Wall clock time and date at job start Mon Jan 13 2020 19:23:16 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 1.21294 * 1 3 3 C 1.50702 * 119.99762 * 2 1 4 4 C 1.53003 * 109.47005 * 0.02562 * 3 2 1 5 5 O 1.42662 * 109.50062 * 294.89469 * 4 3 2 6 Xx 1.42112 * 108.79316 * 240.01830 * 5 4 3 7 6 O 1.42001 * 126.47661 * 179.97438 * 6 5 4 8 7 C 1.57028 * 107.04055 * 359.97438 * 6 5 4 9 8 C 1.39054 * 132.97078 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.70660 * 180.02562 * 9 8 6 11 10 C 1.38349 * 120.05521 * 359.96673 * 10 9 8 12 11 C 1.38403 * 120.38613 * 0.03375 * 11 10 9 13 12 C 1.37937 * 120.07231 * 359.97438 * 12 11 10 14 13 N 1.34773 * 120.00440 * 180.02562 * 2 1 3 15 14 C 1.40059 * 119.99594 * 4.17417 * 14 2 1 16 15 C 1.38559 * 120.02199 * 325.35639 * 15 14 2 17 16 C 1.39263 * 119.83720 * 179.79386 * 16 15 14 18 17 C 1.48474 * 120.06068 * 180.22768 * 17 16 15 19 18 N 1.32847 * 126.66461 * 359.94093 * 18 17 16 20 19 N 1.28929 * 107.55372 * 179.83035 * 19 18 17 21 20 N 1.28736 * 109.10716 * 0.43869 * 20 19 18 22 21 N 1.28930 * 109.10989 * 359.72132 * 21 20 19 23 22 C 1.39289 * 119.87149 * 0.48239 * 17 16 15 24 23 C 1.38091 * 120.04243 * 359.74605 * 23 17 16 25 24 C 1.38349 * 120.16723 * 0.02562 * 24 23 17 26 25 F 1.35095 * 119.93806 * 179.97438 * 25 24 23 27 26 H 1.09006 * 109.47404 * 120.00026 * 3 2 1 28 27 H 1.08999 * 109.47148 * 240.00480 * 3 2 1 29 28 H 1.08994 * 109.50196 * 54.92554 * 4 3 2 30 29 H 0.96700 * 114.00037 * 0.03934 * 7 6 5 31 30 H 1.07997 * 120.14923 * 359.97438 * 9 8 6 32 31 H 1.08003 * 119.97263 * 179.97438 * 10 9 8 33 32 H 1.08005 * 119.80329 * 180.02562 * 11 10 9 34 33 H 1.08002 * 119.96399 * 180.02562 * 12 11 10 35 34 H 0.96998 * 120.00485 * 184.45318 * 14 2 1 36 35 H 1.07999 * 120.08593 * 0.02562 * 16 15 14 37 36 H 1.08003 * 119.97513 * 179.72770 * 23 17 16 38 37 H 1.08008 * 119.91721 * 180.02562 * 24 23 17 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9721 2.4680 0.0006 5 8 0.2319 2.4624 -1.2189 6 8 -0.0955 4.0794 -3.1459 7 6 1.4341 4.5365 -1.0046 8 6 1.9990 5.7986 -1.1512 9 6 2.8430 6.2884 -0.1739 10 6 3.1234 5.5254 0.9455 11 6 2.5629 4.2687 1.0946 12 6 1.7186 3.7691 0.1250 13 7 1.8869 -1.1671 -0.0005 14 6 1.1894 -2.3784 -0.0894 15 6 -0.0525 -2.5090 0.5111 16 6 -0.7446 -3.7137 0.4168 17 6 -2.0779 -3.8575 1.0540 18 7 -2.7317 -2.9291 1.7436 19 7 -3.8504 -3.4440 2.1252 20 7 -3.9180 -4.6605 1.7093 21 7 -2.8462 -4.9414 1.0501 22 6 -0.1812 -4.7853 -0.2721 23 6 1.0589 -4.6511 -0.8646 24 6 1.7458 -3.4534 -0.7759 25 9 2.9590 -3.3274 -1.3569 26 1 2.5931 1.3630 0.8900 27 1 2.5930 1.3630 -0.8900 28 1 0.2872 2.3607 0.8417 29 1 -0.6780 3.4167 -3.5415 30 1 1.7793 6.3929 -2.0258 31 1 3.2844 7.2680 -0.2836 32 1 3.7837 5.9126 1.7075 33 1 2.7861 3.6790 1.9714 34 1 2.8547 -1.1684 0.0647 35 1 -0.4844 -1.6773 1.0479 36 1 -0.7145 -5.7218 -0.3426 37 1 1.4937 -5.4832 -1.3987 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 No. of singly occupied orbitals= 1 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 REAL300019817273.mol2 38 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 19:23:16 Heat of formation + Delta-G solvation = 154.056310 kcal Electronic energy + Delta-G solvation = -29787.526563 eV Core-core repulsion = 25103.024583 eV Total energy + Delta-G solvation = -4684.501980 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 2.39 seconds Orbital eigenvalues (eV) -48.63038 -41.05257 -40.54241 -39.98971 -38.05643 -35.97721 -34.63649 -32.17249 -31.98784 -31.30914 -31.07713 -30.89424 -30.55940 -28.93858 -27.91755 -24.95832 -23.28584 -22.96164 -22.57944 -21.39270 -20.52998 -19.99439 -19.79059 -17.88643 -17.51190 -16.81301 -16.63224 -16.42647 -15.80427 -15.54052 -15.38257 -15.25349 -14.90170 -14.63667 -14.48521 -14.28276 -14.10183 -13.77188 -13.65450 -13.43079 -13.31142 -13.03840 -12.78058 -12.47700 -12.25237 -11.92962 -11.74840 -11.60052 -11.17499 -10.59608 -10.29471 -10.22806 -10.20181 -10.03915 -9.70007 -9.45682 -8.98817 -8.90597 -8.87030 -8.42206 -8.39013 -7.99131 -7.14914 -5.71446 -2.14861 0.15267 0.21530 1.40349 1.66237 2.59728 2.69894 3.01281 3.61254 3.73568 3.80006 4.01369 4.19576 4.22156 4.47871 4.50895 4.52087 4.61248 4.80170 4.84254 4.87082 4.94377 5.09749 5.14504 5.22062 5.23978 5.35975 5.44282 5.58347 5.62195 5.65180 5.77832 5.91398 6.21122 6.27100 6.52879 6.59454 6.60042 6.90548 7.26834 7.33945 7.40298 7.57399 7.92058 7.96303 8.23357 8.51601 11.28505 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.012983 B = 0.002867 C = 0.002595 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2156.158222 B = 9763.416992 C =10789.066342 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.490 6.490 2 C 0.510 3.490 3 C -0.154 4.154 4 C 0.126 3.874 5 O -0.367 6.367 6 O -0.584 6.584 7 C 0.238 3.762 8 C -0.123 4.123 9 C -0.083 4.083 10 C -0.106 4.106 11 C -0.093 4.093 12 C -0.075 4.075 13 N -0.672 5.672 14 C 0.111 3.889 15 C -0.079 4.079 16 C 0.057 3.943 17 C 0.079 3.921 18 N -0.362 5.362 19 N -0.190 5.190 20 N -0.190 5.190 21 N -0.369 5.369 22 C -0.091 4.091 23 C -0.135 4.135 24 C 0.050 3.950 25 F -0.147 7.147 26 H 0.102 0.898 27 H 0.103 0.897 28 H 0.108 0.892 29 H 0.353 0.647 30 H 0.163 0.837 31 H 0.159 0.841 32 H 0.151 0.849 33 H 0.161 0.839 34 H 0.408 0.592 35 H 0.156 0.844 36 H 0.141 0.859 37 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.191 20.699 -2.052 31.903 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 -0.362 6.362 2 C 0.296 3.704 3 C -0.195 4.195 4 C 0.063 3.937 5 O -0.306 6.306 6 O -0.416 6.416 7 C 0.221 3.779 8 C -0.141 4.141 9 C -0.100 4.100 10 C -0.124 4.124 11 C -0.111 4.111 12 C -0.076 4.076 13 N -0.318 5.318 14 C 0.017 3.983 15 C -0.102 4.102 16 C 0.053 3.947 17 C -0.198 4.198 18 N -0.227 5.227 19 N -0.181 5.181 20 N -0.181 5.181 21 N -0.235 5.235 22 C -0.112 4.112 23 C -0.154 4.154 24 C 0.027 3.973 25 F -0.126 7.126 26 H 0.120 0.880 27 H 0.121 0.879 28 H 0.125 0.875 29 H 0.189 0.811 30 H 0.181 0.819 31 H 0.177 0.823 32 H 0.168 0.832 33 H 0.178 0.822 34 H 0.244 0.756 35 H 0.174 0.826 36 H 0.158 0.842 37 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 22.549 21.079 -1.483 30.903 hybrid contribution 0.825 -0.543 -1.141 1.509 sum 23.373 20.536 -2.624 31.224 Atomic orbital electron populations 1.90864 1.13394 1.86708 1.45225 1.20566 0.88588 0.84811 0.76387 1.22268 0.99592 0.92539 1.05087 1.20127 0.92372 0.86839 0.94409 1.95042 1.60532 1.45988 1.29049 1.93457 1.70560 1.37339 1.40265 1.31098 0.82162 0.90500 0.74120 1.21665 0.96777 0.93460 1.02193 1.21229 0.96562 1.00786 0.91456 1.21485 0.99249 0.93450 0.98200 1.21153 0.95117 0.96479 0.98338 1.22972 0.98019 0.95825 0.90766 1.43282 1.10376 1.03973 1.74198 1.17477 0.94997 0.85202 1.00667 1.21240 0.92437 0.98390 0.98094 1.17556 0.90181 0.92451 0.94514 1.23589 0.97803 0.91184 1.07266 1.74913 1.02952 1.29462 1.15371 1.77952 1.13438 1.04248 1.22479 1.77926 1.16586 1.10421 1.13191 1.74844 1.01696 1.26604 1.20343 1.21084 0.94009 0.99499 0.96604 1.20787 0.95754 0.96045 1.02834 1.17395 0.83373 0.95679 1.00814 1.91408 1.41806 1.96619 1.82757 0.88021 0.87874 0.87527 0.81093 0.81931 0.82344 0.83179 0.82199 0.75637 0.82628 0.84156 0.84575 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -0.49 -10.39 12.84 -8.80 -0.11 -10.51 16 2 C 0.51 7.95 7.55 -10.99 -0.08 7.87 16 3 C -0.15 -1.59 5.40 -27.88 -0.15 -1.74 16 4 C 0.13 1.56 3.12 -27.97 -0.09 1.47 16 5 O -0.37 -6.51 13.93 -63.50 -0.88 -7.39 16 6 O -0.58 -9.93 18.54 -56.57 -1.05 -10.98 16 7 C 0.24 2.28 10.28 -38.81 -0.40 1.88 16 8 C -0.12 -0.68 10.09 -39.33 -0.40 -1.07 16 9 C -0.08 -0.19 10.04 -39.59 -0.40 -0.59 16 10 C -0.11 -0.21 10.04 -39.48 -0.40 -0.61 16 11 C -0.09 -0.36 10.04 -39.63 -0.40 -0.76 16 12 C -0.08 -0.60 5.57 -104.36 -0.58 -1.18 16 13 N -0.67 -9.70 5.23 -9.83 -0.05 -9.75 16 14 C 0.11 2.02 6.31 -83.63 -0.53 1.49 16 15 C -0.08 -1.76 8.35 -39.08 -0.33 -2.09 16 16 C 0.06 1.39 5.87 -104.91 -0.62 0.77 16 17 C 0.08 2.33 7.93 -156.43 -1.24 1.09 16 18 N -0.36 -11.48 12.15 32.14 0.39 -11.08 16 19 N -0.19 -6.23 13.45 60.35 0.81 -5.42 16 20 N -0.19 -6.18 13.45 60.35 0.81 -5.37 16 21 N -0.37 -11.41 12.15 32.14 0.39 -11.02 16 22 C -0.09 -1.84 9.69 -39.24 -0.38 -2.22 16 23 C -0.13 -2.26 10.00 -39.59 -0.40 -2.65 16 24 C 0.05 0.84 7.31 -39.20 -0.29 0.55 16 25 F -0.15 -2.21 16.94 2.25 0.04 -2.17 16 26 H 0.10 0.60 8.14 -51.93 -0.42 0.17 16 27 H 0.10 0.94 8.14 -51.93 -0.42 0.52 16 28 H 0.11 1.40 7.95 -51.93 -0.41 0.99 16 29 H 0.35 5.34 9.30 45.56 0.42 5.76 16 30 H 0.16 0.72 8.06 -52.49 -0.42 0.29 16 31 H 0.16 -0.12 8.06 -52.48 -0.42 -0.54 16 32 H 0.15 -0.12 8.06 -52.48 -0.42 -0.54 16 33 H 0.16 0.24 8.06 -52.49 -0.42 -0.19 16 34 H 0.41 4.21 8.66 -40.82 -0.35 3.86 16 35 H 0.16 3.81 6.02 -52.49 -0.32 3.49 16 36 H 0.14 2.79 7.88 -52.48 -0.41 2.38 16 37 H 0.14 1.82 8.06 -52.48 -0.42 1.40 16 LS Contribution 342.66 15.07 5.16 5.16 Total: -1.00 -43.53 342.66 -5.19 -48.72 By element: Atomic # 1 Polarization: 21.63 SS G_CDS: -4.03 Total: 17.60 kcal Atomic # 6 Polarization: 8.86 SS G_CDS: -6.66 Total: 2.20 kcal Atomic # 7 Polarization: -44.99 SS G_CDS: 2.35 Total: -42.63 kcal Atomic # 8 Polarization: -26.83 SS G_CDS: -2.05 Total: -28.87 kcal Atomic # 9 Polarization: -2.21 SS G_CDS: 0.04 Total: -2.17 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -43.53 -5.19 -48.72 kcal The number of atoms in the molecule is 37 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. REAL300019817273.mol2 38 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 202.774 kcal (2) G-P(sol) polarization free energy of solvation -43.532 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 159.242 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.186 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.718 kcal (6) G-S(sol) free energy of system = (1) + (5) 154.056 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.39 seconds