Wall clock time and date at job start Mon Jan 13 2020 21:47:40 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 1.22216 * 1 3 3 O 1.22219 * 120.00005 * 2 1 4 4 C 1.48158 * 119.99931 * 179.97438 * 2 1 3 5 5 C 1.39320 * 119.57657 * 0.02562 * 4 2 1 6 6 C 1.38551 * 119.18064 * 179.97438 * 5 4 2 7 7 C 1.39783 * 118.35465 * 359.97438 * 6 5 4 8 8 C 1.48023 * 120.45451 * 179.97438 * 7 6 5 9 9 O 1.21531 * 120.00519 * 359.97438 * 8 7 6 10 10 N 1.34786 * 119.99965 * 180.02562 * 8 7 6 11 11 C 1.39566 * 119.99854 * 184.55219 * 10 8 7 12 12 C 1.37873 * 119.65343 * 144.78341 * 11 10 8 13 13 C 1.40278 * 119.56571 * 179.97438 * 12 11 10 14 14 C 1.40774 * 120.96107 * 180.02562 * 13 12 11 15 15 C 1.35729 * 119.99117 * 179.97438 * 14 13 12 16 16 C 1.40469 * 120.84232 * 359.97438 * 15 14 13 17 Xx 1.56999 * 119.71849 * 180.02562 * 16 15 14 18 17 O 1.42008 * 119.99760 * 359.97438 * 17 16 15 19 18 O 1.41994 * 120.00196 * 180.02562 * 17 16 15 20 19 C 1.38434 * 120.56285 * 359.78931 * 16 15 14 21 20 C 1.40172 * 119.50356 * 0.41997 * 20 16 15 22 21 C 1.40768 * 120.99247 * 179.86073 * 21 20 16 23 22 C 1.35846 * 119.91194 * 179.78288 * 22 21 20 24 23 C 1.39832 * 119.08557 * 0.25292 * 7 6 5 25 24 N 1.31330 * 120.73201 * 359.45188 * 24 7 6 26 25 H 1.08002 * 120.40844 * 0.02562 * 5 4 2 27 26 H 1.08000 * 120.81717 * 179.97438 * 6 5 4 28 27 H 0.96998 * 119.99677 * 4.55054 * 10 8 7 29 28 H 1.08004 * 120.21713 * 359.97438 * 12 11 10 30 29 H 1.08003 * 120.00487 * 359.94676 * 14 13 12 31 30 H 1.07997 * 119.57675 * 180.02562 * 15 14 13 32 31 H 0.96703 * 113.99835 * 179.97438 * 18 17 16 33 32 H 0.96701 * 113.99940 * 179.97438 * 19 17 16 34 33 H 1.08003 * 120.24993 * 180.02562 * 20 16 15 35 34 H 1.08002 * 120.04069 * 359.72110 * 22 21 20 36 35 H 1.07999 * 119.55938 * 179.97438 * 23 22 21 37 36 H 1.08009 * 119.63225 * 179.72200 * 24 7 6 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 1.2222 0.0000 0.0000 3 8 1.8333 1.0585 0.0000 4 6 1.9629 -1.2831 0.0006 5 6 1.2574 -2.4844 0.0006 6 6 1.9584 -3.6795 0.0006 7 6 3.3554 -3.6298 0.0000 8 6 4.1506 -4.8782 0.0006 9 8 3.5894 -5.9562 0.0020 10 7 5.4972 -4.8196 0.0006 11 6 6.2468 -5.9930 -0.0949 12 6 7.4365 -5.9876 -0.7917 13 6 8.1887 -7.1679 -0.8860 14 6 9.4076 -7.1956 -1.5896 15 6 10.1198 -8.3484 -1.6679 16 6 9.6574 -9.5237 -1.0531 17 8 11.7290 -10.8435 -1.8762 18 8 10.0407 -12.0340 -0.5413 19 6 8.4650 -9.5280 -0.3498 20 6 7.7120 -8.3491 -0.2606 21 6 6.4937 -8.3188 0.4441 22 6 5.7838 -7.1631 0.5203 23 6 3.9912 -2.3844 0.0049 24 7 3.2910 -1.2733 -0.0009 25 1 0.1774 -2.4842 -0.0003 26 1 1.4384 -4.6261 0.0010 27 1 5.9452 -3.9618 0.0668 28 1 7.7870 -5.0807 -1.2618 29 1 9.7759 -6.2997 -2.0674 30 1 11.0543 -8.3619 -2.2090 31 1 12.1776 -11.7001 -1.8864 32 1 10.6278 -12.7929 -0.6619 33 1 8.1145 -10.4345 0.1212 34 1 6.1235 -9.2135 0.9226 35 1 4.8497 -7.1464 1.0620 36 1 5.0702 -2.3356 0.0091 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300009850686.mol2 37 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 21:47:40 Heat of formation + Delta-G solvation = 40.981105 kcal Electronic energy + Delta-G solvation = -26465.228136 eV Core-core repulsion = 22115.265410 eV Total energy + Delta-G solvation = -4349.962727 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.098 amu Computer time = 3.12 seconds Orbital eigenvalues (eV) -41.62196 -40.56609 -39.29903 -37.31557 -36.79357 -35.02645 -33.42803 -32.79733 -32.20593 -32.01597 -31.63835 -31.27629 -30.59272 -29.06395 -25.23266 -24.33602 -23.34527 -23.08571 -22.85690 -21.25457 -19.20065 -18.75066 -18.41789 -17.45732 -16.85919 -16.32813 -15.84971 -15.53730 -15.45734 -15.27962 -15.11585 -14.75326 -14.56953 -14.40956 -14.12066 -13.99218 -13.89860 -13.75749 -13.34613 -13.17430 -12.95622 -12.68476 -12.61182 -12.40241 -12.31448 -11.83888 -11.15766 -10.64663 -10.41698 -10.33182 -10.27047 -9.65673 -9.24779 -9.17197 -9.13847 -8.78696 -8.52888 -7.97021 -7.81390 -7.61327 -5.50075 -2.23332 -0.53804 -0.08119 0.67860 1.08181 1.58405 1.90263 2.44295 2.62815 3.16534 3.54969 3.66836 3.84747 3.92883 4.00845 4.17488 4.19050 4.41789 4.55905 4.64771 4.76813 4.85759 4.90402 4.96490 5.05849 5.20896 5.26750 5.29596 5.35565 5.46921 5.61047 5.64655 5.74576 5.76077 5.90448 5.97251 6.18985 6.25423 6.46184 6.83268 6.98647 7.28400 7.46422 7.63748 8.35080 10.09893 10.56423 Molecular weight = 324.10amu Principal moments of inertia in cm(-1) A = 0.037216 B = 0.002136 C = 0.002039 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 752.180231 B =13106.517174 C =13729.712503 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.528 3.472 3 O -0.651 6.651 4 C 0.114 3.886 5 C -0.147 4.147 6 C -0.024 4.024 7 C -0.221 4.221 8 C 0.579 3.421 9 O -0.517 6.517 10 N -0.675 5.675 11 C 0.190 3.810 12 C -0.143 4.143 13 C -0.030 4.030 14 C -0.056 4.056 15 C -0.112 4.112 16 C 0.318 3.682 17 O -0.679 6.679 18 O -0.681 6.681 19 C -0.080 4.080 20 C -0.038 4.038 21 C -0.075 4.075 22 C -0.098 4.098 23 C 0.124 3.876 24 N -0.447 5.447 25 H 0.151 0.849 26 H 0.143 0.857 27 H 0.418 0.582 28 H 0.147 0.853 29 H 0.171 0.829 30 H 0.172 0.828 31 H 0.331 0.669 32 H 0.332 0.668 33 H 0.177 0.823 34 H 0.146 0.854 35 H 0.156 0.844 36 H 0.149 0.851 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.563 -18.111 -0.495 24.548 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 -0.587 6.587 2 C 0.360 3.640 3 O -0.563 6.563 4 C -0.023 4.023 5 C -0.167 4.167 6 C -0.050 4.050 7 C -0.226 4.226 8 C 0.369 3.631 9 O -0.392 6.392 10 N -0.320 5.320 11 C 0.094 3.906 12 C -0.164 4.164 13 C -0.031 4.031 14 C -0.073 4.073 15 C -0.130 4.130 16 C 0.308 3.692 17 O -0.508 6.508 18 O -0.511 6.511 19 C -0.097 4.097 20 C -0.039 4.039 21 C -0.094 4.094 22 C -0.117 4.117 23 C -0.038 4.038 24 N -0.158 5.158 25 H 0.169 0.831 26 H 0.161 0.839 27 H 0.256 0.744 28 H 0.165 0.835 29 H 0.188 0.812 30 H 0.189 0.811 31 H 0.166 0.834 32 H 0.166 0.834 33 H 0.194 0.806 34 H 0.164 0.836 35 H 0.173 0.827 36 H 0.166 0.834 Dipole moment (debyes) X Y Z Total from point charges 15.437 -16.323 -0.396 22.470 hybrid contribution 1.356 -2.821 -0.168 3.135 sum 16.792 -19.144 -0.565 25.472 Atomic orbital electron populations 1.90777 1.16312 1.89271 1.62325 1.16572 0.85565 0.83832 0.78023 1.90764 1.73770 1.32263 1.59544 1.25266 0.89526 1.00512 0.86970 1.22507 1.02893 0.91678 0.99640 1.21670 0.92113 0.99316 0.91940 1.20650 0.95243 0.93220 1.13501 1.18435 0.80832 0.89409 0.74401 1.90744 1.70627 1.29900 1.47958 1.43528 1.06618 1.08695 1.73132 1.17869 0.91326 0.87283 0.94149 1.20906 0.95917 0.98185 1.01386 1.18030 0.94810 0.93145 0.97127 1.21003 0.92390 0.95466 0.98489 1.21076 1.04127 0.86247 1.01538 1.28304 0.81253 0.56501 1.03110 1.93498 1.47999 1.28867 1.80421 1.93491 1.45660 1.31640 1.80280 1.21732 0.90187 0.99867 0.97949 1.17635 0.95552 0.89172 1.01507 1.20939 0.91803 0.99174 0.97442 1.21265 1.01062 0.91152 0.98264 1.23027 0.99800 0.87203 0.93807 1.68009 1.08799 1.28829 1.10126 0.83099 0.83935 0.74377 0.83540 0.81194 0.81084 0.83383 0.83350 0.80620 0.83587 0.82654 0.83433 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -22.30 17.21 -20.47 -0.35 -22.65 16 2 C 0.53 16.58 8.05 34.80 0.28 16.86 16 3 O -0.65 -22.44 17.78 -20.47 -0.36 -22.80 16 4 C 0.11 2.82 6.75 -82.97 -0.56 2.26 16 5 C -0.15 -2.95 9.62 -39.06 -0.38 -3.33 16 6 C -0.02 -0.39 9.71 -38.89 -0.38 -0.77 16 7 C -0.22 -3.19 5.90 -104.71 -0.62 -3.81 16 8 C 0.58 6.92 7.62 -12.24 -0.09 6.82 16 9 O -0.52 -7.18 13.81 5.34 0.07 -7.11 16 10 N -0.67 -5.50 5.26 -10.69 -0.06 -5.56 16 11 C 0.19 1.42 6.28 -83.78 -0.53 0.89 16 12 C -0.14 -0.75 9.69 -38.95 -0.38 -1.13 16 13 C -0.03 -0.16 5.74 -106.77 -0.61 -0.78 16 14 C -0.06 -0.21 9.73 -39.52 -0.38 -0.60 16 15 C -0.11 -0.68 9.65 -39.64 -0.38 -1.06 16 16 C 0.32 2.88 9.78 -38.67 -0.38 2.50 16 17 O -0.68 -10.40 17.20 -57.73 -0.99 -11.39 16 18 O -0.68 -10.56 17.19 -57.73 -0.99 -11.55 16 19 C -0.08 -0.57 9.49 -38.78 -0.37 -0.94 16 20 C -0.04 -0.24 5.74 -106.81 -0.61 -0.85 16 21 C -0.08 -0.46 9.74 -39.48 -0.38 -0.85 16 22 C -0.10 -0.77 8.59 -39.75 -0.34 -1.11 16 23 C 0.12 1.92 10.71 -17.17 -0.18 1.73 16 24 N -0.45 -9.79 10.06 -9.50 -0.10 -9.89 16 25 H 0.15 2.99 7.62 -52.49 -0.40 2.58 16 26 H 0.14 1.96 7.73 -52.49 -0.41 1.55 16 27 H 0.42 2.33 6.89 -40.82 -0.28 2.05 16 28 H 0.15 0.39 8.06 -52.48 -0.42 -0.03 16 29 H 0.17 0.09 8.06 -52.48 -0.42 -0.34 16 30 H 0.17 0.98 7.73 -52.49 -0.41 0.57 16 31 H 0.33 4.18 8.90 45.56 0.41 4.59 16 32 H 0.33 4.23 8.90 45.56 0.41 4.64 16 33 H 0.18 1.20 7.73 -52.48 -0.41 0.79 16 34 H 0.15 0.60 8.06 -52.49 -0.42 0.18 16 35 H 0.16 1.42 6.18 -52.49 -0.32 1.10 16 36 H 0.15 1.51 6.43 -52.48 -0.34 1.17 16 LS Contribution 333.58 15.07 5.03 5.03 Total: -1.00 -44.16 333.58 -7.07 -51.23 By element: Atomic # 1 Polarization: 21.87 SS G_CDS: -3.02 Total: 18.86 kcal Atomic # 6 Polarization: 22.14 SS G_CDS: -6.30 Total: 15.84 kcal Atomic # 7 Polarization: -15.30 SS G_CDS: -0.15 Total: -15.45 kcal Atomic # 8 Polarization: -72.88 SS G_CDS: -2.63 Total: -75.51 kcal Total LS contribution 5.03 Total: 5.03 kcal Total: -44.16 -7.07 -51.23 kcal The number of atoms in the molecule is 36 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. REAL300009850686.mol2 37 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 92.212 kcal (2) G-P(sol) polarization free energy of solvation -44.164 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 48.048 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.067 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.231 kcal (6) G-S(sol) free energy of system = (1) + (5) 40.981 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.13 seconds