Wall clock time and date at job start Mon Jan 13 2020 21:40:09 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 1.21920 * 119.99642 * 2 1 4 4 C 1.50702 * 120.00144 * 180.02562 * 2 1 3 5 5 O 1.42894 * 109.47112 * 359.97438 * 4 2 1 6 6 C 1.35709 * 116.99917 * 180.02562 * 5 4 2 7 7 C 1.38994 * 119.91207 * 359.72015 * 6 5 4 8 8 C 1.37700 * 120.08840 * 179.76853 * 7 6 5 9 9 C 1.39728 * 119.91470 * 0.50965 * 8 7 6 10 10 C 1.47602 * 120.09142 * 179.76660 * 9 8 7 11 11 O 1.21584 * 120.00250 * 309.31899 * 10 9 8 12 12 N 1.34775 * 119.99781 * 129.32517 * 10 9 8 13 13 C 1.46929 * 120.63245 * 3.50288 * 12 10 9 14 14 C 1.52758 * 109.01024 * 233.58538 * 13 12 10 15 15 C 1.53046 * 109.38209 * 305.58993 * 14 13 12 16 Xx 1.56997 * 109.44799 * 181.25144 * 15 14 13 17 16 O 1.42007 * 119.99876 * 29.93927 * 16 15 14 18 17 O 1.41995 * 120.00356 * 209.93976 * 16 15 14 19 18 C 1.53040 * 109.53808 * 61.24106 * 15 14 13 20 19 C 1.46928 * 120.63116 * 183.78569 * 12 10 9 21 20 C 1.39738 * 119.82304 * 359.74673 * 9 8 7 22 21 C 1.37709 * 119.90809 * 359.97438 * 21 9 8 23 22 H 1.09001 * 109.46849 * 239.99499 * 4 2 1 24 23 H 1.08999 * 109.47252 * 120.00186 * 4 2 1 25 24 H 1.08001 * 119.95916 * 0.02562 * 7 6 5 26 25 H 1.08004 * 120.04254 * 180.27793 * 8 7 6 27 26 H 1.08993 * 109.58595 * 353.42049 * 13 12 10 28 27 H 1.09002 * 109.58667 * 113.84568 * 13 12 10 29 28 H 1.08992 * 109.56578 * 185.55355 * 14 13 12 30 29 H 1.08997 * 109.38344 * 65.51237 * 14 13 12 31 30 H 1.09000 * 109.46124 * 301.21797 * 15 14 13 32 31 H 0.96702 * 113.99343 * 179.97438 * 17 16 15 33 32 H 0.96702 * 114.00856 * 179.97438 * 18 16 15 34 33 H 1.08996 * 109.49485 * 178.68505 * 19 15 14 35 34 H 1.08999 * 109.52392 * 58.59953 * 19 15 14 36 35 H 1.09000 * 109.59100 * 246.15695 * 20 12 10 37 36 H 1.09007 * 109.58670 * 6.43563 * 20 12 10 38 37 H 1.08003 * 120.05050 * 180.02562 * 21 9 8 39 38 H 1.07994 * 119.95386 * 180.02562 * 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3912 -0.0005 6 6 1.5630 -3.6453 -0.0004 7 6 2.9412 -3.8252 -0.0063 8 6 3.4715 -5.0960 -0.0015 9 6 2.6222 -6.2055 -0.0014 10 6 3.1864 -7.5694 -0.0014 11 8 4.0352 -7.8762 -0.8160 12 7 2.7606 -8.4748 0.9016 13 6 1.6817 -8.1435 1.8424 14 6 2.1593 -8.4238 3.2660 15 6 2.6544 -9.8689 3.3604 16 8 2.5016 -9.4939 5.9191 17 8 4.1474 -11.1138 5.0726 18 6 3.8332 -10.0695 2.4053 19 6 3.3707 -9.8098 0.9681 20 6 1.2371 -6.0204 -0.0008 21 6 0.7146 -4.7463 0.0002 22 1 2.5995 -1.3631 0.8894 23 1 2.5995 -1.3624 -0.8906 24 1 3.5972 -2.9672 -0.0106 25 1 4.5426 -5.2349 -0.0016 26 1 1.4239 -7.0889 1.7460 27 1 0.8070 -8.7569 1.6259 28 1 1.3350 -8.2754 3.9635 29 1 2.9736 -7.7434 3.5150 30 1 1.8466 -10.5481 3.0878 31 1 2.8517 -9.7443 6.7850 32 1 4.3628 -11.2304 6.0081 33 1 4.2002 -11.0923 2.4901 34 1 4.6322 -9.3738 2.6617 35 1 2.6366 -10.5619 0.6789 36 1 4.2254 -9.8550 0.2931 37 1 0.5772 -6.8754 -0.0003 38 1 -0.3557 -4.6024 0.0010 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 REAL300009850663.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 21:40:09 Heat of formation + Delta-G solvation = -88.312689 kcal Electronic energy + Delta-G solvation = -25357.211763 eV Core-core repulsion = 21206.667761 eV Total energy + Delta-G solvation = -4150.544003 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 = 0.83 seconds Orbital eigenvalues (eV) -41.26879 -39.77065 -38.25337 -37.47248 -36.43892 -33.70049 -32.52513 -32.43734 -31.70052 -31.28350 -31.13823 -30.22223 -27.38471 -25.96878 -24.47264 -23.10900 -22.74373 -21.52319 -20.02327 -18.48672 -18.07368 -17.64379 -16.95088 -16.18542 -15.62293 -15.51197 -15.38551 -15.20848 -14.85330 -14.74679 -14.45611 -14.07911 -13.86030 -13.85055 -13.69374 -13.48426 -13.33356 -13.26273 -13.11220 -12.63351 -12.40924 -12.16588 -12.08907 -11.98123 -11.80990 -10.83962 -10.56149 -10.34775 -9.88478 -9.79431 -9.75624 -9.18447 -8.74080 -8.12139 -7.91809 -7.78082 -7.41320 -5.16401 -1.61899 0.91465 1.21177 1.98712 2.28921 3.19274 3.25984 3.52912 3.60008 3.61274 3.65127 3.80287 4.11287 4.18681 4.41760 4.63191 4.68262 4.72843 4.75211 4.82302 4.93652 5.10965 5.11277 5.16741 5.23237 5.33463 5.43832 5.55030 5.77558 5.86855 5.98987 6.13619 6.25592 6.33265 6.40320 6.51163 6.60046 7.50843 7.66349 7.75301 7.83984 10.22368 10.63603 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.020925 B = 0.003370 C = 0.003116 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1337.789550 B = 8305.955042 C = 8982.981501 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 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 -0.221 4.221 8 C -0.019 4.019 9 C -0.204 4.204 10 C 0.583 3.417 11 O -0.520 6.520 12 N -0.626 5.626 13 C 0.115 3.885 14 C -0.184 4.184 15 C 0.386 3.614 16 O -0.727 6.727 17 O -0.738 6.738 18 C -0.182 4.182 19 C 0.131 3.869 20 C -0.056 4.056 21 C -0.163 4.163 22 H 0.064 0.936 23 H 0.064 0.936 24 H 0.138 0.862 25 H 0.129 0.871 26 H 0.137 0.863 27 H 0.094 0.906 28 H 0.129 0.871 29 H 0.112 0.888 30 H 0.146 0.854 31 H 0.324 0.676 32 H 0.323 0.677 33 H 0.126 0.874 34 H 0.110 0.890 35 H 0.091 0.909 36 H 0.130 0.870 37 H 0.132 0.868 38 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.853 -25.668 0.913 25.842 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 -0.600 6.600 4 C -0.089 4.089 5 O -0.183 6.183 6 C 0.122 3.878 7 C -0.240 4.240 8 C -0.038 4.038 9 C -0.207 4.207 10 C 0.374 3.626 11 O -0.395 6.395 12 N -0.361 5.361 13 C -0.008 4.008 14 C -0.221 4.221 15 C 0.361 3.639 16 O -0.557 6.557 17 O -0.568 6.568 18 C -0.220 4.220 19 C 0.008 3.992 20 C -0.074 4.074 21 C -0.182 4.182 22 H 0.083 0.917 23 H 0.083 0.917 24 H 0.156 0.844 25 H 0.147 0.853 26 H 0.154 0.846 27 H 0.112 0.888 28 H 0.147 0.853 29 H 0.130 0.870 30 H 0.163 0.837 31 H 0.158 0.842 32 H 0.156 0.844 33 H 0.144 0.856 34 H 0.128 0.872 35 H 0.109 0.891 36 H 0.148 0.852 37 H 0.150 0.850 38 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 2.440 -25.059 -1.032 25.199 hybrid contribution 1.133 -0.705 1.976 2.384 sum 3.574 -25.765 0.943 26.028 Atomic orbital electron populations 1.90679 1.17356 1.89818 1.60445 1.17882 0.86696 0.84770 0.77239 1.90730 1.74145 1.31681 1.63490 1.24691 0.94481 0.89184 1.00527 1.86369 1.36299 1.10899 1.84691 1.19792 0.91783 0.87048 0.89138 1.21383 0.94618 0.98439 1.09531 1.20814 0.99362 0.90488 0.93158 1.19357 0.94270 0.91965 1.15091 1.18432 0.80536 0.84236 0.79423 1.90818 1.31956 1.79408 1.37314 1.48442 1.37778 1.14168 1.35687 1.22356 0.89577 1.06382 0.82462 1.23177 1.06726 0.94096 0.98144 1.31673 0.93556 0.97639 0.41019 1.93456 1.65529 1.69859 1.26865 1.93453 1.67807 1.72871 1.22647 1.23224 0.99596 1.08530 0.90603 1.21865 1.01711 0.83886 0.91753 1.20935 0.93037 0.96778 0.96689 1.20420 1.00523 0.89769 1.07463 0.91749 0.91745 0.84410 0.85302 0.84559 0.88780 0.85316 0.86994 0.83669 0.84206 0.84372 0.85607 0.87172 0.89131 0.85218 0.85012 0.84171 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 -23.48 17.40 -26.63 -0.46 -23.94 16 2 C 0.50 16.00 8.13 36.01 0.29 16.29 16 3 O -0.68 -23.70 18.00 -20.23 -0.36 -24.06 16 4 C -0.01 -0.28 5.29 36.01 0.19 -0.09 16 5 O -0.27 -6.09 9.66 -38.68 -0.37 -6.46 16 6 C 0.17 2.88 6.70 -39.02 -0.26 2.62 16 7 C -0.22 -3.23 9.01 -39.50 -0.36 -3.59 16 8 C -0.02 -0.24 9.73 -39.22 -0.38 -0.62 16 9 C -0.20 -2.16 5.00 -104.96 -0.52 -2.68 16 10 C 0.58 5.54 7.22 -12.44 -0.09 5.45 16 11 O -0.52 -6.69 16.47 5.29 0.09 -6.60 16 12 N -0.63 -3.32 2.98 -174.23 -0.52 -3.84 16 13 C 0.12 0.36 5.34 -3.93 -0.02 0.34 16 14 C -0.18 -0.85 5.27 -26.83 -0.14 -0.99 16 15 C 0.39 2.07 5.89 -26.69 -0.16 1.91 16 16 O -0.73 -11.58 16.88 -57.73 -0.97 -12.55 16 17 O -0.74 -11.61 16.88 -57.73 -0.97 -12.58 16 18 C -0.18 -0.79 5.29 -26.61 -0.14 -0.93 16 19 C 0.13 0.43 6.43 -3.71 -0.02 0.40 16 20 C -0.06 -0.53 7.35 -39.21 -0.29 -0.82 16 21 C -0.16 -2.12 9.97 -39.49 -0.39 -2.51 16 22 H 0.06 1.38 7.66 -51.93 -0.40 0.98 16 23 H 0.06 1.39 7.64 -51.93 -0.40 0.99 16 24 H 0.14 2.00 6.28 -52.49 -0.33 1.67 16 25 H 0.13 1.41 8.06 -52.48 -0.42 0.99 16 26 H 0.14 0.58 4.57 -51.93 -0.24 0.34 16 27 H 0.09 0.00 8.14 -51.93 -0.42 -0.42 16 28 H 0.13 0.65 7.87 -51.93 -0.41 0.24 16 29 H 0.11 0.71 8.14 -51.93 -0.42 0.29 16 30 H 0.15 0.18 8.14 -51.93 -0.42 -0.24 16 31 H 0.32 4.72 8.90 45.56 0.41 5.12 16 32 H 0.32 4.65 8.90 45.56 0.41 5.06 16 33 H 0.13 0.57 7.88 -51.93 -0.41 0.16 16 34 H 0.11 0.66 8.14 -51.93 -0.42 0.24 16 35 H 0.09 0.04 8.14 -51.93 -0.42 -0.38 16 36 H 0.13 0.59 7.02 -51.92 -0.36 0.22 16 37 H 0.13 0.76 7.08 -52.48 -0.37 0.39 16 38 H 0.14 1.70 8.06 -52.49 -0.42 1.28 16 LS Contribution 325.52 15.07 4.91 4.91 Total: -1.00 -47.40 325.52 -6.04 -53.43 By element: Atomic # 1 Polarization: 21.98 SS G_CDS: -5.06 Total: 16.92 kcal Atomic # 6 Polarization: 17.08 SS G_CDS: -2.30 Total: 14.79 kcal Atomic # 7 Polarization: -3.32 SS G_CDS: -0.52 Total: -3.84 kcal Atomic # 8 Polarization: -83.14 SS G_CDS: -3.06 Total: -86.20 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -47.40 -6.04 -53.43 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. REAL300009850663.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 -34.881 kcal (2) G-P(sol) polarization free energy of solvation -47.395 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -82.276 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.432 kcal (6) G-S(sol) free energy of system = (1) + (5) -88.313 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.83 seconds