Wall clock time and date at job start Fri Jan 17 2020 01:20:53 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 1.21926 * 1 3 3 O 1.21921 * 120.00007 * 2 1 4 4 C 1.50700 * 119.99951 * 180.02562 * 2 1 3 5 5 C 1.52996 * 112.82646 * 9.66461 * 4 2 1 6 6 N 1.46903 * 109.46969 * 50.33103 * 5 4 2 7 7 H 1.00899 * 109.47053 * 60.00515 * 6 5 4 8 8 H 1.00899 * 109.47628 * 300.00483 * 6 5 4 9 9 C 1.46899 * 109.47083 * 179.97438 * 6 5 4 10 10 C 1.50695 * 109.47048 * 180.02562 * 9 6 5 11 11 C 1.38347 * 119.93984 * 90.00700 * 10 9 6 12 12 C 1.38394 * 120.25067 * 179.97438 * 11 10 9 13 13 C 1.37949 * 120.11684 * 0.27905 * 12 11 10 14 14 C 1.39407 * 119.87988 * 359.46602 * 13 12 11 15 Xx 1.56995 * 120.12468 * 180.25191 * 14 13 12 16 15 O 1.42000 * 120.00476 * 180.27592 * 15 14 13 17 16 O 1.41999 * 120.00100 * 0.27984 * 15 14 13 18 17 C 1.38003 * 119.94368 * 270.02465 * 10 9 6 19 18 C 1.53951 * 113.57809 * 140.75725 * 4 2 1 20 19 C 1.53165 * 86.69300 * 139.37201 * 19 4 2 21 20 C 1.52907 * 121.13489 * 100.81831 * 20 19 4 22 21 C 1.53947 * 86.78355 * 100.82374 * 21 20 19 23 22 C 1.52910 * 121.13749 * 209.37982 * 20 19 4 24 23 C 1.52900 * 88.03797 * 335.10047 * 20 19 4 25 24 H 1.09002 * 109.47113 * 290.33795 * 5 4 2 26 25 H 1.08998 * 109.47371 * 170.33526 * 5 4 2 27 26 H 1.09002 * 109.46735 * 60.00854 * 9 6 5 28 27 H 1.08998 * 109.47635 * 300.00654 * 9 6 5 29 28 H 1.08003 * 119.87808 * 359.97438 * 11 10 9 30 29 H 1.08002 * 119.93873 * 179.97438 * 12 11 10 31 30 H 1.07998 * 120.06154 * 179.70417 * 13 12 11 32 31 H 0.96701 * 114.00360 * 180.02562 * 16 15 14 33 32 H 0.96705 * 114.00493 * 179.97438 * 17 15 14 34 33 H 1.07994 * 120.05704 * 359.97438 * 18 10 9 35 34 H 1.09003 * 113.66147 * 253.88123 * 19 4 2 36 35 H 1.08999 * 113.66260 * 24.93791 * 19 4 2 37 36 H 1.09004 * 113.66049 * 215.29520 * 21 20 19 38 37 H 1.09001 * 113.66368 * 346.34795 * 21 20 19 39 38 H 1.09004 * 113.58156 * 270.12827 * 22 21 20 40 39 H 1.09005 * 113.65488 * 139.34549 * 22 21 20 41 40 H 1.09002 * 113.66150 * 13.64850 * 23 20 19 42 41 H 1.09001 * 113.66154 * 144.70760 * 23 20 19 43 42 H 1.09004 * 113.66231 * 270.42561 * 24 20 19 44 43 H 1.08992 * 113.66671 * 139.37174 * 24 20 19 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 1.0656 -2.5141 -0.2379 6 7 0.2300 -2.2743 -1.4221 7 1 0.8210 -2.1340 -2.2278 8 1 -0.3365 -1.4528 -1.2733 9 6 -0.6405 -3.4354 -1.6503 10 6 -1.4972 -3.1897 -2.8654 11 6 -1.0472 -3.5726 -4.1164 12 6 -1.8289 -3.3506 -5.2366 13 6 -3.0598 -2.7404 -5.1119 14 6 -3.5206 -2.3572 -3.8532 15 8 -5.3875 -1.2732 -2.4213 16 8 -5.7274 -1.4385 -4.8515 17 6 -2.7291 -2.5828 -2.7285 18 6 3.2270 -1.2916 -0.8932 19 6 3.9210 -2.0788 0.2225 20 6 4.1106 -3.5928 0.1217 21 6 5.5628 -3.2960 -0.2943 22 6 5.4273 -1.9585 0.4559 23 6 2.9178 -1.4712 1.2034 24 1 0.4272 -2.6657 0.6325 25 1 1.6776 -3.4016 -0.3986 26 1 -1.2789 -3.5874 -0.7800 27 1 -0.0282 -4.3227 -1.8112 28 1 -0.0822 -4.0466 -4.2192 29 1 -1.4725 -3.6512 -6.2108 30 1 -3.6670 -2.5632 -5.9873 31 1 -6.2608 -0.8579 -2.4297 32 1 -6.5728 -1.0097 -4.6602 33 1 -3.0794 -2.2844 -1.7516 34 1 3.1106 -1.8538 -1.8198 35 1 3.6421 -0.2959 -1.0494 36 1 4.0263 -4.1088 1.0782 37 1 3.5161 -4.0567 -0.6654 38 1 5.6933 -3.1810 -1.3703 39 1 6.2921 -3.9733 0.1501 40 1 5.8848 -1.1168 -0.0642 41 1 5.7131 -2.0151 1.5063 42 1 3.2461 -0.5258 1.6355 43 1 2.5544 -2.1765 1.9507 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=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 REAL300018642131.mol2 44 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 01:20:53 Heat of formation + Delta-G solvation = 131.582612 kcal Electronic energy + Delta-G solvation = -25818.217408 eV Core-core repulsion = 21989.842188 eV Total energy + Delta-G solvation = -3828.375220 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.88 seconds Orbital eigenvalues (eV) -43.04799 -41.73046 -40.19715 -38.65513 -35.82819 -34.50753 -33.81391 -33.21706 -32.71456 -32.59052 -29.56195 -27.73451 -26.94362 -26.70478 -25.27495 -24.58866 -23.46912 -22.47143 -20.70251 -19.71563 -19.03832 -18.73742 -18.24078 -17.69904 -17.43141 -16.64387 -16.50391 -16.39082 -15.96309 -15.73524 -15.49187 -15.17166 -15.11712 -14.99846 -14.90444 -14.57220 -14.38424 -14.21886 -14.10512 -13.62732 -13.60452 -13.35899 -13.03342 -12.81698 -12.09897 -11.77297 -11.44470 -11.36624 -11.29791 -11.25070 -11.21533 -11.19804 -11.02725 -10.04551 -9.64481 -9.49766 -8.96263 -6.37239 -3.26113 -1.29518 -1.02064 0.39551 1.37816 1.75553 2.20498 2.33485 2.56558 2.66841 2.79819 2.84051 2.96732 2.98135 3.09662 3.20620 3.30683 3.35616 3.39770 3.54024 3.56295 3.63691 3.72644 3.75835 3.85144 3.92909 3.99653 4.12305 4.28011 4.31770 4.35933 4.40084 4.44447 4.47964 4.66786 4.73272 4.77775 4.86739 4.94432 5.04308 5.11375 5.27419 5.37156 5.54799 6.37427 6.56242 8.58265 8.89891 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.501 3.499 3 O -0.644 6.644 4 C -0.192 4.192 5 C 0.039 3.961 6 N -0.503 5.503 7 H 0.415 0.585 8 H 0.441 0.559 9 C 0.048 3.952 10 C -0.115 4.115 11 C -0.088 4.088 12 C -0.073 4.073 13 C -0.082 4.082 14 C 0.304 3.696 15 O -0.638 6.638 16 O -0.648 6.648 17 C -0.084 4.084 18 C -0.090 4.090 19 C -0.110 4.110 20 C -0.119 4.119 21 C -0.139 4.139 22 C -0.128 4.128 23 C -0.085 4.085 24 H 0.127 0.873 25 H 0.117 0.883 26 H 0.144 0.856 27 H 0.144 0.856 28 H 0.162 0.838 29 H 0.174 0.826 30 H 0.178 0.822 31 H 0.344 0.656 32 H 0.342 0.658 33 H 0.180 0.820 34 H 0.057 0.943 35 H 0.107 0.893 36 H 0.086 0.914 37 H 0.061 0.939 38 H 0.079 0.921 39 H 0.068 0.932 40 H 0.071 0.929 41 H 0.084 0.916 42 H 0.100 0.900 43 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.636 -16.545 -6.920 18.298 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 -0.616 6.616 2 C 0.335 3.665 3 O -0.554 6.554 4 C -0.195 4.195 5 C -0.083 4.083 6 N -0.009 5.009 7 H 0.245 0.755 8 H 0.290 0.710 9 C -0.074 4.074 10 C -0.115 4.115 11 C -0.106 4.106 12 C -0.091 4.091 13 C -0.100 4.100 14 C 0.291 3.709 15 O -0.467 6.467 16 O -0.477 6.477 17 C -0.102 4.102 18 C -0.127 4.127 19 C -0.110 4.110 20 C -0.156 4.156 21 C -0.177 4.177 22 C -0.166 4.166 23 C -0.123 4.123 24 H 0.145 0.855 25 H 0.135 0.865 26 H 0.162 0.838 27 H 0.162 0.838 28 H 0.179 0.821 29 H 0.191 0.809 30 H 0.195 0.805 31 H 0.180 0.820 32 H 0.178 0.822 33 H 0.197 0.803 34 H 0.075 0.925 35 H 0.125 0.875 36 H 0.105 0.895 37 H 0.079 0.921 38 H 0.097 0.903 39 H 0.087 0.913 40 H 0.090 0.910 41 H 0.102 0.898 42 H 0.118 0.882 43 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 4.707 -16.970 -6.808 18.881 hybrid contribution -1.894 1.008 0.056 2.147 sum 2.813 -15.962 -6.751 17.558 Atomic orbital electron populations 1.90513 1.17683 1.89038 1.64363 1.17977 0.85848 0.85762 0.76948 1.90798 1.73366 1.32710 1.58526 1.23791 0.96354 0.97961 1.01396 1.23315 0.95557 1.01728 0.87737 1.44725 1.18523 1.19726 1.17902 0.75509 0.71012 1.22415 0.95340 0.90031 0.99644 1.19369 0.93015 1.04094 0.95061 1.21666 1.01191 0.96917 0.90860 1.21366 0.89809 0.96864 1.01067 1.21939 0.95121 0.95137 0.97819 1.28581 0.58263 0.91859 0.92205 1.93441 1.37922 1.84977 1.30392 1.93452 1.37969 1.84937 1.31388 1.21528 0.90285 0.96526 1.01910 1.22701 0.94098 1.01615 0.94283 1.22639 0.95236 0.95296 0.97833 1.22744 0.97326 0.94138 1.01392 1.22809 0.96430 0.97901 1.00541 1.22742 0.95036 0.97815 1.00988 1.22539 0.93576 1.02022 0.94126 0.85484 0.86481 0.83773 0.83839 0.82078 0.80885 0.80505 0.81991 0.82204 0.80330 0.92484 0.87492 0.89547 0.92062 0.90266 0.91346 0.91036 0.89784 0.88179 0.91280 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.70 -7.04 14.96 -20.23 -0.30 -7.35 16 2 C 0.50 4.37 6.98 36.01 0.25 4.63 16 3 O -0.64 -9.73 17.19 -20.23 -0.35 -10.08 16 4 C -0.19 0.04 1.04 -154.68 -0.16 -0.12 16 5 C 0.04 -0.30 4.49 -3.82 -0.02 -0.32 16 6 N -0.50 5.33 1.66 -115.06 -0.19 5.14 16 7 H 0.42 -5.42 8.38 -39.29 -0.33 -5.75 16 8 H 0.44 -2.73 5.80 -39.29 -0.23 -2.95 16 9 C 0.05 -0.67 5.50 -4.98 -0.03 -0.70 16 10 C -0.11 1.26 5.35 -104.67 -0.56 0.70 16 11 C -0.09 1.07 9.70 -39.48 -0.38 0.68 16 12 C -0.07 0.73 10.03 -39.63 -0.40 0.34 16 13 C -0.08 0.49 9.75 -39.25 -0.38 0.10 16 14 C 0.30 -0.82 9.80 -38.73 -0.38 -1.20 16 15 O -0.64 -3.78 17.25 -57.73 -1.00 -4.77 16 16 O -0.65 -3.69 17.25 -57.73 -1.00 -4.69 16 17 C -0.08 0.53 9.40 -39.25 -0.37 0.16 16 18 C -0.09 0.11 6.86 -26.15 -0.18 -0.07 16 19 C -0.11 0.21 0.97 -154.59 -0.15 0.06 16 20 C -0.12 0.54 6.89 -26.29 -0.18 0.36 16 21 C -0.14 0.40 8.08 -25.75 -0.21 0.19 16 22 C -0.13 0.12 7.84 -26.28 -0.21 -0.09 16 23 C -0.08 -0.06 6.96 -26.29 -0.18 -0.24 16 24 H 0.13 -0.97 8.14 -51.93 -0.42 -1.39 16 25 H 0.12 -1.31 5.75 -51.93 -0.30 -1.61 16 26 H 0.14 -2.06 8.08 -51.93 -0.42 -2.48 16 27 H 0.14 -2.52 8.08 -51.93 -0.42 -2.94 16 28 H 0.16 -2.52 8.06 -52.48 -0.42 -2.94 16 29 H 0.17 -2.14 8.06 -52.49 -0.42 -2.56 16 30 H 0.18 -0.92 7.77 -52.49 -0.41 -1.33 16 31 H 0.34 1.25 8.90 45.56 0.41 1.65 16 32 H 0.34 1.17 8.90 45.56 0.41 1.57 16 33 H 0.18 -0.97 7.77 -52.49 -0.41 -1.37 16 34 H 0.06 -0.30 7.88 -51.93 -0.41 -0.71 16 35 H 0.11 0.31 7.59 -51.93 -0.39 -0.08 16 36 H 0.09 -0.39 8.14 -51.93 -0.42 -0.81 16 37 H 0.06 -0.44 7.06 -51.93 -0.37 -0.80 16 38 H 0.08 -0.25 8.14 -51.93 -0.42 -0.68 16 39 H 0.07 -0.19 8.14 -51.93 -0.42 -0.61 16 40 H 0.07 0.01 8.14 -51.93 -0.42 -0.41 16 41 H 0.08 -0.06 8.14 -51.93 -0.42 -0.48 16 42 H 0.10 0.45 8.03 -51.93 -0.42 0.03 16 43 H 0.07 -0.08 8.10 -51.93 -0.42 -0.50 16 LS Contribution 351.01 15.07 5.29 5.29 Total: 0.00 -30.96 351.01 -8.17 -39.13 By element: Atomic # 1 Polarization: -20.07 SS G_CDS: -7.09 Total: -27.16 kcal Atomic # 6 Polarization: 8.02 SS G_CDS: -3.53 Total: 4.49 kcal Atomic # 7 Polarization: 5.33 SS G_CDS: -0.19 Total: 5.14 kcal Atomic # 8 Polarization: -24.25 SS G_CDS: -2.64 Total: -26.89 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -30.96 -8.17 -39.13 kcal The number of atoms in the molecule is 43 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. REAL300018642131.mol2 44 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 170.713 kcal (2) G-P(sol) polarization free energy of solvation -30.964 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 139.749 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.166 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -39.130 kcal (6) G-S(sol) free energy of system = (1) + (5) 131.583 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.88 seconds