Wall clock time and date at job start Thu Jan 16 2020 23:24:01 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 C 2 2 C 1.50697 * 1 3 3 C 1.38214 * 120.00133 * 2 1 4 4 C 1.38261 * 120.00055 * 180.21287 * 3 2 1 5 5 C 1.38207 * 119.99982 * 359.52672 * 4 3 2 6 6 C 1.50700 * 120.00120 * 180.25866 * 5 4 3 7 7 N 1.46904 * 109.46964 * 320.00029 * 6 5 4 8 8 H 1.00900 * 109.47105 * 305.94129 * 7 6 5 9 9 H 1.00894 * 109.46696 * 65.94569 * 7 6 5 10 10 C 1.46901 * 109.46966 * 185.93912 * 7 6 5 11 11 C 1.50698 * 109.47040 * 174.64415 * 10 7 6 12 12 C 1.37953 * 120.05987 * 99.27734 * 11 10 7 13 13 C 1.38399 * 120.11895 * 179.72257 * 12 11 10 14 14 C 1.38344 * 120.24307 * 0.55592 * 13 12 11 15 15 C 1.37996 * 120.12629 * 359.71819 * 14 13 12 16 16 C 1.39369 * 119.87325 * 0.02562 * 15 14 13 17 Xx 1.57006 * 120.11992 * 180.02562 * 16 15 14 18 17 O 1.42002 * 119.99689 * 189.33586 * 17 16 15 19 18 O 1.41997 * 119.99813 * 9.33725 * 17 16 15 20 19 C 1.50697 * 109.47239 * 80.00210 * 6 5 4 21 20 O 1.21921 * 120.00464 * 79.27971 * 20 6 5 22 21 O 1.21923 * 120.00041 * 259.28091 * 20 6 5 23 22 C 1.38262 * 119.99986 * 0.28167 * 5 4 3 24 23 C 1.38208 * 119.99747 * 359.95343 * 23 5 4 25 24 C 1.50701 * 119.99562 * 180.02562 * 24 23 5 26 25 H 1.09008 * 109.47116 * 270.21529 * 1 2 3 27 26 H 1.08997 * 109.47110 * 30.21595 * 1 2 3 28 27 H 1.08999 * 109.47090 * 150.21763 * 1 2 3 29 28 H 1.07999 * 120.00132 * 0.02562 * 3 2 1 30 29 H 1.08003 * 119.99782 * 179.80972 * 4 3 2 31 30 H 1.09002 * 109.47277 * 200.00174 * 6 5 4 32 31 H 1.08992 * 109.47585 * 294.64624 * 10 7 6 33 32 H 1.09005 * 109.46966 * 54.65008 * 10 7 6 34 33 H 1.07993 * 119.94150 * 0.02562 * 12 11 10 35 34 H 1.08003 * 119.87351 * 180.27646 * 13 12 11 36 35 H 1.08003 * 119.93841 * 179.74768 * 14 13 12 37 36 H 1.07996 * 120.06566 * 179.97438 * 15 14 13 38 37 H 0.96706 * 113.99393 * 185.03797 * 18 17 16 39 38 H 0.96700 * 114.00012 * 179.97438 * 19 17 16 40 39 H 1.07999 * 119.99590 * 179.97438 * 23 5 4 41 40 H 1.09004 * 109.47430 * 90.00265 * 25 24 23 42 41 H 1.09004 * 109.47048 * 210.00302 * 25 24 23 43 42 H 1.08995 * 109.47602 * 329.99852 * 25 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5070 0.0000 0.0000 3 6 2.1981 1.1970 0.0000 4 6 3.5807 1.1969 -0.0044 5 6 4.2717 0.0000 0.0010 6 6 5.7787 0.0000 0.0020 7 7 6.2690 1.0573 -0.8923 8 1 5.8553 0.9440 -1.8056 9 1 6.0153 1.9591 -0.5176 10 6 7.7311 0.9666 -1.0023 11 6 8.2211 1.9646 -2.0195 12 6 8.7410 3.1739 -1.6064 13 6 9.1967 4.0890 -2.5393 14 6 9.1232 3.8018 -3.8906 15 6 8.5999 2.5976 -4.3153 16 6 8.1444 1.6702 -3.3800 17 8 6.9058 -0.5590 -2.9247 18 8 7.6521 -0.0857 -5.2200 19 6 6.2801 0.2525 1.4005 20 8 6.2976 -0.6546 2.2150 21 8 6.6683 1.3639 1.7177 22 6 3.5804 -1.1973 0.0050 23 6 2.1983 -1.1973 0.0045 24 6 1.4449 -2.5024 0.0095 25 1 -0.3634 0.0039 1.0277 26 1 -0.3633 0.8880 -0.5172 27 1 -0.3633 -0.8919 -0.5104 28 1 1.6581 2.1323 0.0004 29 1 4.1207 2.1323 -0.0076 30 1 6.1423 -0.9671 -0.3452 31 1 8.1824 1.1832 -0.0341 32 1 8.0101 -0.0392 -1.3165 33 1 8.7970 3.4048 -0.5530 34 1 9.6071 5.0326 -2.2113 35 1 9.4766 4.5212 -4.6146 36 1 8.5426 2.3746 -5.3705 37 1 6.6398 -1.4124 -3.2937 38 1 7.2568 -0.9458 -5.4176 39 1 4.1205 -2.1326 0.0088 40 1 1.2628 -2.8130 1.0383 41 1 0.4926 -2.3741 -0.5053 42 1 2.0340 -3.2641 -0.5011 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018078868.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:24:01 Heat of formation + Delta-G solvation = 109.398785 kcal Electronic energy + Delta-G solvation = -27017.035259 eV Core-core repulsion = 23086.783414 eV Total energy + Delta-G solvation = -3930.251845 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 1.78 seconds Orbital eigenvalues (eV) -42.67532 -41.23734 -40.02598 -38.29929 -35.20361 -34.42440 -33.67439 -33.48200 -33.17777 -32.85436 -32.67199 -29.94506 -28.38875 -27.34741 -26.26472 -24.56852 -23.54981 -23.07040 -21.82686 -20.76761 -19.52211 -19.09769 -17.85031 -17.69957 -17.37385 -16.70545 -16.65154 -16.43649 -16.08951 -15.96812 -15.48090 -15.35201 -15.28629 -15.15294 -14.95480 -14.83727 -14.47166 -14.29362 -14.14766 -13.77575 -13.71407 -13.58454 -13.33920 -13.17823 -12.86100 -12.81232 -11.99736 -11.94970 -11.70296 -11.40330 -11.33577 -11.28825 -10.31407 -10.00299 -9.75254 -9.69293 -9.59652 -9.06674 -6.70134 -3.55572 -1.29979 -1.03001 0.13165 0.37399 0.90274 1.41385 1.98444 2.34754 2.54960 2.71605 2.83558 2.87924 3.02421 3.04805 3.07923 3.25815 3.41734 3.60844 3.79568 3.82574 3.84980 3.88270 3.97710 4.03442 4.08205 4.13824 4.16737 4.21407 4.26042 4.28823 4.44087 4.45839 4.56343 4.59422 4.73293 4.76782 4.86283 4.92994 5.12008 5.22376 5.35651 5.42048 5.66576 5.96648 6.09543 6.38951 8.37796 8.65936 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.121 4.121 2 C -0.077 4.077 3 C -0.108 4.108 4 C -0.124 4.124 5 C -0.098 4.098 6 C 0.004 3.996 7 N -0.471 5.471 8 H 0.418 0.582 9 H 0.416 0.584 10 C 0.049 3.951 11 C -0.127 4.127 12 C -0.051 4.051 13 C -0.105 4.105 14 C -0.051 4.051 15 C -0.112 4.112 16 C 0.320 3.680 17 O -0.716 6.716 18 O -0.611 6.611 19 C 0.500 3.500 20 O -0.630 6.630 21 O -0.672 6.672 22 C -0.082 4.082 23 C -0.078 4.078 24 C -0.120 4.120 25 H 0.075 0.925 26 H 0.067 0.933 27 H 0.073 0.927 28 H 0.128 0.872 29 H 0.117 0.883 30 H 0.138 0.862 31 H 0.153 0.847 32 H 0.158 0.842 33 H 0.181 0.819 34 H 0.167 0.833 35 H 0.174 0.826 36 H 0.180 0.820 37 H 0.344 0.656 38 H 0.348 0.652 39 H 0.130 0.870 40 H 0.076 0.924 41 H 0.073 0.927 42 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.460 8.588 -11.838 14.698 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 C -0.177 4.177 2 C -0.077 4.077 3 C -0.126 4.126 4 C -0.143 4.143 5 C -0.099 4.099 6 C -0.101 4.101 7 N 0.035 4.965 8 H 0.253 0.747 9 H 0.249 0.751 10 C -0.073 4.073 11 C -0.128 4.128 12 C -0.069 4.069 13 C -0.122 4.122 14 C -0.069 4.069 15 C -0.129 4.129 16 C 0.308 3.692 17 O -0.548 6.548 18 O -0.441 6.441 19 C 0.330 3.670 20 O -0.539 6.539 21 O -0.588 6.588 22 C -0.101 4.101 23 C -0.078 4.078 24 C -0.177 4.177 25 H 0.093 0.907 26 H 0.086 0.914 27 H 0.092 0.908 28 H 0.146 0.854 29 H 0.135 0.865 30 H 0.155 0.845 31 H 0.170 0.830 32 H 0.175 0.825 33 H 0.198 0.802 34 H 0.185 0.815 35 H 0.191 0.809 36 H 0.197 0.803 37 H 0.182 0.818 38 H 0.185 0.815 39 H 0.148 0.852 40 H 0.094 0.906 41 H 0.091 0.909 42 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 2.280 9.662 -10.834 14.695 hybrid contribution -0.992 -1.769 -1.226 2.370 sum 1.288 7.894 -12.061 14.472 Atomic orbital electron populations 1.20912 0.90795 1.03143 1.02873 1.19890 0.96417 0.92536 0.98899 1.20941 0.93515 0.97903 1.00268 1.20788 0.94989 0.96435 1.02062 1.19203 0.91476 0.94693 1.04480 1.24090 0.94688 0.91999 0.99371 1.44040 1.14551 1.19071 1.18859 0.74674 0.75093 1.22483 0.78952 1.03861 1.02038 1.20393 1.06040 0.96793 0.89621 1.21736 0.94359 0.87890 1.02956 1.21911 0.96898 1.01034 0.92374 1.21628 0.95384 0.92659 0.97233 1.21888 0.97562 0.89577 1.03909 1.29017 0.96282 0.56350 0.87514 1.93118 1.87197 1.35931 1.38565 1.93439 1.82658 1.39463 1.28492 1.17867 0.78735 0.87029 0.83398 1.90882 1.63059 1.50116 1.49854 1.90787 1.59381 1.28625 1.80028 1.20814 0.93564 0.97325 0.98365 1.19797 0.93286 0.95370 0.99393 1.20905 1.00129 0.93645 1.02989 0.90654 0.91367 0.90829 0.85401 0.86480 0.84477 0.82959 0.82505 0.80156 0.81520 0.80892 0.80331 0.81795 0.81495 0.85235 0.90572 0.90861 0.91271 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 C -0.12 0.07 9.60 36.00 0.35 0.42 16 2 C -0.08 -0.12 5.88 -104.63 -0.62 -0.73 16 3 C -0.11 -0.11 9.70 -39.58 -0.38 -0.50 16 4 C -0.12 -0.12 9.30 -39.58 -0.37 -0.49 16 5 C -0.10 -0.22 4.82 -104.62 -0.50 -0.73 16 6 C 0.00 0.01 2.45 -70.02 -0.17 -0.16 16 7 N -0.47 1.89 1.00 -110.46 -0.11 1.78 16 8 H 0.42 -2.28 6.63 -39.29 -0.26 -2.54 16 9 H 0.42 -2.25 6.56 -39.30 -0.26 -2.51 16 10 C 0.05 -0.21 4.24 -4.98 -0.02 -0.23 16 11 C -0.13 0.85 5.38 -104.29 -0.56 0.29 16 12 C -0.05 0.45 9.66 -39.63 -0.38 0.06 16 13 C -0.10 1.03 10.04 -39.48 -0.40 0.64 16 14 C -0.05 0.49 10.03 -39.63 -0.40 0.09 16 15 C -0.11 0.78 9.76 -39.25 -0.38 0.40 16 16 C 0.32 -1.59 9.69 -38.72 -0.38 -1.97 16 17 O -0.72 0.66 12.18 -57.73 -0.70 -0.05 16 18 O -0.61 -1.17 17.29 -57.73 -1.00 -2.16 16 19 C 0.50 4.83 6.52 36.00 0.23 5.07 16 20 O -0.63 -10.00 18.00 -20.23 -0.36 -10.37 16 21 O -0.67 -7.19 15.77 -20.23 -0.32 -7.51 16 22 C -0.08 -0.24 9.33 -39.58 -0.37 -0.61 16 23 C -0.08 -0.17 5.88 -104.63 -0.62 -0.78 16 24 C -0.12 -0.02 9.60 36.01 0.35 0.32 16 25 H 0.07 -0.04 8.14 -51.92 -0.42 -0.47 16 26 H 0.07 -0.11 8.09 -51.93 -0.42 -0.53 16 27 H 0.07 -0.10 5.95 -51.93 -0.31 -0.41 16 28 H 0.13 -0.13 8.06 -52.49 -0.42 -0.55 16 29 H 0.12 -0.20 6.77 -52.48 -0.36 -0.56 16 30 H 0.14 0.20 7.86 -51.93 -0.41 -0.21 16 31 H 0.15 -0.44 6.44 -51.93 -0.33 -0.77 16 32 H 0.16 -0.45 6.00 -51.93 -0.31 -0.76 16 33 H 0.18 -1.76 8.04 -52.49 -0.42 -2.18 16 34 H 0.17 -1.98 8.06 -52.48 -0.42 -2.40 16 35 H 0.17 -2.07 8.06 -52.48 -0.42 -2.49 16 36 H 0.18 -1.19 7.81 -52.49 -0.41 -1.60 16 37 H 0.34 -0.44 8.91 45.56 0.41 -0.03 16 38 H 0.35 -0.07 8.91 45.56 0.41 0.34 16 39 H 0.13 0.30 8.04 -52.49 -0.42 -0.12 16 40 H 0.08 0.03 8.14 -51.93 -0.42 -0.39 16 41 H 0.07 -0.08 5.95 -51.93 -0.31 -0.39 16 42 H 0.07 -0.03 8.08 -51.93 -0.42 -0.45 16 LS Contribution 346.61 15.07 5.22 5.22 Total: 0.00 -23.19 346.61 -7.83 -31.02 By element: Atomic # 1 Polarization: -13.09 SS G_CDS: -5.94 Total: -19.03 kcal Atomic # 6 Polarization: 5.71 SS G_CDS: -4.62 Total: 1.09 kcal Atomic # 7 Polarization: 1.89 SS G_CDS: -0.11 Total: 1.78 kcal Atomic # 8 Polarization: -17.71 SS G_CDS: -2.38 Total: -20.09 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -23.19 -7.83 -31.02 kcal The number of atoms in the molecule is 42 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. REAL300018078868.mol2 43 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 140.424 kcal (2) G-P(sol) polarization free energy of solvation -23.194 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 117.229 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.830 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.025 kcal (6) G-S(sol) free energy of system = (1) + (5) 109.399 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.78 seconds