Wall clock time and date at job start Mon Jan 13 2020 20:48:52 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 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 H 1.08998 * 109.46722 * 39.99895 * 18 16 2 20 19 N 1.46898 * 109.47460 * 160.00107 * 18 16 2 21 20 H 1.00899 * 109.47528 * 179.97438 * 20 18 16 22 21 H 1.00899 * 109.46952 * 300.00476 * 20 18 16 23 22 H 1.00896 * 109.47243 * 59.99900 * 20 18 16 24 23 C 1.53002 * 109.47424 * 280.00253 * 18 16 2 25 24 C 1.52997 * 109.47410 * 175.00001 * 24 18 16 26 25 C 1.50697 * 109.47027 * 179.97438 * 25 24 18 27 26 O 1.21923 * 120.00216 * 359.97438 * 26 25 24 28 27 O 1.21919 * 119.99926 * 179.97438 * 26 25 24 29 28 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 30 29 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 31 30 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 32 31 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 33 32 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 34 33 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 35 34 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 36 35 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 37 36 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 38 37 H 1.08999 * 109.46737 * 295.00092 * 24 18 16 39 38 H 1.09000 * 109.47049 * 54.99671 * 24 18 16 40 39 H 1.09001 * 109.46759 * 299.99583 * 25 24 18 41 40 H 1.09000 * 109.47284 * 59.99813 * 25 24 18 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 1 0.5223 -2.3934 -0.6604 19 7 2.2679 -3.5472 -0.4725 20 1 1.7636 -4.4211 -0.4722 21 1 2.5796 -3.3387 -1.4093 22 1 3.0669 -3.6201 0.1392 23 6 0.9129 -2.7885 1.4210 24 6 0.0431 -4.0470 1.4009 25 6 -0.4217 -4.3587 2.8001 26 8 -0.0879 -3.6410 3.7275 27 8 -1.1317 -5.3285 3.0047 28 1 -0.3633 -0.0001 -1.0277 29 1 -0.3633 -0.8900 0.5139 30 1 -0.3634 0.8900 0.5138 31 1 3.1499 1.1384 -0.5139 32 1 1.6084 2.0284 -0.5139 33 1 0.6226 2.8057 1.5663 34 1 1.0328 3.5163 3.8882 35 1 3.0886 2.8126 5.0461 36 1 4.3222 0.6837 1.5625 37 1 1.7779 -2.9548 2.0630 38 1 0.3311 -1.9507 1.8052 39 1 -0.8219 -3.8805 0.7589 40 1 0.6250 -4.8847 1.0166 RHF calculation, no. of doubly occupied orbitals= 66 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=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 REAL300008419236.mol2 41 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 20:48:52 Heat of formation + Delta-G solvation = 326.884039 kcal Electronic energy + Delta-G solvation = -34241.224475 eV Core-core repulsion = 28570.101105 eV Total energy + Delta-G solvation = -5671.123370 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 344.130 amu Computer time = 8.19 seconds Orbital eigenvalues (eV) -43.88968 -43.71387 -43.68941 -43.56975 -43.30940 -43.30135 -41.70697 -40.06763 -38.54097 -37.92224 -34.75735 -33.93525 -33.43810 -32.93074 -30.20135 -29.29338 -27.55176 -24.60850 -24.29627 -23.55816 -22.04133 -20.91756 -20.46222 -19.17555 -19.04525 -18.79863 -18.64096 -17.78428 -17.45275 -17.39230 -16.46601 -16.09342 -15.97074 -15.54934 -15.29436 -15.18222 -15.10342 -14.96718 -14.76016 -14.62143 -14.50670 -14.25051 -14.07023 -14.00918 -13.78773 -13.70358 -13.65524 -13.63455 -13.60318 -13.47993 -13.42611 -13.36398 -13.29431 -13.09398 -12.98134 -12.19968 -12.11491 -11.92965 -11.53228 -11.21356 -11.12507 -10.94271 -10.86416 -9.06514 -8.93191 -8.62350 -4.80909 -4.29400 -3.38791 -1.17875 -1.03449 -0.25544 0.13613 0.66933 1.39774 1.72038 1.92229 1.94489 2.26925 2.37141 2.48032 2.68823 2.73937 2.79641 2.93490 2.99754 3.15691 3.19755 3.43956 3.58080 3.61187 3.72126 3.80357 3.82521 3.93198 4.02593 4.09595 4.12882 4.18495 4.24881 4.29560 4.44217 4.89689 4.97911 5.05822 5.17389 5.65054 9.16363 9.42794 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.049 3.951 2 N -0.593 5.593 3 C 0.157 3.843 4 C -0.070 4.070 5 C -0.086 4.086 6 C -0.058 4.058 7 C -0.099 4.099 8 C 0.372 3.628 9 F -0.124 7.124 10 F -0.172 7.172 11 F -0.163 7.163 12 F -0.154 7.154 13 F -0.177 7.177 14 C -0.092 4.092 15 C 0.509 3.491 16 O -0.522 6.522 17 C 0.005 3.995 18 H 0.162 0.838 19 N -0.620 5.620 20 H 0.444 0.556 21 H 0.433 0.567 22 H 0.442 0.558 23 C -0.118 4.118 24 C -0.200 4.200 25 C 0.488 3.512 26 O -0.685 6.685 27 O -0.682 6.682 28 H 0.078 0.922 29 H 0.090 0.910 30 H 0.092 0.908 31 H 0.113 0.887 32 H 0.121 0.879 33 H 0.167 0.833 34 H 0.182 0.818 35 H 0.183 0.817 36 H 0.182 0.818 37 H 0.098 0.902 38 H 0.116 0.884 39 H 0.076 0.924 40 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.196 9.780 -23.433 25.487 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 -0.093 4.093 2 N -0.324 5.324 3 C 0.035 3.965 4 C -0.072 4.072 5 C -0.104 4.104 6 C -0.076 4.076 7 C -0.117 4.117 8 C 0.366 3.634 9 F -0.124 7.124 10 F -0.170 7.170 11 F -0.161 7.161 12 F -0.152 7.152 13 F -0.175 7.175 14 C -0.110 4.110 15 C 0.294 3.706 16 O -0.398 6.398 17 C -0.103 4.103 18 H 0.180 0.820 19 N -0.022 5.022 20 H 0.276 0.724 21 H 0.261 0.739 22 H 0.273 0.727 23 C -0.156 4.156 24 C -0.240 4.240 25 C 0.322 3.678 26 O -0.601 6.601 27 O -0.597 6.597 28 H 0.097 0.903 29 H 0.108 0.892 30 H 0.110 0.890 31 H 0.131 0.869 32 H 0.139 0.861 33 H 0.184 0.816 34 H 0.199 0.801 35 H 0.200 0.800 36 H 0.199 0.801 37 H 0.117 0.883 38 H 0.134 0.866 39 H 0.095 0.905 40 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges -1.899 9.906 -22.984 25.100 hybrid contribution 1.512 -0.618 0.353 1.671 sum -0.387 9.288 -22.631 24.466 Atomic orbital electron populations 1.22408 0.76938 1.06100 1.03844 1.47731 1.08292 1.04847 1.71481 1.20625 1.00350 0.84979 0.90518 1.20239 0.90703 0.98784 0.97462 1.21741 0.99338 0.94713 0.94591 1.21485 0.92915 0.99028 0.94147 1.21965 0.89295 0.95402 1.05024 1.26577 0.55067 0.98916 0.82859 2.00000 1.94796 1.80007 1.37636 1.99921 1.91489 1.54336 1.71278 1.99920 1.98988 1.65719 1.51516 1.99923 1.75354 1.92422 1.47485 1.99919 1.93110 1.97543 1.26938 1.21690 0.98539 1.00775 0.89991 1.20028 0.87776 0.85351 0.77432 1.90914 1.12621 1.86785 1.49513 1.23567 0.94544 0.85905 1.06312 0.82044 1.42295 1.20362 1.18627 1.20958 0.72368 0.73877 0.72737 1.22086 1.03439 1.03338 0.86722 1.22988 0.98884 0.93508 1.08605 1.18008 0.80566 0.83846 0.85422 1.90741 1.66602 1.57324 1.45402 1.90767 1.46630 1.36001 1.86332 0.90348 0.89200 0.88973 0.86853 0.86075 0.81596 0.80089 0.79976 0.80100 0.88318 0.86612 0.90527 0.92446 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 145. 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 0.05 -0.62 9.85 59.85 0.59 -0.03 16 2 N -0.59 6.80 2.86 -182.95 -0.52 6.28 16 3 C 0.16 -1.73 5.53 -5.20 -0.03 -1.76 16 4 C -0.07 0.59 5.46 -104.62 -0.57 0.02 16 5 C -0.09 0.85 9.70 -39.58 -0.38 0.47 16 6 C -0.06 0.49 10.05 -39.59 -0.40 0.09 16 7 C -0.10 0.41 8.62 -39.59 -0.34 0.07 16 8 C 0.37 -0.32 4.82 -39.58 -0.19 -0.51 16 9 F -0.12 -1.41 16.66 2.25 0.04 -1.37 16 10 F -0.17 -1.18 15.31 2.25 0.03 -1.15 16 11 F -0.16 -1.16 15.31 2.25 0.03 -1.13 16 12 F -0.15 -1.18 15.32 2.25 0.03 -1.15 16 13 F -0.18 -1.18 15.31 2.25 0.03 -1.14 16 14 C -0.09 0.38 8.28 -39.58 -0.33 0.05 16 15 C 0.51 -5.63 6.87 -10.99 -0.08 -5.71 16 16 O -0.52 4.30 15.33 5.55 0.09 4.38 16 17 C 0.01 -0.07 2.18 -68.86 -0.15 -0.22 16 18 H 0.16 -2.78 7.21 -51.93 -0.37 -3.16 16 19 N -0.62 11.98 3.91 -5.65 -0.02 11.96 16 20 H 0.44 -9.16 7.26 -39.29 -0.29 -9.44 16 21 H 0.43 -9.94 8.96 -39.29 -0.35 -10.30 16 22 H 0.44 -8.22 8.46 -39.29 -0.33 -8.55 16 23 C -0.12 0.66 3.78 -26.73 -0.10 0.56 16 24 C -0.20 0.01 5.53 -27.89 -0.15 -0.14 16 25 C 0.49 6.63 8.05 36.00 0.29 6.92 16 26 O -0.68 -11.91 16.88 -20.23 -0.34 -12.26 16 27 O -0.68 -13.40 18.00 -20.22 -0.36 -13.77 16 28 H 0.08 -1.12 8.14 -51.93 -0.42 -1.55 16 29 H 0.09 -1.05 4.83 -51.93 -0.25 -1.30 16 30 H 0.09 -1.22 8.06 -51.93 -0.42 -1.63 16 31 H 0.11 -1.17 7.37 -51.93 -0.38 -1.55 16 32 H 0.12 -1.68 8.02 -51.93 -0.42 -2.10 16 33 H 0.17 -2.24 8.05 -52.49 -0.42 -2.66 16 34 H 0.18 -2.02 8.06 -52.48 -0.42 -2.45 16 35 H 0.18 -0.72 7.40 -52.48 -0.39 -1.11 16 36 H 0.18 -0.57 6.93 -52.48 -0.36 -0.93 16 37 H 0.10 -0.31 8.10 -51.93 -0.42 -0.73 16 38 H 0.12 -0.44 6.38 -51.93 -0.33 -0.77 16 39 H 0.08 -0.16 8.14 -51.93 -0.42 -0.58 16 40 H 0.06 -0.23 6.74 -51.93 -0.35 -0.58 16 LS Contribution 351.72 15.07 5.30 5.30 Total: 0.00 -49.73 351.72 -3.89 -53.62 By element: Atomic # 1 Polarization: -43.03 SS G_CDS: -6.36 Total: -49.38 kcal Atomic # 6 Polarization: 1.64 SS G_CDS: -1.84 Total: -0.20 kcal Atomic # 7 Polarization: 18.79 SS G_CDS: -0.54 Total: 18.24 kcal Atomic # 8 Polarization: -21.02 SS G_CDS: -0.62 Total: -21.64 kcal Atomic # 9 Polarization: -6.11 SS G_CDS: 0.18 Total: -5.94 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -49.73 -3.89 -53.62 kcal The number of atoms in the molecule is 40 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. REAL300008419236.mol2 41 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 380.503 kcal (2) G-P(sol) polarization free energy of solvation -49.729 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 330.774 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.890 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.619 kcal (6) G-S(sol) free energy of system = (1) + (5) 326.884 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.20 seconds