Wall clock time and date at job start Mon Jan 13 2020 19:23:38 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 1.21296 * 1 3 3 C 1.50699 * 119.99900 * 2 1 4 4 C 1.53001 * 109.47176 * 359.97438 * 3 2 1 5 5 C 1.50699 * 109.46797 * 179.97438 * 4 3 2 6 6 C 1.38066 * 120.14660 * 265.02296 * 5 4 3 7 7 C 1.38389 * 120.06123 * 179.97438 * 6 5 4 8 8 C 1.38380 * 120.37911 * 359.50737 * 7 6 5 9 9 C 1.37974 * 120.06696 * 0.78340 * 8 7 6 10 10 C 1.39086 * 120.14475 * 85.00428 * 5 4 3 11 Xx 1.57030 * 132.97351 * 0.04447 * 10 5 4 12 11 O 1.42005 * 126.47319 * 359.97438 * 11 10 5 13 12 O 1.42096 * 107.04431 * 179.71471 * 11 10 5 14 13 C 1.42664 * 108.79010 * 0.26436 * 13 11 10 15 14 N 1.34775 * 119.99462 * 180.02562 * 2 1 3 16 15 C 1.40054 * 120.00305 * 355.52920 * 15 2 1 17 16 C 1.38564 * 120.01946 * 34.66698 * 16 15 2 18 17 C 1.39257 * 119.83368 * 179.81247 * 17 16 15 19 18 C 1.48478 * 120.05866 * 180.20885 * 18 17 16 20 19 N 1.32854 * 126.66057 * 359.92622 * 19 18 17 21 20 N 1.28924 * 107.54903 * 179.83520 * 20 19 18 22 21 N 1.28739 * 109.11058 * 0.42561 * 21 20 19 23 22 N 1.28930 * 109.10507 * 359.73413 * 22 21 20 24 23 C 1.39287 * 119.87821 * 0.43969 * 18 17 16 25 24 C 1.38102 * 120.03935 * 359.79163 * 24 18 17 26 25 C 1.38345 * 120.16531 * 359.97438 * 25 24 18 27 26 F 1.35098 * 119.93961 * 179.97438 * 26 25 24 28 27 H 1.09006 * 109.46652 * 239.99928 * 3 2 1 29 28 H 1.09000 * 109.46728 * 120.00073 * 3 2 1 30 29 H 1.09002 * 109.46701 * 60.00704 * 4 3 2 31 30 H 1.09003 * 109.47360 * 300.00314 * 4 3 2 32 31 H 1.08007 * 119.96744 * 0.02562 * 6 5 4 33 32 H 1.07999 * 119.81764 * 180.02562 * 7 6 5 34 33 H 1.07996 * 119.96292 * 179.88356 * 8 7 6 35 34 H 0.96702 * 113.99672 * 179.71465 * 12 11 10 36 35 H 1.08998 * 109.50686 * 119.97969 * 14 13 11 37 36 H 1.09001 * 109.50263 * 240.06297 * 14 13 11 38 37 H 0.97006 * 119.99613 * 175.53939 * 15 2 1 39 38 H 1.07995 * 120.08255 * 0.02562 * 17 16 15 40 39 H 1.08000 * 119.98093 * 179.77302 * 24 18 17 41 40 H 1.07997 * 119.91387 * 179.97438 * 25 24 18 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 1.2130 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 -0.0006 5 6 1.7257 3.7731 0.0000 6 6 1.9819 4.4253 1.1896 7 6 2.6745 5.6234 1.1882 8 6 3.1235 6.1707 -0.0008 9 6 2.8682 5.5309 -1.1963 10 6 2.1666 4.3257 -1.1978 11 8 1.4190 2.6869 -3.1699 12 8 2.6967 4.8556 -3.4850 13 6 3.2013 5.8746 -2.6234 14 7 1.8867 -1.1673 -0.0005 15 6 1.1896 -2.3783 0.0935 16 6 -0.0548 -2.5099 -0.5017 17 6 -0.7428 -3.7171 -0.4091 18 6 -2.0745 -3.8651 -1.0489 19 7 -2.7313 -2.9377 -1.7372 20 7 -3.8440 -3.4588 -2.1279 21 7 -3.9129 -4.6724 -1.7036 22 7 -2.8429 -4.9487 -1.0395 23 6 -0.1816 -4.7839 0.2888 24 6 1.0568 -4.6456 0.8841 25 6 1.7440 -3.4486 0.7891 26 9 2.9550 -3.3182 1.3737 27 1 2.5931 1.3628 -0.8900 28 1 2.5931 1.3628 0.8900 29 1 0.3453 2.4105 0.8892 30 1 0.3458 2.4101 -0.8908 31 1 1.6421 3.9996 2.1223 32 1 2.8731 6.1300 2.1211 33 1 3.6617 7.1070 0.0057 34 1 1.4510 2.5831 -4.1308 35 1 4.2829 5.9451 -2.7376 36 1 2.7448 6.8297 -2.8832 37 1 2.8546 -1.1685 -0.0659 38 1 -0.4884 -1.6795 -1.0389 39 1 -0.7154 -5.7197 0.3647 40 1 1.4899 -5.4739 1.4251 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019817274.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 19:23:38 Heat of formation + Delta-G solvation = 139.685805 kcal Electronic energy + Delta-G solvation = -31644.555016 eV Core-core repulsion = 26803.892265 eV Total energy + Delta-G solvation = -4840.662751 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 2.44 seconds Orbital eigenvalues (eV) -48.69065 -41.08769 -40.66080 -40.15245 -38.10557 -35.76029 -34.81058 -34.30725 -32.36811 -31.35890 -31.27700 -30.88518 -30.61959 -29.25142 -28.00302 -26.04631 -25.40848 -23.19238 -22.70153 -22.21632 -21.26009 -20.62717 -20.08281 -19.84859 -17.89344 -17.25131 -16.80931 -16.69504 -16.61487 -15.89685 -15.46310 -15.33396 -15.27795 -15.13992 -14.83094 -14.75742 -14.30628 -14.13564 -14.00723 -13.85076 -13.55869 -13.45578 -13.35228 -13.03295 -12.76451 -12.50870 -12.41975 -12.04148 -11.87496 -11.64326 -11.43355 -11.23605 -10.83045 -10.36566 -10.23829 -10.13697 -9.97501 -9.65570 -9.34170 -9.04748 -9.01746 -8.92082 -8.44513 -8.42962 -8.06150 -7.19342 -5.80815 -2.21558 0.11406 0.18211 1.33843 1.60210 2.54116 2.59319 2.93580 3.56313 3.66541 3.74532 3.92008 4.10578 4.20041 4.38836 4.45835 4.47962 4.57818 4.73692 4.76859 4.82100 4.91520 5.07934 5.12015 5.14663 5.18540 5.19591 5.23973 5.33302 5.41049 5.53137 5.61475 5.65124 5.71312 5.82973 5.87702 6.21494 6.22846 6.46647 6.53846 6.54731 6.86264 7.09450 7.28137 7.31427 7.53261 7.88865 7.92826 8.10915 8.48439 11.25443 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.011970 B = 0.002528 C = 0.002265 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2338.693490 B =11071.445978 C =12361.349550 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.502 6.502 2 C 0.511 3.489 3 C -0.131 4.131 4 C -0.072 4.072 5 C -0.077 4.077 6 C -0.085 4.085 7 C -0.098 4.098 8 C -0.105 4.105 9 C -0.078 4.078 10 C 0.256 3.744 11 O -0.526 6.526 12 O -0.467 6.467 13 C 0.092 3.908 14 N -0.669 5.669 15 C 0.108 3.892 16 C -0.079 4.079 17 C 0.058 3.942 18 C 0.078 3.922 19 N -0.361 5.361 20 N -0.189 5.189 21 N -0.190 5.190 22 N -0.369 5.369 23 C -0.090 4.090 24 C -0.135 4.135 25 C 0.051 3.949 26 F -0.147 7.147 27 H 0.103 0.897 28 H 0.099 0.901 29 H 0.097 0.903 30 H 0.105 0.895 31 H 0.163 0.837 32 H 0.152 0.848 33 H 0.160 0.840 34 H 0.358 0.642 35 H 0.067 0.933 36 H 0.067 0.933 37 H 0.410 0.590 38 H 0.157 0.843 39 H 0.141 0.859 40 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.756 20.818 10.904 32.025 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 -0.375 6.375 2 C 0.298 3.702 3 C -0.171 4.171 4 C -0.109 4.109 5 C -0.077 4.077 6 C -0.103 4.103 7 C -0.115 4.115 8 C -0.123 4.123 9 C -0.079 4.079 10 C 0.241 3.759 11 O -0.360 6.360 12 O -0.406 6.406 13 C 0.010 3.990 14 N -0.315 5.315 15 C 0.014 3.986 16 C -0.101 4.101 17 C 0.053 3.947 18 C -0.200 4.200 19 N -0.227 5.227 20 N -0.180 5.180 21 N -0.181 5.181 22 N -0.235 5.235 23 C -0.111 4.111 24 C -0.154 4.154 25 C 0.028 3.972 26 F -0.126 7.126 27 H 0.121 0.879 28 H 0.117 0.883 29 H 0.116 0.884 30 H 0.123 0.877 31 H 0.181 0.819 32 H 0.169 0.831 33 H 0.177 0.823 34 H 0.195 0.805 35 H 0.085 0.915 36 H 0.085 0.915 37 H 0.246 0.754 38 H 0.175 0.825 39 H 0.159 0.841 40 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 19.773 20.725 10.913 30.653 hybrid contribution 1.475 -0.175 -0.629 1.614 sum 21.249 20.551 10.284 31.299 Atomic orbital electron populations 1.90839 1.13493 1.86952 1.46241 1.20645 0.88482 0.84985 0.76081 1.21613 0.99084 0.91199 1.05231 1.20489 0.96699 0.86747 1.06997 1.20630 0.99693 1.00026 0.87383 1.21256 0.99234 0.94961 0.94832 1.21497 0.95855 0.95130 0.99042 1.21080 1.00962 1.01036 0.89205 1.23360 0.96292 0.89844 0.98374 1.30729 1.00646 0.85630 0.58922 1.93476 1.78601 1.37711 1.26198 1.94976 1.78137 1.38145 1.29392 1.20560 0.98749 0.94942 0.84713 1.43262 1.10555 1.03988 1.73717 1.17479 0.94952 0.85304 1.00858 1.21266 0.92444 0.98440 0.97963 1.17563 0.90287 0.92406 0.94415 1.23592 0.97785 0.91179 1.07403 1.74928 1.03069 1.29366 1.15292 1.77961 1.13659 1.04156 1.22265 1.77934 1.16599 1.10664 1.12879 1.74840 1.01633 1.26565 1.20434 1.21100 0.94041 0.99535 0.96413 1.20793 0.95750 0.96022 1.02863 1.17389 0.83405 0.95731 1.00648 1.91410 1.42028 1.96564 1.82568 0.87879 0.88258 0.88410 0.87678 0.81917 0.83056 0.82300 0.80477 0.91531 0.91504 0.75440 0.82541 0.84117 0.84534 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.50 -9.63 13.40 5.54 0.07 -9.56 16 2 C 0.51 7.31 7.67 -10.99 -0.08 7.22 16 3 C -0.13 -1.23 5.68 -27.88 -0.16 -1.39 16 4 C -0.07 -0.71 4.62 -27.88 -0.13 -0.84 16 5 C -0.08 -0.58 5.16 -104.37 -0.54 -1.12 16 6 C -0.09 -0.34 9.68 -39.59 -0.38 -0.72 16 7 C -0.10 -0.24 10.04 -39.47 -0.40 -0.64 16 8 C -0.10 -0.37 10.04 -39.63 -0.40 -0.77 16 9 C -0.08 -0.58 6.31 -104.35 -0.66 -1.24 16 10 C 0.26 2.53 9.97 -38.81 -0.39 2.14 16 11 O -0.53 -8.45 17.75 -56.57 -1.00 -9.45 16 12 O -0.47 -7.18 15.05 -56.57 -0.85 -8.03 16 13 C 0.09 0.89 7.74 35.92 0.28 1.17 16 14 N -0.67 -9.22 5.22 -9.83 -0.05 -9.27 16 15 C 0.11 1.89 6.31 -83.63 -0.53 1.36 16 16 C -0.08 -1.71 8.35 -39.08 -0.33 -2.04 16 17 C 0.06 1.36 5.87 -104.91 -0.62 0.75 16 18 C 0.08 2.26 7.93 -156.43 -1.24 1.02 16 19 N -0.36 -11.37 12.15 32.14 0.39 -10.98 16 20 N -0.19 -6.17 13.45 60.35 0.81 -5.35 16 21 N -0.19 -6.11 13.46 60.35 0.81 -5.30 16 22 N -0.37 -11.26 12.15 32.14 0.39 -10.87 16 23 C -0.09 -1.76 9.69 -39.24 -0.38 -2.15 16 24 C -0.13 -2.17 10.01 -39.59 -0.40 -2.56 16 25 C 0.05 0.81 7.31 -39.20 -0.29 0.52 16 26 F -0.15 -2.08 16.95 2.25 0.04 -2.04 16 27 H 0.10 0.96 8.14 -51.93 -0.42 0.54 16 28 H 0.10 0.59 8.14 -51.93 -0.42 0.16 16 29 H 0.10 0.87 8.01 -51.93 -0.42 0.46 16 30 H 0.10 1.41 7.29 -51.93 -0.38 1.03 16 31 H 0.16 0.27 8.06 -52.48 -0.42 -0.15 16 32 H 0.15 -0.07 8.06 -52.49 -0.42 -0.49 16 33 H 0.16 0.11 8.06 -52.49 -0.42 -0.32 16 34 H 0.36 4.88 9.30 45.56 0.42 5.30 16 35 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 36 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 37 H 0.41 4.15 8.66 -40.82 -0.35 3.80 16 38 H 0.16 3.79 6.02 -52.49 -0.32 3.48 16 39 H 0.14 2.72 7.88 -52.49 -0.41 2.31 16 40 H 0.14 1.74 8.06 -52.49 -0.42 1.32 16 LS Contribution 363.91 15.07 5.48 5.48 Total: -1.00 -41.61 363.91 -5.37 -46.98 By element: Atomic # 1 Polarization: 22.50 SS G_CDS: -4.84 Total: 17.66 kcal Atomic # 6 Polarization: 7.36 SS G_CDS: -6.63 Total: 0.73 kcal Atomic # 7 Polarization: -44.13 SS G_CDS: 2.35 Total: -41.78 kcal Atomic # 8 Polarization: -25.26 SS G_CDS: -1.78 Total: -27.04 kcal Atomic # 9 Polarization: -2.08 SS G_CDS: 0.04 Total: -2.04 kcal Total LS contribution 5.48 Total: 5.48 kcal Total: -41.61 -5.37 -46.98 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. REAL300019817274.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 186.670 kcal (2) G-P(sol) polarization free energy of solvation -41.614 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 145.056 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.370 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.984 kcal (6) G-S(sol) free energy of system = (1) + (5) 139.686 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.44 seconds