Wall clock time and date at job start Fri Jan 17 2020 01:33:17 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 1.21921 * 1 3 3 O 1.21925 * 119.99699 * 2 1 4 4 C 1.50699 * 120.00256 * 180.02562 * 2 1 3 5 5 C 1.50696 * 115.55486 * 25.57414 * 4 2 1 6 6 C 1.38294 * 119.92115 * 34.42041 * 5 4 2 7 7 C 1.38100 * 120.07339 * 179.97438 * 6 5 4 8 8 C 1.38913 * 119.92662 * 359.97438 * 7 6 5 9 9 N 1.39669 * 120.07867 * 179.97438 * 8 7 6 10 10 C 1.46500 * 120.00612 * 180.02562 * 9 8 7 11 11 C 1.50696 * 109.47293 * 179.97438 * 10 9 8 12 12 C 1.38372 * 119.87624 * 89.99908 * 11 10 9 13 13 C 1.37974 * 120.12217 * 179.97438 * 12 11 10 14 14 C 1.39386 * 119.87591 * 0.02562 * 13 12 11 15 Xx 1.57007 * 120.11998 * 179.97438 * 14 13 12 16 15 O 1.41999 * 120.00120 * 0.02562 * 15 14 13 17 16 O 1.42000 * 119.99657 * 179.97438 * 15 14 13 18 17 C 1.39393 * 119.76082 * 0.25305 * 14 13 12 19 18 C 1.37971 * 119.86936 * 359.51307 * 18 14 13 20 19 C 1.38912 * 119.84863 * 0.26171 * 8 7 6 21 20 C 1.38101 * 119.92569 * 359.48307 * 20 8 7 22 21 C 1.52998 * 117.50011 * 171.25163 * 4 2 1 23 22 C 1.53001 * 117.49587 * 239.90858 * 4 2 1 24 23 H 1.08000 * 119.96196 * 359.97438 * 6 5 4 25 24 H 1.07998 * 120.03814 * 180.02562 * 7 6 5 26 25 H 0.97004 * 119.99793 * 359.97438 * 9 8 7 27 26 H 1.09000 * 109.46925 * 59.99941 * 10 9 8 28 27 H 1.08999 * 109.46641 * 300.00449 * 10 9 8 29 28 H 1.08005 * 119.93680 * 359.97438 * 12 11 10 30 29 H 1.08002 * 120.06104 * 179.97438 * 13 12 11 31 30 H 0.96692 * 114.00189 * 180.02562 * 16 15 14 32 31 H 0.96708 * 113.99780 * 179.97438 * 17 15 14 33 32 H 1.07997 * 120.06280 * 179.74775 * 18 14 13 34 33 H 1.08011 * 119.93633 * 180.23315 * 19 18 14 35 34 H 1.08005 * 120.03526 * 179.72358 * 20 8 7 36 35 H 1.08005 * 119.96646 * 180.25481 * 21 20 8 37 36 H 1.08999 * 117.50353 * 214.99608 * 22 4 2 38 37 H 1.09007 * 117.49750 * 0.02562 * 22 4 2 39 38 H 1.09003 * 117.49781 * 359.97438 * 23 4 2 40 39 H 1.08998 * 117.50428 * 144.97105 * 23 4 2 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 6 1.2358 -2.4810 -0.5880 6 6 0.3725 -2.2925 -1.6518 7 6 -0.3040 -3.3680 -2.1929 8 6 -0.1163 -4.6403 -1.6678 9 7 -0.7993 -5.7301 -2.2122 10 6 -0.6005 -7.0711 -1.6567 11 6 -1.4465 -8.0600 -2.4165 12 6 -0.9295 -8.6962 -3.5313 13 6 -1.6994 -9.6029 -4.2303 14 6 -3.0004 -9.8773 -3.8120 15 8 -3.3537 -11.5624 -5.7476 16 8 -5.2066 -11.1856 -4.1747 17 6 -3.5181 -9.2293 -2.6917 18 6 -2.7376 -8.3280 -1.9974 19 6 0.7479 -4.8252 -0.5960 20 6 1.4253 -3.7462 -0.0631 21 6 3.4876 -1.2461 -0.2070 22 6 2.9153 -1.5771 1.1736 23 1 0.2273 -1.3032 -2.0599 24 1 -0.9778 -3.2203 -3.0240 25 1 -1.4059 -5.5990 -2.9577 26 1 -0.8915 -7.0760 -0.6063 27 1 0.4501 -7.3483 -1.7440 28 1 0.0786 -8.4825 -3.8547 29 1 -1.2951 -10.0986 -5.1006 30 1 -3.9698 -12.1777 -6.1681 31 1 -5.6705 -11.8320 -4.7245 32 1 -4.5269 -9.4351 -2.3657 33 1 -3.1364 -7.8280 -1.1269 34 1 0.8927 -5.8124 -0.1824 35 1 2.1005 -3.8899 0.7676 36 1 3.9512 -2.0577 -0.7676 37 1 3.9393 -0.2632 -0.3419 38 1 2.9906 -0.8118 1.9462 39 1 3.0020 -2.6064 1.5214 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 REAL300018706545.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:33:17 Heat of formation + Delta-G solvation = 69.143045 kcal Electronic energy + Delta-G solvation = -24129.813400 eV Core-core repulsion = 20238.783153 eV Total energy + Delta-G solvation = -3891.030247 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.134 amu Computer time = 3.42 seconds Orbital eigenvalues (eV) -40.57534 -39.36383 -37.70971 -35.79712 -34.65786 -32.41231 -32.33755 -32.24205 -31.81446 -31.69648 -30.40881 -28.49587 -25.85625 -23.76485 -23.42582 -22.48182 -21.73244 -21.09287 -20.66665 -17.78916 -17.28926 -16.71734 -16.47633 -15.78021 -15.64879 -15.26203 -14.75488 -14.73305 -14.42290 -14.25046 -14.16190 -13.98114 -13.85828 -13.38772 -13.10617 -12.89774 -12.66587 -12.40015 -12.31954 -12.16216 -12.08445 -11.25976 -10.72491 -10.50160 -10.45649 -10.35516 -10.25468 -10.14448 -10.05837 -9.60946 -9.21233 -9.02590 -8.39493 -7.58479 -7.47313 -7.18314 -6.86798 -5.56605 -2.32942 -0.13016 0.09894 1.95448 2.08659 2.37648 3.42928 3.50052 3.69956 3.78699 3.94935 4.06536 4.26625 4.61906 4.71581 4.85699 4.93821 4.94499 5.11496 5.18875 5.28562 5.37017 5.47990 5.49970 5.50448 5.58746 5.80870 5.90848 5.94201 6.15575 6.27612 6.32573 6.44206 6.62731 6.63038 6.67522 6.89891 6.99232 7.18513 7.21548 7.23938 7.39664 7.52359 7.56025 7.78739 10.57130 11.01293 Molecular weight = 299.13amu Principal moments of inertia in cm(-1) A = 0.036454 B = 0.002421 C = 0.002374 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 767.913318 B =11563.848387 C =11793.753197 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.526 3.474 3 O -0.694 6.694 4 C -0.150 4.150 5 C -0.054 4.054 6 C -0.037 4.037 7 C -0.189 4.189 8 C 0.189 3.811 9 N -0.755 5.755 10 C 0.170 3.830 11 C -0.091 4.091 12 C -0.056 4.056 13 C -0.109 4.109 14 C 0.326 3.674 15 O -0.676 6.676 16 O -0.674 6.674 17 C -0.109 4.109 18 C -0.056 4.056 19 C -0.198 4.198 20 C -0.088 4.088 21 C -0.154 4.154 22 C -0.165 4.165 23 H 0.125 0.875 24 H 0.114 0.886 25 H 0.398 0.602 26 H 0.076 0.924 27 H 0.076 0.924 28 H 0.169 0.831 29 H 0.174 0.826 30 H 0.333 0.667 31 H 0.333 0.667 32 H 0.174 0.826 33 H 0.170 0.830 34 H 0.112 0.888 35 H 0.117 0.883 36 H 0.080 0.920 37 H 0.100 0.900 38 H 0.090 0.910 39 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.669 -22.426 -4.593 22.952 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 -0.600 6.600 2 C 0.361 3.639 3 O -0.610 6.610 4 C -0.152 4.152 5 C -0.055 4.055 6 C -0.056 4.056 7 C -0.211 4.211 8 C 0.090 3.910 9 N -0.389 5.389 10 C 0.046 3.954 11 C -0.091 4.091 12 C -0.075 4.075 13 C -0.127 4.127 14 C 0.316 3.684 15 O -0.505 6.505 16 O -0.504 6.504 17 C -0.126 4.126 18 C -0.074 4.074 19 C -0.220 4.220 20 C -0.106 4.106 21 C -0.191 4.191 22 C -0.202 4.202 23 H 0.143 0.857 24 H 0.132 0.868 25 H 0.232 0.768 26 H 0.094 0.906 27 H 0.094 0.906 28 H 0.187 0.813 29 H 0.191 0.809 30 H 0.168 0.832 31 H 0.168 0.832 32 H 0.192 0.808 33 H 0.187 0.813 34 H 0.130 0.870 35 H 0.135 0.865 36 H 0.099 0.901 37 H 0.118 0.882 38 H 0.108 0.892 39 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -0.973 -21.231 -3.719 21.576 hybrid contribution -1.471 -1.905 -1.409 2.789 sum -2.444 -23.135 -5.128 23.823 Atomic orbital electron populations 1.90622 1.17430 1.89993 1.61982 1.17311 0.85874 0.84500 0.76245 1.90619 1.74152 1.33470 1.62738 1.22231 0.91802 0.99690 1.01485 1.18874 0.98239 0.92344 0.96063 1.20855 0.92648 0.98118 0.93945 1.20509 1.05531 0.91131 1.03914 1.17573 0.93098 0.86683 0.93628 1.44327 1.51542 1.03565 1.39485 1.20094 0.97999 0.80758 0.96545 1.20548 0.94972 0.97706 0.95886 1.21268 1.00162 0.92839 0.93190 1.21706 0.89294 0.98295 1.03386 1.28687 0.78135 0.77674 0.83911 1.93488 1.36976 1.65587 1.54487 1.93492 1.39512 1.65020 1.52347 1.21718 1.04461 0.94575 0.91873 1.21290 0.91984 0.94584 0.99536 1.20372 1.02989 0.98715 0.99942 1.20803 0.98880 0.91923 0.98989 1.22793 0.95401 1.02255 0.98695 1.22778 1.04802 1.00790 0.91860 0.85657 0.86784 0.76805 0.90598 0.90629 0.81340 0.80858 0.83210 0.83184 0.80829 0.81273 0.86971 0.86532 0.90136 0.88185 0.89167 0.89657 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -0.68 -24.03 16.33 -20.23 -0.33 -24.36 16 2 C 0.53 17.14 7.08 36.01 0.25 17.40 16 3 O -0.69 -24.59 17.19 -20.23 -0.35 -24.94 16 4 C -0.15 -3.78 2.49 -156.82 -0.39 -4.17 16 5 C -0.05 -1.18 5.28 -104.59 -0.55 -1.73 16 6 C -0.04 -0.79 8.73 -39.61 -0.35 -1.14 16 7 C -0.19 -3.14 9.90 -39.38 -0.39 -3.53 16 8 C 0.19 2.60 6.65 -83.79 -0.56 2.04 16 9 N -0.75 -6.70 5.72 -59.81 -0.34 -7.04 16 10 C 0.17 0.95 5.03 -5.20 -0.03 0.93 16 11 C -0.09 -0.36 5.25 -104.53 -0.55 -0.91 16 12 C -0.06 -0.20 9.68 -39.63 -0.38 -0.58 16 13 C -0.11 -0.61 9.75 -39.25 -0.38 -1.00 16 14 C 0.33 2.71 9.80 -38.72 -0.38 2.34 16 15 O -0.68 -10.19 17.25 -57.73 -1.00 -11.19 16 16 O -0.67 -10.21 17.25 -57.73 -1.00 -11.20 16 17 C -0.11 -0.63 9.75 -39.25 -0.38 -1.01 16 18 C -0.06 -0.21 9.68 -39.63 -0.38 -0.60 16 19 C -0.20 -2.83 9.31 -39.38 -0.37 -3.20 16 20 C -0.09 -1.54 9.38 -39.61 -0.37 -1.92 16 21 C -0.15 -3.33 9.75 -26.70 -0.26 -3.59 16 22 C -0.17 -3.51 9.57 -26.69 -0.26 -3.76 16 23 H 0.13 3.02 7.08 -52.49 -0.37 2.65 16 24 H 0.11 1.62 8.06 -52.49 -0.42 1.20 16 25 H 0.40 3.08 8.48 -40.82 -0.35 2.73 16 26 H 0.08 0.41 7.88 -51.93 -0.41 0.00 16 27 H 0.08 0.38 7.90 -51.93 -0.41 -0.03 16 28 H 0.17 0.27 8.06 -52.48 -0.42 -0.16 16 29 H 0.17 0.97 7.77 -52.49 -0.41 0.56 16 30 H 0.33 4.12 8.90 45.56 0.41 4.52 16 31 H 0.33 4.13 8.90 45.56 0.41 4.54 16 32 H 0.17 1.01 7.77 -52.49 -0.41 0.61 16 33 H 0.17 0.35 8.06 -52.48 -0.42 -0.07 16 34 H 0.11 1.23 6.73 -52.48 -0.35 0.88 16 35 H 0.12 1.86 5.92 -52.48 -0.31 1.55 16 36 H 0.08 1.48 8.14 -51.93 -0.42 1.06 16 37 H 0.10 2.30 7.69 -51.92 -0.40 1.90 16 38 H 0.09 1.99 8.14 -51.93 -0.42 1.57 16 39 H 0.09 1.49 6.07 -51.93 -0.32 1.18 16 LS Contribution 342.41 15.07 5.16 5.16 Total: -1.00 -44.71 342.41 -8.61 -53.32 By element: Atomic # 1 Polarization: 29.72 SS G_CDS: -5.03 Total: 24.68 kcal Atomic # 6 Polarization: 1.29 SS G_CDS: -5.72 Total: -4.43 kcal Atomic # 7 Polarization: -6.70 SS G_CDS: -0.34 Total: -7.04 kcal Atomic # 8 Polarization: -69.02 SS G_CDS: -2.67 Total: -71.69 kcal Total LS contribution 5.16 Total: 5.16 kcal Total: -44.71 -8.61 -53.32 kcal The number of atoms in the molecule is 39 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. REAL300018706545.mol2 40 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 122.463 kcal (2) G-P(sol) polarization free energy of solvation -44.711 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 77.753 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.320 kcal (6) G-S(sol) free energy of system = (1) + (5) 69.143 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.42 seconds