Wall clock time and date at job start Fri Jan 17 2020 01:31:17 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= 0 * 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 1.21918 * 119.99726 * 2 1 4 4 C 1.50694 * 120.00157 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 0.02562 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 119.99578 * 4 2 1 19 18 C 1.38249 * 119.97486 * 279.73146 * 18 4 2 20 19 C 1.38288 * 120.11034 * 179.76631 * 19 18 4 21 20 C 1.38123 * 120.05544 * 0.50345 * 20 19 18 22 21 C 1.38752 * 119.94437 * 359.74766 * 21 20 19 23 22 O 1.35899 * 120.05381 * 179.97438 * 22 21 20 24 23 C 1.38168 * 119.97014 * 99.99659 * 18 4 2 25 24 H 1.08995 * 109.47841 * 240.00034 * 4 2 1 26 25 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 27 26 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 28 27 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 29 28 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 30 29 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 31 30 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 32 31 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 33 32 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 34 33 H 1.08005 * 119.94001 * 359.97438 * 19 18 4 35 34 H 1.08002 * 119.97113 * 180.23132 * 20 19 18 36 35 H 1.08007 * 120.02561 * 179.77290 * 21 20 19 37 36 H 0.96698 * 114.00032 * 270.02596 * 23 22 21 38 37 H 1.07992 * 120.02860 * 359.96443 * 24 18 4 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 1.9727 -1.3050 -0.0006 5 7 1.0181 -2.4216 -0.0017 6 1 1.5199 -3.2931 -0.0850 7 1 0.3851 -2.3222 -0.7811 8 6 0.2546 -2.4143 1.2533 9 6 -0.7251 -3.5594 1.2519 10 6 -0.3471 -4.7905 1.7579 11 6 -1.2402 -5.8423 1.7596 12 6 -2.5250 -5.6629 1.2498 13 8 -3.1608 -8.1203 1.7675 14 8 -4.8541 -6.6702 0.7288 15 6 -2.8986 -4.4222 0.7359 16 6 -1.9989 -3.3761 0.7437 17 6 2.8391 -1.3844 -1.2311 18 6 2.2846 -1.7494 -2.4438 19 6 3.0761 -1.8184 -3.5757 20 6 4.4250 -1.5327 -3.4951 21 6 4.9849 -1.1711 -2.2782 22 8 6.3120 -0.8900 -2.1962 23 6 4.1879 -1.0975 -1.1453 24 1 2.5994 -1.3633 0.8893 25 1 -0.2875 -1.4730 1.3433 26 1 0.9385 -2.5217 2.0952 27 1 0.6485 -4.9283 2.1531 28 1 -0.9440 -6.8029 2.1545 29 1 -3.8554 -8.7916 1.7235 30 1 -5.4097 -7.4607 0.7702 31 1 -3.8915 -4.2790 0.3360 32 1 -2.2885 -2.4132 0.3492 33 1 1.2310 -1.9779 -2.5078 34 1 2.6399 -2.1003 -4.5227 35 1 5.0434 -1.5903 -4.3788 36 1 6.8652 -1.6580 -1.9984 37 1 4.6213 -0.8159 -0.1970 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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=0 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 REAL300018695747.mol2 38 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 01:31:17 Heat of formation + Delta-G solvation = 82.337031 kcal Electronic energy + Delta-G solvation = -24233.620147 eV Core-core repulsion = 20294.587862 eV Total energy + Delta-G solvation = -3939.032285 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 290.126 amu Computer time = 2.21 seconds Orbital eigenvalues (eV) -43.06912 -41.34593 -40.40874 -38.56802 -37.87067 -34.77661 -34.25791 -33.36896 -33.16861 -32.59231 -32.53502 -31.07876 -28.54443 -27.44451 -24.89417 -24.05553 -23.61919 -23.07583 -21.44541 -19.97269 -19.91696 -18.87771 -17.91096 -17.75000 -17.33318 -17.14733 -16.86713 -16.76772 -16.49133 -15.82962 -15.72744 -15.67445 -15.56212 -15.09878 -15.03938 -14.97882 -14.81575 -14.30560 -14.14679 -13.86438 -13.62564 -13.22797 -13.11626 -12.98920 -11.76774 -11.43657 -11.28927 -11.24899 -11.22151 -10.52064 -10.06788 -10.00895 -9.99578 -9.84806 -9.46664 -6.39810 -3.25800 -1.31756 -0.92754 -0.24895 -0.02193 0.45438 1.38429 1.89310 2.16555 2.33344 2.45824 2.51212 2.56275 2.71745 2.85546 2.91905 3.01631 3.05511 3.19212 3.41847 3.61180 3.63867 3.65539 3.80052 3.85151 3.90441 3.92564 3.92724 4.01129 4.16665 4.22397 4.35844 4.45946 4.46371 4.62798 4.93441 5.06616 5.14251 5.44608 6.36181 6.47554 6.54842 8.10817 8.37193 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.667 6.667 2 C 0.499 3.501 3 O -0.619 6.619 4 C -0.007 4.007 5 N -0.481 5.481 6 H 0.410 0.590 7 H 0.426 0.574 8 C 0.035 3.965 9 C -0.140 4.140 10 C -0.057 4.057 11 C -0.110 4.110 12 C 0.328 3.672 13 O -0.656 6.656 14 O -0.648 6.648 15 C -0.107 4.107 16 C -0.044 4.044 17 C -0.083 4.083 18 C -0.135 4.135 19 C -0.091 4.091 20 C -0.134 4.134 21 C 0.118 3.882 22 O -0.493 6.493 23 C -0.111 4.111 24 H 0.142 0.858 25 H 0.176 0.824 26 H 0.136 0.864 27 H 0.169 0.831 28 H 0.178 0.822 29 H 0.341 0.659 30 H 0.342 0.658 31 H 0.180 0.820 32 H 0.180 0.820 33 H 0.121 0.879 34 H 0.135 0.865 35 H 0.136 0.864 36 H 0.394 0.606 37 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.052 -9.728 0.417 10.970 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 -0.584 6.584 2 C 0.328 3.672 3 O -0.526 6.526 4 C -0.113 4.113 5 N 0.028 4.972 6 H 0.240 0.760 7 H 0.260 0.740 8 C -0.087 4.087 9 C -0.140 4.140 10 C -0.075 4.075 11 C -0.127 4.127 12 C 0.316 3.684 13 O -0.485 6.485 14 O -0.477 6.477 15 C -0.124 4.124 16 C -0.062 4.062 17 C -0.084 4.084 18 C -0.153 4.153 19 C -0.109 4.109 20 C -0.153 4.153 21 C 0.073 3.927 22 O -0.304 6.304 23 C -0.130 4.130 24 H 0.159 0.841 25 H 0.194 0.806 26 H 0.154 0.846 27 H 0.187 0.813 28 H 0.195 0.805 29 H 0.177 0.823 30 H 0.178 0.822 31 H 0.197 0.803 32 H 0.197 0.803 33 H 0.139 0.861 34 H 0.153 0.847 35 H 0.154 0.846 36 H 0.251 0.749 37 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 5.682 -7.374 0.548 9.325 hybrid contribution -1.111 -2.728 -0.167 2.950 sum 4.571 -10.102 0.381 11.095 Atomic orbital electron populations 1.90773 1.15864 1.88207 1.63561 1.17843 0.86373 0.84575 0.78388 1.90935 1.73131 1.30027 1.58496 1.24262 0.93681 0.92642 1.00696 1.44097 1.17969 1.17174 1.17925 0.76014 0.74018 1.22763 0.96634 1.03464 0.85803 1.20111 0.96050 0.94637 1.03250 1.21225 0.99437 0.88867 0.97995 1.21650 0.88316 1.02889 0.99877 1.28961 0.73857 0.66004 0.99619 1.93445 1.34584 1.32750 1.87734 1.93455 1.35433 1.31259 1.87545 1.21772 1.04274 0.86863 0.99541 1.21460 0.90231 0.97993 0.96503 1.19048 0.93367 1.02927 0.93057 1.20866 0.99431 1.02644 0.92386 1.21009 0.93146 0.98260 0.98446 1.21634 0.96154 0.99463 0.98052 1.18433 0.84604 0.97409 0.92225 1.84898 1.14292 1.37732 1.93467 1.21206 0.92685 0.99571 0.99541 0.84062 0.80641 0.84638 0.81323 0.80504 0.82342 0.82241 0.80327 0.80278 0.86085 0.84673 0.84642 0.74938 0.84458 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -4.27 14.78 -20.23 -0.30 -4.57 16 2 C 0.50 2.58 7.00 36.00 0.25 2.83 16 3 O -0.62 -7.67 17.87 -20.22 -0.36 -8.03 16 4 C -0.01 0.03 2.53 -70.02 -0.18 -0.14 16 5 N -0.48 5.46 1.25 -110.46 -0.14 5.32 16 6 H 0.41 -6.55 8.59 -39.29 -0.34 -6.89 16 7 H 0.43 -4.85 6.72 -39.29 -0.26 -5.11 16 8 C 0.03 -0.38 5.11 -4.98 -0.03 -0.41 16 9 C -0.14 1.51 5.36 -104.53 -0.56 0.95 16 10 C -0.06 0.62 9.68 -39.63 -0.38 0.24 16 11 C -0.11 0.74 9.75 -39.25 -0.38 0.36 16 12 C 0.33 -1.02 9.80 -38.72 -0.38 -1.40 16 13 O -0.66 -3.33 17.25 -57.73 -1.00 -4.33 16 14 O -0.65 -3.45 17.25 -57.73 -1.00 -4.45 16 15 C -0.11 0.61 9.75 -39.25 -0.38 0.22 16 16 C -0.04 0.38 9.68 -39.63 -0.38 0.00 16 17 C -0.08 0.24 4.74 -104.64 -0.50 -0.26 16 18 C -0.13 0.50 9.30 -39.56 -0.37 0.13 16 19 C -0.09 0.26 10.04 -39.61 -0.40 -0.14 16 20 C -0.13 0.22 9.99 -39.43 -0.39 -0.18 16 21 C 0.12 -0.08 6.70 -39.22 -0.26 -0.35 16 22 O -0.49 0.38 13.50 -19.42 -0.26 0.11 16 23 C -0.11 0.14 9.61 -39.43 -0.38 -0.24 16 24 H 0.14 -0.96 7.95 -51.93 -0.41 -1.38 16 25 H 0.18 -1.21 5.59 -51.93 -0.29 -1.50 16 26 H 0.14 -1.84 8.06 -51.93 -0.42 -2.25 16 27 H 0.17 -2.44 8.06 -52.49 -0.42 -2.86 16 28 H 0.18 -1.09 7.77 -52.49 -0.41 -1.50 16 29 H 0.34 0.97 8.90 45.56 0.41 1.38 16 30 H 0.34 1.01 8.90 45.56 0.41 1.42 16 31 H 0.18 -0.85 7.77 -52.49 -0.41 -1.26 16 32 H 0.18 -1.71 8.06 -52.48 -0.42 -2.14 16 33 H 0.12 -0.81 6.72 -52.48 -0.35 -1.16 16 34 H 0.14 -0.63 8.06 -52.49 -0.42 -1.06 16 35 H 0.14 -0.36 8.06 -52.48 -0.42 -0.79 16 36 H 0.39 -2.41 9.06 45.56 0.41 -2.00 16 37 H 0.14 -0.25 8.04 -52.49 -0.42 -0.67 16 LS Contribution 327.26 15.07 4.93 4.93 Total: 0.00 -30.51 327.26 -6.62 -37.13 By element: Atomic # 1 Polarization: -23.97 SS G_CDS: -3.78 Total: -27.76 kcal Atomic # 6 Polarization: 6.35 SS G_CDS: -4.72 Total: 1.63 kcal Atomic # 7 Polarization: 5.46 SS G_CDS: -0.14 Total: 5.32 kcal Atomic # 8 Polarization: -18.35 SS G_CDS: -2.91 Total: -21.26 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -30.51 -6.62 -37.13 kcal The number of atoms in the molecule is 37 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. REAL300018695747.mol2 38 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 119.467 kcal (2) G-P(sol) polarization free energy of solvation -30.508 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 88.959 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.622 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.130 kcal (6) G-S(sol) free energy of system = (1) + (5) 82.337 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.21 seconds