Wall clock time and date at job start Mon Jan 13 2020 22:38:13 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 O 2 2 C 1.21924 * 1 3 3 O 1.21928 * 119.99934 * 2 1 4 4 C 1.50704 * 120.00197 * 180.02562 * 2 1 3 5 5 O 1.42898 * 109.46721 * 0.02562 * 4 2 1 6 6 C 1.35711 * 117.00037 * 180.02562 * 5 4 2 7 7 C 1.38992 * 119.90731 * 359.71788 * 6 5 4 8 8 C 1.37712 * 120.08932 * 180.27681 * 7 6 5 9 9 C 1.39730 * 119.90924 * 0.02562 * 8 7 6 10 10 C 1.47595 * 120.08956 * 180.02562 * 9 8 7 11 11 O 1.21581 * 120.00078 * 309.32636 * 10 9 8 12 12 N 1.34782 * 120.00174 * 129.32463 * 10 9 8 13 13 C 1.46930 * 120.62673 * 3.50343 * 12 10 9 14 14 C 1.52758 * 109.00968 * 233.58462 * 13 12 10 15 15 C 1.53042 * 109.38454 * 305.59440 * 14 13 12 16 16 C 1.53033 * 109.53967 * 61.23893 * 15 14 13 17 Xx 1.57004 * 109.49990 * 178.68490 * 16 15 14 18 17 O 1.41991 * 120.00367 * 179.83545 * 17 16 15 19 18 O 1.41999 * 119.99451 * 359.83841 * 17 16 15 20 19 C 1.46925 * 120.63469 * 183.79145 * 12 10 9 21 20 C 1.39744 * 119.82444 * 0.02562 * 9 8 7 22 21 C 1.37707 * 119.90974 * 359.97438 * 21 9 8 23 22 H 1.08996 * 109.46947 * 239.99760 * 4 2 1 24 23 H 1.09006 * 109.47074 * 119.99417 * 4 2 1 25 24 H 1.08008 * 119.96145 * 0.25674 * 7 6 5 26 25 H 1.07999 * 120.04672 * 179.97438 * 8 7 6 27 26 H 1.09003 * 109.58776 * 353.42252 * 13 12 10 28 27 H 1.09000 * 109.58136 * 113.84601 * 13 12 10 29 28 H 1.08998 * 109.56659 * 185.55133 * 14 13 12 30 29 H 1.09002 * 109.35971 * 65.50435 * 14 13 12 31 30 H 1.08998 * 109.45655 * 301.21769 * 15 14 13 32 31 H 1.08998 * 109.44636 * 181.25225 * 15 14 13 33 32 H 1.08999 * 109.49965 * 58.58331 * 16 15 14 34 33 H 0.96704 * 114.00490 * 180.02562 * 18 17 16 35 34 H 0.96704 * 114.00043 * 179.97438 * 19 17 16 36 35 H 1.09003 * 109.58361 * 246.15676 * 20 12 10 37 36 H 1.09006 * 109.58261 * 6.57147 * 20 12 10 38 37 H 1.07997 * 120.04372 * 180.02562 * 21 9 8 39 38 H 1.08001 * 119.95546 * 179.97438 * 22 21 9 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3912 -0.0017 6 6 1.5628 -3.6453 -0.0018 7 6 2.9410 -3.8252 -0.0068 8 6 3.4714 -5.0961 -0.0126 9 6 2.6219 -6.2056 -0.0141 10 6 3.1860 -7.5695 -0.0198 11 8 4.0330 -7.8736 -0.8374 12 7 2.7622 -8.4778 0.8812 13 6 1.6855 -8.1495 1.8255 14 6 2.1664 -8.4344 3.2472 15 6 2.6617 -9.8798 3.3357 16 6 3.8382 -10.0773 2.3773 17 8 5.4602 -11.9782 1.6943 18 8 3.7520 -12.4567 3.3978 19 6 3.3724 -9.8130 0.9421 20 6 1.2368 -6.0204 -0.0102 21 6 0.7144 -4.7462 -0.0043 22 1 2.5995 -1.3632 0.8893 23 1 2.5994 -1.3625 -0.8907 24 1 3.5971 -2.9672 -0.0064 25 1 4.5424 -5.2352 -0.0169 26 1 1.4275 -7.0944 1.7331 27 1 0.8104 -8.7621 1.6091 28 1 1.3437 -8.2881 3.9470 29 1 2.9814 -7.7547 3.4960 30 1 1.8532 -10.5579 3.0629 31 1 2.9843 -10.0909 4.3552 32 1 4.6375 -9.3821 2.6342 33 1 5.7138 -12.9007 1.8352 34 1 4.1459 -13.3399 3.3988 35 1 2.6376 -10.5641 0.6521 36 1 4.2271 -9.8552 0.2668 37 1 0.5770 -6.8753 -0.0109 38 1 -0.3560 -4.6023 -0.0017 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 REAL300009850830.mol2 39 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 22:38:13 Heat of formation + Delta-G solvation = -84.039952 kcal Electronic energy + Delta-G solvation = -25336.686173 eV Core-core repulsion = 21186.327450 eV Total energy + Delta-G solvation = -4150.358723 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.82 seconds Orbital eigenvalues (eV) -41.26994 -39.78381 -38.26033 -37.49467 -36.45805 -33.81666 -32.49618 -32.26618 -31.79583 -31.29032 -31.26608 -30.13603 -27.44113 -26.38202 -24.01823 -23.22787 -22.74710 -21.43591 -20.01235 -18.49362 -18.04836 -17.67200 -16.93423 -16.15193 -15.80732 -15.54027 -15.39243 -15.23722 -14.82009 -14.63378 -14.56501 -14.13352 -14.03341 -13.76215 -13.72841 -13.52457 -13.28697 -13.26205 -12.98074 -12.60311 -12.38405 -12.23332 -12.03133 -11.86291 -11.81026 -10.85736 -10.59762 -10.38570 -10.00210 -9.91300 -9.69546 -9.19646 -8.85354 -8.14383 -7.94038 -7.80301 -7.43541 -5.25291 -1.80469 0.89044 1.19459 2.03210 2.24064 3.17476 3.28571 3.54849 3.59041 3.62904 3.81508 3.88549 4.05587 4.28119 4.57110 4.69485 4.70158 4.73517 4.78011 4.92211 5.00509 5.08944 5.09416 5.11849 5.26280 5.31338 5.42197 5.50338 5.75085 5.85201 5.97909 6.12231 6.23387 6.30952 6.38183 6.51116 6.58181 7.48321 7.56920 7.73118 7.74583 10.20178 10.61358 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.032243 B = 0.003081 C = 0.002977 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 868.187838 B = 9085.107861 C = 9402.813262 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.501 3.499 3 O -0.684 6.684 4 C -0.012 4.012 5 O -0.273 6.273 6 C 0.172 3.828 7 C -0.222 4.222 8 C -0.020 4.020 9 C -0.199 4.199 10 C 0.580 3.420 11 O -0.513 6.513 12 N -0.603 5.603 13 C 0.074 3.926 14 C -0.116 4.116 15 C -0.168 4.168 16 C 0.381 3.619 17 O -0.713 6.713 18 O -0.729 6.729 19 C 0.065 3.935 20 C -0.052 4.052 21 C -0.164 4.164 22 H 0.064 0.936 23 H 0.065 0.935 24 H 0.138 0.862 25 H 0.129 0.871 26 H 0.125 0.875 27 H 0.090 0.910 28 H 0.121 0.879 29 H 0.087 0.913 30 H 0.112 0.888 31 H 0.114 0.886 32 H 0.147 0.853 33 H 0.327 0.673 34 H 0.324 0.676 35 H 0.108 0.892 36 H 0.133 0.867 37 H 0.133 0.867 38 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.927 -21.645 6.687 22.736 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 -0.583 6.583 2 C 0.334 3.666 3 O -0.601 6.601 4 C -0.089 4.089 5 O -0.183 6.183 6 C 0.123 3.877 7 C -0.240 4.240 8 C -0.038 4.038 9 C -0.203 4.203 10 C 0.371 3.629 11 O -0.387 6.387 12 N -0.340 5.340 13 C -0.047 4.047 14 C -0.154 4.154 15 C -0.205 4.205 16 C 0.353 3.647 17 O -0.543 6.543 18 O -0.558 6.558 19 C -0.056 4.056 20 C -0.070 4.070 21 C -0.182 4.182 22 H 0.082 0.918 23 H 0.083 0.917 24 H 0.156 0.844 25 H 0.147 0.853 26 H 0.142 0.858 27 H 0.108 0.892 28 H 0.139 0.861 29 H 0.106 0.894 30 H 0.130 0.870 31 H 0.133 0.867 32 H 0.165 0.835 33 H 0.161 0.839 34 H 0.158 0.842 35 H 0.126 0.874 36 H 0.151 0.849 37 H 0.151 0.849 38 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 1.444 -19.896 6.077 20.854 hybrid contribution 1.260 -2.193 0.223 2.539 sum 2.704 -22.089 6.301 23.128 Atomic orbital electron populations 1.90680 1.17354 1.89817 1.60437 1.17887 0.86697 0.84774 0.77243 1.90733 1.74142 1.31688 1.63493 1.24692 0.94477 0.89182 1.00527 1.86371 1.36301 1.10901 1.84687 1.19796 0.91782 0.87034 0.89100 1.21372 0.94610 0.98368 1.09695 1.20815 0.99352 0.90431 0.93249 1.19260 0.94297 0.91312 1.15380 1.18581 0.80762 0.84103 0.79480 1.90854 1.32070 1.79005 1.36747 1.48324 1.36702 1.12197 1.36813 1.22472 0.89697 1.05380 0.87174 1.22298 1.03432 0.91071 0.98564 1.22787 0.97437 0.97732 1.02532 1.32214 0.95236 0.39749 0.97516 1.93463 1.62659 1.28390 1.69785 1.93466 1.61045 1.30428 1.70848 1.22172 1.03331 0.85774 0.94347 1.20960 0.93045 0.96824 0.96178 1.20421 1.00526 0.89728 1.07555 0.91755 0.91732 0.84384 0.85262 0.85753 0.89156 0.86052 0.89419 0.86985 0.86724 0.83537 0.83858 0.84207 0.87404 0.84909 0.84882 0.84165 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -23.23 17.40 -26.63 -0.46 -23.70 16 2 C 0.50 15.80 8.13 36.01 0.29 16.10 16 3 O -0.68 -23.46 18.00 -20.23 -0.36 -23.83 16 4 C -0.01 -0.27 5.29 36.01 0.19 -0.08 16 5 O -0.27 -5.97 9.66 -38.69 -0.37 -6.35 16 6 C 0.17 2.82 6.70 -39.02 -0.26 2.55 16 7 C -0.22 -3.14 9.01 -39.49 -0.36 -3.50 16 8 C -0.02 -0.23 9.73 -39.22 -0.38 -0.61 16 9 C -0.20 -2.11 5.00 -104.96 -0.52 -2.64 16 10 C 0.58 5.93 7.22 -12.44 -0.09 5.84 16 11 O -0.51 -7.24 16.47 5.29 0.09 -7.15 16 12 N -0.60 -3.86 2.98 -174.23 -0.52 -4.38 16 13 C 0.07 0.24 5.34 -3.93 -0.02 0.22 16 14 C -0.12 -0.18 6.06 -26.83 -0.16 -0.34 16 15 C -0.17 -0.63 4.65 -26.69 -0.12 -0.75 16 16 C 0.38 2.50 5.91 -26.62 -0.16 2.34 16 17 O -0.71 -11.52 17.67 -57.73 -1.02 -12.54 16 18 O -0.73 -10.86 16.79 -57.73 -0.97 -11.83 16 19 C 0.07 0.45 6.29 -3.71 -0.02 0.43 16 20 C -0.05 -0.49 7.35 -39.21 -0.29 -0.78 16 21 C -0.16 -2.08 9.97 -39.50 -0.39 -2.48 16 22 H 0.06 1.34 7.66 -51.93 -0.40 0.94 16 23 H 0.06 1.37 7.64 -51.93 -0.40 0.97 16 24 H 0.14 1.93 6.28 -52.48 -0.33 1.60 16 25 H 0.13 1.37 8.06 -52.49 -0.42 0.94 16 26 H 0.12 0.48 4.57 -51.93 -0.24 0.24 16 27 H 0.09 0.14 8.14 -51.93 -0.42 -0.28 16 28 H 0.12 -0.03 8.14 -51.93 -0.42 -0.45 16 29 H 0.09 0.12 8.14 -51.93 -0.42 -0.30 16 30 H 0.11 0.46 8.14 -51.93 -0.42 0.04 16 31 H 0.11 0.48 8.13 -51.93 -0.42 0.06 16 32 H 0.15 0.64 8.14 -51.93 -0.42 0.22 16 33 H 0.33 4.59 8.90 45.56 0.41 5.00 16 34 H 0.32 4.36 8.90 45.56 0.41 4.77 16 35 H 0.11 0.66 8.14 -51.93 -0.42 0.24 16 36 H 0.13 1.26 7.02 -51.93 -0.36 0.90 16 37 H 0.13 0.83 7.08 -52.49 -0.37 0.46 16 38 H 0.14 1.67 8.06 -52.49 -0.42 1.25 16 LS Contribution 326.77 15.07 4.92 4.92 Total: -1.00 -45.88 326.77 -6.09 -51.97 By element: Atomic # 1 Polarization: 21.68 SS G_CDS: -5.09 Total: 16.59 kcal Atomic # 6 Polarization: 18.59 SS G_CDS: -2.30 Total: 16.29 kcal Atomic # 7 Polarization: -3.86 SS G_CDS: -0.52 Total: -4.38 kcal Atomic # 8 Polarization: -82.29 SS G_CDS: -3.10 Total: -85.40 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -45.88 -6.09 -51.97 kcal The number of atoms in the molecule is 38 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. REAL300009850830.mol2 39 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 -32.073 kcal (2) G-P(sol) polarization free energy of solvation -45.878 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -77.951 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.089 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.967 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.040 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.82 seconds