82 -0.36 -6.89 16 8 C 0.15 -1.82 11.10 -17.56 -0.20 -2.01 16 9 C -0.23 2.12 9.36 -39.29 -0.37 1.76 16 10 C 0.33 -1.22 6.69 -83.39 -0.56 -1.78 16 11 N -0.66 1.92 5.58 -59.42 -0.33 1.59 16 12 C 0.14 -1.06 5.10 -5.20 -0.03 -1.09 16 13 C -0.07 0.38 5.25 -104.63 -0.55 -0.16 16 14 C -0.08 0.52 9.70 -39.58 -0.38 0.14 16 15 C -0.07 0.41 10.05 -39.58 -0.40 0.02 16 16 C -0.10 0.27 8.62 -39.58 -0.34 -0.07 16 17 C 0.36 0.10 4.82 -39.58 -0.19 -0.09 16 18 F 0.01 0.05 16.66 2.25 0.04 0.09 16 19 F -0.18 -1.21 15.31 2.25 0.03 -1.18 16 20 F -0.11 -0.81 15.31 2.25 0.03 -0.77 16 21 F -0.22 -1.66 15.31 2.25 0.03 -1.62 16 22 F -0.25 -1.73 15.32 2.25 0.03 -1.70 16 23 C -0.09 0.22 8.28 -39.58 -0.33 -0.10 16 24 H 0.21 -1.09 7.67 -52.49 -0.40 -1.49 16 25 H 0.20 -3.20 8.06 -52.48 -0.42 -3.63 16 26 H 0.17 -2.09 6.87 -52.49 -0.36 -2.45 16 27 H 0.44 0.66 5.15 -40.82 -0.21 0.45 16 28 H 0.10 -0.94 7.73 -51.93 -0.40 -1.35 16 29 H 0.11 -1.13 8.09 -51.93 -0.42 -1.55 16 30 H 0.17 -1.59 8.06 -52.49 -0.42 -2.01 16 31 H 0.18 -1.68 8.06 -52.49 -0.42 -2.10 16 32 H 0.18 -0.54 7.40 -52.49 -0.39 -0.93 16 33 H 0.18 -0.48 7.40 -52.49 -0.39 -0.87 16 LS Contribution 307.31 15.07 4.63 4.63 Total: 0.00 -29.46 307.31 -4.31 -33.77 By element: Atomic # 1 Polarization: -18.61 SS G_CDS: -4.20 Total: -22.81 kcal Atomic # 6 Polarization: 4.08 SS G_CDS: -3.87 Total: 0.21 kcal Atomic # 7 Polarization: 7.41 SS G_CDS: -0.40 Total: 7.01 kcal Atomic # 8 Polarization: -16.98 SS G_CDS: -0.66 Total: -17.64 kcal Atomic # 9 Polarization: -5.35 SS G_CDS: 0.18 Total: -5.18 kcal Total LS contribution 4.63 Total: 4.63 kcal Total: -29.46 -4.31 -33.77 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. REAL300011087076.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 431.402 kcal (2) G-P(sol) polarization free energy of solvation -29.457 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 401.945 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.314 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -33.771 kcal (6) G-S(sol) free energy of system = (1) + (5) 397.631 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.08 seconds