Wall clock time and date at job start Mon Jan 13 2020 20:58:13 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 C 2 2 C 1.52998 * 1 3 3 C 1.52997 * 109.47217 * 2 1 4 4 C 1.50709 * 109.47156 * 239.99975 * 2 1 3 5 5 O 1.21915 * 119.99950 * 240.00179 * 4 2 1 6 6 O 1.21922 * 119.99398 * 59.99833 * 4 2 1 7 7 C 1.50700 * 109.47121 * 120.00398 * 2 1 3 8 8 C 1.38361 * 119.85601 * 180.02562 * 7 2 1 9 9 C 1.37955 * 120.15061 * 179.97438 * 8 7 2 10 10 C 1.39577 * 119.84733 * 359.97438 * 9 8 7 11 11 C 1.47848 * 120.14244 * 179.97438 * 10 9 8 12 12 O 1.21548 * 120.00067 * 187.98633 * 11 10 9 13 13 N 1.34776 * 119.99958 * 7.97955 * 11 10 9 14 14 C 1.47288 * 125.79461 * 354.89112 * 13 11 10 15 15 C 1.54319 * 107.30941 * 178.92105 * 14 13 11 16 16 C 1.55152 * 102.94434 * 337.82161 * 15 14 13 17 Xx 1.56999 * 111.00877 * 153.57394 * 16 15 14 18 17 O 1.42002 * 119.99952 * 246.34603 * 17 16 15 19 18 O 1.41999 * 120.00134 * 66.34938 * 17 16 15 20 19 C 1.47424 * 125.64898 * 174.88766 * 13 11 10 21 20 C 1.39571 * 119.71402 * 0.25213 * 10 9 8 22 21 C 1.37953 * 119.85319 * 359.51618 * 21 10 9 23 22 H 1.09001 * 109.47164 * 299.99768 * 1 2 3 24 23 H 1.08998 * 109.47288 * 59.99881 * 1 2 3 25 24 H 1.09005 * 109.47087 * 180.02562 * 1 2 3 26 25 H 1.08998 * 109.46976 * 179.97438 * 3 2 1 27 26 H 1.08998 * 109.47088 * 300.00241 * 3 2 1 28 27 H 1.09001 * 109.46864 * 60.00048 * 3 2 1 29 28 H 1.07997 * 119.92304 * 359.97438 * 8 7 2 30 29 H 1.07991 * 120.07853 * 179.97438 * 9 8 7 31 30 H 1.08998 * 109.85546 * 59.49936 * 14 13 11 32 31 H 1.09007 * 110.00403 * 298.42850 * 14 13 11 33 32 H 1.09001 * 110.72581 * 219.45279 * 15 14 13 34 33 H 1.09010 * 110.86968 * 96.24802 * 15 14 13 35 34 H 1.09007 * 111.00608 * 277.42770 * 16 15 14 36 35 H 0.96699 * 114.00257 * 179.97438 * 18 17 16 37 36 H 0.96700 * 113.99923 * 180.02562 * 19 17 16 38 37 H 1.09002 * 110.36810 * 85.26558 * 20 13 11 39 38 H 1.08995 * 110.37128 * 323.05661 * 20 13 11 40 39 H 1.08008 * 120.07278 * 179.72650 * 21 10 9 41 40 H 1.08002 * 119.93058 * 180.22781 * 22 21 10 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0324 -0.7105 -1.2305 5 8 2.7332 -1.7017 -1.1187 6 8 1.7377 -0.2938 -2.3378 7 6 2.0323 -0.7105 1.2304 8 6 3.3933 -0.8347 1.4467 9 6 3.8598 -1.4835 2.5712 10 6 2.9554 -2.0147 3.4922 11 6 3.4482 -2.7117 4.6993 12 8 2.6679 -3.2982 5.4235 13 7 4.7627 -2.6969 4.9966 14 6 5.8288 -2.1208 4.1594 15 6 7.1604 -2.3122 4.9155 16 6 6.7028 -2.4778 6.3887 17 8 7.3876 -4.5988 7.7090 18 8 9.0419 -2.7965 7.4553 19 6 5.3741 -3.2555 6.2162 20 6 1.5838 -1.8900 3.2657 21 6 1.1306 -1.2347 2.1395 22 1 -0.3633 0.5138 0.8900 23 1 -0.3634 0.5138 -0.8899 24 1 -0.3633 -1.0277 0.0005 25 1 3.1300 1.4424 0.0005 26 1 1.6766 1.9563 -0.8899 27 1 1.6766 1.9563 0.8900 28 1 4.0919 -0.4229 0.7335 29 1 4.9223 -1.5802 2.7386 30 1 5.6419 -1.0587 4.0009 31 1 5.8696 -2.6370 3.2001 32 1 7.7962 -1.4337 4.8055 33 1 7.6781 -3.2070 4.5697 34 1 6.5299 -1.5080 6.8555 35 1 8.0934 -5.0395 8.2016 36 1 9.6118 -3.3854 7.9688 37 1 5.5715 -4.3198 6.0883 38 1 4.7242 -3.0916 7.0757 39 1 0.8789 -2.3028 3.9723 40 1 0.0695 -1.1344 1.9649 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009356170.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 20:58:13 Heat of formation + Delta-G solvation = -21.070934 kcal Electronic energy + Delta-G solvation = -25631.989083 eV Core-core repulsion = 21647.505475 eV Total energy + Delta-G solvation = -3984.483608 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.149 amu Computer time = 1.69 seconds Orbital eigenvalues (eV) -40.99501 -39.28658 -37.99248 -37.05101 -34.10272 -32.49835 -32.31605 -31.86530 -31.34592 -31.06795 -30.19476 -28.89898 -26.73083 -25.20108 -23.16379 -22.51602 -21.52217 -21.03286 -20.21250 -17.74667 -17.49891 -16.94950 -16.30761 -15.49220 -15.09111 -14.75684 -14.68142 -14.47199 -14.41213 -14.14611 -13.88530 -13.74959 -13.63840 -13.38128 -13.13686 -12.83901 -12.58546 -12.45304 -12.19953 -12.00986 -11.94260 -11.59797 -11.52623 -11.31525 -10.84742 -10.41358 -10.11661 -10.06498 -9.99343 -9.97933 -9.42511 -8.91531 -8.66177 -8.47988 -7.67076 -7.61663 -7.06056 -5.29086 -1.85799 1.06850 1.74908 2.22296 2.76913 2.98953 3.16185 3.56634 3.69249 4.10841 4.25219 4.33990 4.73175 4.81736 4.92610 5.01201 5.03810 5.15827 5.17289 5.28864 5.30617 5.42261 5.68530 5.73100 5.84678 5.93000 6.08011 6.21788 6.23205 6.36405 6.40489 6.48196 6.53464 6.58079 6.75973 6.83194 6.89967 6.96910 7.20521 7.28367 7.52787 7.70283 7.78169 10.42355 10.82130 Molecular weight = 293.15amu Principal moments of inertia in cm(-1) A = 0.026785 B = 0.003678 C = 0.003433 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1045.101909 B = 7610.538159 C = 8153.961098 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.123 4.123 2 C -0.117 4.117 3 C -0.115 4.115 4 C 0.508 3.492 5 O -0.686 6.686 6 O -0.689 6.689 7 C 0.016 3.984 8 C -0.090 4.090 9 C -0.124 4.124 10 C -0.165 4.165 11 C 0.594 3.406 12 O -0.524 6.524 13 N -0.624 5.624 14 C 0.094 3.906 15 C -0.177 4.177 16 C 0.375 3.625 17 O -0.709 6.709 18 O -0.714 6.714 19 C 0.067 3.933 20 C -0.057 4.057 21 C -0.141 4.141 22 H 0.045 0.955 23 H 0.062 0.938 24 H 0.050 0.950 25 H 0.048 0.952 26 H 0.063 0.937 27 H 0.042 0.958 28 H 0.126 0.874 29 H 0.145 0.855 30 H 0.108 0.892 31 H 0.115 0.885 32 H 0.129 0.871 33 H 0.134 0.866 34 H 0.177 0.823 35 H 0.329 0.671 36 H 0.328 0.672 37 H 0.121 0.879 38 H 0.121 0.879 39 H 0.128 0.872 40 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.463 3.228 14.421 15.755 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 -0.181 4.181 2 C -0.119 4.119 3 C -0.172 4.172 4 C 0.342 3.658 5 O -0.601 6.601 6 O -0.605 6.605 7 C 0.016 3.984 8 C -0.108 4.108 9 C -0.142 4.142 10 C -0.168 4.168 11 C 0.387 3.613 12 O -0.399 6.399 13 N -0.363 5.363 14 C -0.028 4.028 15 C -0.214 4.214 16 C 0.348 3.652 17 O -0.539 6.539 18 O -0.544 6.544 19 C -0.054 4.054 20 C -0.076 4.076 21 C -0.159 4.159 22 H 0.064 0.936 23 H 0.081 0.919 24 H 0.069 0.931 25 H 0.067 0.933 26 H 0.082 0.918 27 H 0.061 0.939 28 H 0.144 0.856 29 H 0.162 0.838 30 H 0.126 0.874 31 H 0.132 0.868 32 H 0.147 0.853 33 H 0.152 0.848 34 H 0.194 0.806 35 H 0.163 0.837 36 H 0.162 0.838 37 H 0.139 0.861 38 H 0.139 0.861 39 H 0.146 0.854 40 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 4.042 3.512 13.649 14.662 hybrid contribution 1.197 -0.970 1.131 1.912 sum 5.239 2.542 14.781 15.886 Atomic orbital electron populations 1.21655 0.94347 1.01151 1.00912 1.21164 0.96687 0.96895 0.97184 1.21544 1.00348 0.94397 1.00935 1.17859 0.79680 0.82851 0.85400 1.90651 1.47315 1.32360 1.89762 1.90641 1.67984 1.73608 1.28230 1.20146 0.93346 0.92108 0.92801 1.20916 0.95732 0.98578 0.95596 1.22278 1.00223 0.97393 0.94309 1.19320 0.94803 1.06717 0.95999 1.18281 0.78656 0.79099 0.85262 1.90796 1.53908 1.43588 1.51637 1.48409 1.06432 1.61418 1.20059 1.23080 0.82292 1.01828 0.95559 1.24032 0.99544 1.08207 0.89626 1.33098 0.69950 0.78746 0.83385 1.93437 1.36055 1.45612 1.78747 1.93453 1.40353 1.42747 1.77851 1.22760 0.90129 1.02075 0.90426 1.21061 0.93677 0.95936 0.96888 1.21192 1.00365 1.00023 0.94291 0.93625 0.91918 0.93116 0.93283 0.91804 0.93887 0.85592 0.83819 0.87412 0.86778 0.85257 0.84846 0.80634 0.83664 0.83789 0.86087 0.86101 0.85375 0.85217 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.12 -2.45 7.04 37.16 0.26 -2.19 16 2 C -0.12 -2.63 0.77 -156.81 -0.12 -2.75 16 3 C -0.11 -2.23 8.20 37.16 0.30 -1.92 16 4 C 0.51 15.29 6.58 36.01 0.24 15.53 16 5 O -0.69 -22.41 16.00 -20.22 -0.32 -22.74 16 6 O -0.69 -23.09 17.67 -20.23 -0.36 -23.45 16 7 C 0.02 0.33 4.39 -104.53 -0.46 -0.13 16 8 C -0.09 -1.65 7.90 -39.64 -0.31 -1.96 16 9 C -0.12 -1.76 8.61 -39.19 -0.34 -2.09 16 10 C -0.17 -2.45 5.87 -104.97 -0.62 -3.06 16 11 C 0.59 8.00 7.81 -12.33 -0.10 7.90 16 12 O -0.52 -8.67 16.67 5.32 0.09 -8.58 16 13 N -0.62 -5.67 3.34 -174.34 -0.58 -6.26 16 14 C 0.09 0.52 4.88 -2.92 -0.01 0.51 16 15 C -0.18 -0.74 6.95 -24.90 -0.17 -0.91 16 16 C 0.38 2.36 6.78 -24.58 -0.17 2.19 16 17 O -0.71 -10.93 16.51 -57.73 -0.95 -11.88 16 18 O -0.71 -10.81 17.78 -57.73 -1.03 -11.84 16 19 C 0.07 0.55 6.12 -2.53 -0.02 0.54 16 20 C -0.06 -0.91 9.59 -39.19 -0.38 -1.28 16 21 C -0.14 -2.47 8.96 -39.64 -0.36 -2.82 16 22 H 0.04 0.73 7.50 -51.93 -0.39 0.34 16 23 H 0.06 1.29 8.09 -51.93 -0.42 0.87 16 24 H 0.05 1.01 7.50 -51.93 -0.39 0.62 16 25 H 0.05 0.91 7.37 -51.93 -0.38 0.53 16 26 H 0.06 1.28 8.09 -51.93 -0.42 0.86 16 27 H 0.04 0.69 8.14 -51.93 -0.42 0.26 16 28 H 0.13 2.38 7.50 -52.49 -0.39 1.99 16 29 H 0.14 1.39 2.78 -56.29 -0.16 1.23 16 30 H 0.11 0.43 6.69 -51.93 -0.35 0.09 16 31 H 0.11 0.66 6.80 -51.92 -0.35 0.31 16 32 H 0.13 0.26 8.14 -51.93 -0.42 -0.16 16 33 H 0.13 0.65 8.14 -51.92 -0.42 0.23 16 34 H 0.18 0.42 8.14 -51.93 -0.42 0.00 16 35 H 0.33 4.44 8.90 45.56 0.41 4.85 16 36 H 0.33 4.36 8.90 45.56 0.41 4.77 16 37 H 0.12 1.23 7.48 -51.93 -0.39 0.84 16 38 H 0.12 0.99 8.09 -51.93 -0.42 0.57 16 39 H 0.13 1.89 7.67 -52.48 -0.40 1.48 16 40 H 0.13 2.07 5.87 -52.49 -0.31 1.77 16 LS Contribution 330.22 15.07 4.98 4.98 Total: -1.00 -44.72 330.22 -6.07 -50.78 By element: Atomic # 1 Polarization: 27.10 SS G_CDS: -5.65 Total: 21.45 kcal Atomic # 6 Polarization: 9.77 SS G_CDS: -2.24 Total: 7.53 kcal Atomic # 7 Polarization: -5.67 SS G_CDS: -0.58 Total: -6.26 kcal Atomic # 8 Polarization: -75.92 SS G_CDS: -2.57 Total: -78.49 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -44.72 -6.07 -50.78 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. REAL300009356170.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 29.713 kcal (2) G-P(sol) polarization free energy of solvation -44.716 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -15.003 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.068 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.784 kcal (6) G-S(sol) free energy of system = (1) + (5) -21.071 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.69 seconds