Wall clock time and date at job start Thu Jan 16 2020 22:50:03 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 1.50701 * 1 3 3 C 1.38232 * 120.00108 * 2 1 4 4 C 1.38240 * 119.99835 * 180.02562 * 3 2 1 5 5 C 1.50696 * 119.99858 * 179.97438 * 4 3 2 6 6 C 1.38229 * 119.99839 * 359.96348 * 4 3 2 7 7 C 1.38230 * 120.00186 * 0.02562 * 6 4 3 8 8 C 1.50703 * 119.99952 * 179.97438 * 7 6 4 9 9 N 1.46906 * 109.47158 * 220.00095 * 8 7 6 10 10 H 1.00898 * 109.46959 * 295.00250 * 9 8 7 11 11 H 1.00900 * 109.46743 * 55.00609 * 9 8 7 12 12 C 1.46898 * 109.46989 * 174.99877 * 9 8 7 13 13 C 1.50706 * 109.47117 * 180.02562 * 12 9 8 14 14 C 1.38370 * 119.87238 * 269.72792 * 13 12 9 15 15 C 1.37976 * 120.11836 * 179.76566 * 14 13 12 16 16 C 1.39397 * 119.87666 * 0.52560 * 15 14 13 17 Xx 1.56999 * 120.12027 * 179.70459 * 16 15 14 18 17 O 1.42005 * 119.99626 * 180.02562 * 17 16 15 19 18 O 1.41996 * 120.00231 * 0.02562 * 17 16 15 20 19 C 1.39384 * 119.75507 * 359.72811 * 16 15 14 21 20 C 1.37982 * 119.88159 * 359.97438 * 20 16 15 22 21 C 1.50695 * 109.47332 * 100.00186 * 8 7 6 23 22 O 1.21927 * 120.00030 * 119.99817 * 22 8 7 24 23 O 1.21922 * 120.00078 * 300.00207 * 22 8 7 25 24 C 1.38230 * 120.00203 * 0.25803 * 7 6 4 26 25 H 1.08999 * 109.47137 * 89.99725 * 1 2 3 27 26 H 1.08992 * 109.47275 * 209.99969 * 1 2 3 28 27 H 1.09000 * 109.46841 * 329.99843 * 1 2 3 29 28 H 1.08001 * 120.00035 * 0.02562 * 3 2 1 30 29 H 1.08997 * 109.47617 * 269.98629 * 5 4 3 31 30 H 1.09002 * 109.47158 * 29.98584 * 5 4 3 32 31 H 1.09002 * 109.47160 * 149.98084 * 5 4 3 33 32 H 1.08003 * 119.99602 * 180.02562 * 6 4 3 34 33 H 1.09007 * 109.47327 * 340.00100 * 8 7 6 35 34 H 1.09001 * 109.47062 * 300.00071 * 12 9 8 36 35 H 1.09004 * 109.47151 * 60.00164 * 12 9 8 37 36 H 1.07995 * 119.93988 * 0.02562 * 14 13 12 38 37 H 1.07997 * 120.06444 * 180.23365 * 15 14 13 39 38 H 0.96699 * 113.99879 * 179.97438 * 18 17 16 40 39 H 0.96703 * 114.00114 * 179.97438 * 19 17 16 41 40 H 1.08006 * 120.06355 * 180.02562 * 20 16 15 42 41 H 1.07998 * 119.94112 * 180.02562 * 21 20 16 43 42 H 1.08004 * 120.00109 * 179.72479 * 25 7 6 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 2.1982 1.1971 0.0000 4 6 3.5806 1.1970 -0.0005 5 6 4.3341 2.5021 -0.0011 6 6 4.2717 -0.0001 -0.0003 7 6 3.5805 -1.1972 -0.0001 8 6 4.3339 -2.5023 -0.0004 9 7 3.6596 -3.4569 -0.8905 10 1 2.7470 -3.6755 -0.5197 11 1 3.5609 -3.0491 -1.8081 12 6 4.4576 -4.6866 -0.9844 13 6 3.7661 -5.6656 -1.8980 14 6 2.8611 -6.5735 -1.3771 15 6 2.2215 -7.4688 -2.2095 16 6 2.4967 -7.4649 -3.5761 17 8 2.0601 -8.4799 -5.9191 18 8 0.8442 -9.4151 -3.9965 19 6 3.4132 -6.5516 -4.0945 20 6 4.0424 -5.6566 -3.2538 21 6 4.3719 -3.0608 1.3987 22 8 3.8826 -4.1528 1.6327 23 8 4.8920 -2.4207 2.2967 24 6 2.1982 -1.1972 -0.0055 25 1 -0.3633 0.0000 -1.0277 26 1 -0.3633 -0.8899 0.5138 27 1 -0.3633 0.8900 0.5139 28 1 1.6582 2.1324 0.0004 29 1 4.5156 2.8165 -1.0289 30 1 3.7451 3.2620 0.5126 31 1 5.2866 2.3719 0.5127 32 1 5.3517 -0.0001 -0.0003 33 1 5.3518 -2.3342 -0.3523 34 1 5.4434 -4.4503 -1.3850 35 1 4.5642 -5.1272 0.0069 36 1 2.6519 -6.5785 -0.3176 37 1 1.5125 -8.1745 -1.8025 38 1 1.5699 -9.1439 -6.4229 39 1 0.4533 -10.0017 -4.6584 40 1 3.6298 -6.5440 -5.1526 41 1 4.7523 -4.9483 -3.6545 42 1 1.6581 -2.1325 -0.0098 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 REAL300018010669.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 22:50:03 Heat of formation + Delta-G solvation = 108.526097 kcal Electronic energy + Delta-G solvation = -26024.597448 eV Core-core repulsion = 22094.307761 eV Total energy + Delta-G solvation = -3930.289687 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 = 4.24 seconds Orbital eigenvalues (eV) -43.01466 -41.28655 -40.12652 -38.52141 -34.96129 -34.70819 -34.44893 -33.34761 -33.17947 -32.79489 -32.57508 -29.09196 -28.13468 -28.10848 -27.19628 -24.86960 -23.54104 -22.67871 -22.05788 -21.21025 -19.89188 -19.18819 -17.99556 -17.61060 -17.30785 -17.09497 -16.82682 -16.67933 -16.16653 -15.76060 -15.65955 -15.62998 -15.16472 -15.03179 -15.01018 -14.93993 -14.73229 -14.31054 -14.26283 -14.14142 -14.07090 -13.71832 -13.61352 -13.18337 -13.03535 -12.79271 -12.34181 -12.21311 -11.41728 -11.26910 -11.22996 -11.20151 -10.27996 -10.05109 -9.95247 -9.80879 -9.75596 -9.38260 -6.38220 -3.24069 -1.29275 -0.90664 -0.08174 0.14860 0.52989 1.40962 1.94252 2.27478 2.40497 2.54693 2.55577 2.64310 2.75103 2.88794 2.94497 3.10556 3.23371 3.45583 3.60179 3.61908 3.65971 3.80426 3.84537 3.88569 3.94705 3.95959 3.99773 4.15308 4.18942 4.21657 4.29668 4.37780 4.40371 4.48358 4.49022 4.57294 4.66033 4.79133 4.93459 5.06511 5.12017 5.32622 5.44327 5.76385 6.37798 6.56438 8.14988 8.41590 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.069 4.069 3 C -0.111 4.111 4 C -0.070 4.070 5 C -0.119 4.119 6 C -0.091 4.091 7 C -0.091 4.091 8 C -0.006 4.006 9 N -0.481 5.481 10 H 0.425 0.575 11 H 0.410 0.590 12 C 0.035 3.965 13 C -0.140 4.140 14 C -0.044 4.044 15 C -0.107 4.107 16 C 0.328 3.672 17 O -0.656 6.656 18 O -0.648 6.648 19 C -0.110 4.110 20 C -0.057 4.057 21 C 0.500 3.500 22 O -0.669 6.669 23 O -0.621 6.621 24 C -0.133 4.133 25 H 0.074 0.926 26 H 0.069 0.931 27 H 0.072 0.928 28 H 0.128 0.872 29 H 0.074 0.926 30 H 0.071 0.929 31 H 0.072 0.928 32 H 0.130 0.870 33 H 0.140 0.860 34 H 0.135 0.865 35 H 0.176 0.824 36 H 0.180 0.820 37 H 0.180 0.820 38 H 0.340 0.660 39 H 0.341 0.659 40 H 0.178 0.822 41 H 0.170 0.830 42 H 0.116 0.884 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.128 4.640 -8.757 9.911 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 -0.176 4.176 2 C -0.069 4.069 3 C -0.129 4.129 4 C -0.070 4.070 5 C -0.176 4.176 6 C -0.110 4.110 7 C -0.092 4.092 8 C -0.112 4.112 9 N 0.028 4.972 10 H 0.259 0.741 11 H 0.240 0.760 12 C -0.087 4.087 13 C -0.140 4.140 14 C -0.062 4.062 15 C -0.125 4.125 16 C 0.316 3.684 17 O -0.485 6.485 18 O -0.478 6.478 19 C -0.127 4.127 20 C -0.075 4.075 21 C 0.329 3.671 22 O -0.586 6.586 23 O -0.528 6.528 24 C -0.151 4.151 25 H 0.092 0.908 26 H 0.088 0.912 27 H 0.090 0.910 28 H 0.146 0.854 29 H 0.093 0.907 30 H 0.090 0.910 31 H 0.091 0.909 32 H 0.148 0.852 33 H 0.158 0.842 34 H 0.153 0.847 35 H 0.193 0.807 36 H 0.197 0.803 37 H 0.197 0.803 38 H 0.176 0.824 39 H 0.177 0.823 40 H 0.195 0.805 41 H 0.187 0.813 42 H 0.134 0.866 Dipole moment (debyes) X Y Z Total from point charges 1.133 5.411 -7.245 9.114 hybrid contribution -1.331 -1.327 -1.891 2.666 sum -0.199 4.084 -9.136 10.009 Atomic orbital electron populations 1.20855 0.90501 1.03608 1.02639 1.19837 0.96391 0.92595 0.98091 1.21098 0.93615 0.97959 1.00196 1.19966 0.93807 0.95457 0.97812 1.20857 1.00381 0.93661 1.02681 1.20782 1.00154 0.90713 0.99326 1.19130 0.93311 0.92501 1.04225 1.24241 0.98020 0.88464 1.00469 1.44103 1.19702 1.15668 1.17683 0.74077 0.76040 1.22762 0.95503 0.82971 1.07445 1.20125 0.99993 0.99884 0.94017 1.21458 0.92852 0.90995 1.00873 1.21771 1.02001 1.00582 0.88103 1.28954 0.87341 0.76538 0.75592 1.93447 1.66938 1.57381 1.30757 1.93456 1.67289 1.58078 1.28940 1.21652 0.94078 0.91966 1.05033 1.21228 0.98383 0.97104 0.90796 1.17837 0.80538 0.85074 0.83626 1.90767 1.58365 1.26072 1.83378 1.90919 1.53028 1.65428 1.43433 1.20656 0.92720 0.98055 1.03683 0.90785 0.91158 0.90950 0.85433 0.90749 0.91050 0.90935 0.85238 0.84228 0.84683 0.80667 0.80290 0.80333 0.82359 0.82269 0.80503 0.81314 0.86578 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 C -0.12 0.36 10.01 36.01 0.36 0.72 16 2 C -0.07 0.10 5.88 -104.62 -0.62 -0.51 16 3 C -0.11 0.11 9.36 -39.58 -0.37 -0.26 16 4 C -0.07 0.05 5.88 -104.63 -0.62 -0.56 16 5 C -0.12 0.26 10.01 36.00 0.36 0.62 16 6 C -0.09 0.08 9.32 -39.59 -0.37 -0.29 16 7 C -0.09 0.19 4.74 -104.63 -0.50 -0.31 16 8 C -0.01 0.02 2.53 -70.01 -0.18 -0.15 16 9 N -0.48 5.07 1.25 -110.45 -0.14 4.93 16 10 H 0.43 -4.45 6.72 -39.29 -0.26 -4.72 16 11 H 0.41 -6.13 8.59 -39.29 -0.34 -6.47 16 12 C 0.03 -0.36 5.11 -4.97 -0.03 -0.39 16 13 C -0.14 1.44 5.36 -104.52 -0.56 0.88 16 14 C -0.04 0.37 9.68 -39.63 -0.38 -0.02 16 15 C -0.11 0.57 9.75 -39.25 -0.38 0.19 16 16 C 0.33 -0.91 9.80 -38.72 -0.38 -1.29 16 17 O -0.66 -3.50 17.25 -57.73 -1.00 -4.49 16 18 O -0.65 -3.61 17.25 -57.73 -1.00 -4.61 16 19 C -0.11 0.70 9.75 -39.25 -0.38 0.32 16 20 C -0.06 0.60 9.68 -39.63 -0.38 0.21 16 21 C 0.50 2.79 7.00 36.00 0.25 3.04 16 22 O -0.67 -4.58 14.79 -20.23 -0.30 -4.88 16 23 O -0.62 -7.79 17.87 -20.23 -0.36 -8.15 16 24 C -0.13 0.33 8.96 -39.58 -0.35 -0.03 16 25 H 0.07 -0.31 8.14 -51.93 -0.42 -0.74 16 26 H 0.07 -0.22 8.09 -51.93 -0.42 -0.64 16 27 H 0.07 -0.21 8.09 -51.93 -0.42 -0.63 16 28 H 0.13 -0.29 8.06 -52.49 -0.42 -0.72 16 29 H 0.07 -0.25 8.14 -51.93 -0.42 -0.67 16 30 H 0.07 -0.17 8.09 -51.93 -0.42 -0.59 16 31 H 0.07 -0.14 8.09 -51.93 -0.42 -0.56 16 32 H 0.13 -0.24 8.04 -52.48 -0.42 -0.66 16 33 H 0.14 -0.86 7.95 -51.93 -0.41 -1.27 16 34 H 0.14 -1.75 8.05 -51.93 -0.42 -2.17 16 35 H 0.18 -1.12 5.59 -51.93 -0.29 -1.41 16 36 H 0.18 -1.63 8.06 -52.49 -0.42 -2.06 16 37 H 0.18 -0.80 7.77 -52.49 -0.41 -1.21 16 38 H 0.34 1.05 8.90 45.56 0.41 1.46 16 39 H 0.34 1.09 8.90 45.56 0.41 1.50 16 40 H 0.18 -1.03 7.77 -52.48 -0.41 -1.43 16 41 H 0.17 -2.36 8.06 -52.49 -0.42 -2.78 16 42 H 0.12 -0.60 6.73 -52.48 -0.35 -0.95 16 LS Contribution 359.07 15.07 5.41 5.41 Total: 0.00 -28.13 359.07 -8.20 -36.33 By element: Atomic # 1 Polarization: -20.41 SS G_CDS: -6.30 Total: -26.71 kcal Atomic # 6 Polarization: 6.69 SS G_CDS: -4.52 Total: 2.17 kcal Atomic # 7 Polarization: 5.07 SS G_CDS: -0.14 Total: 4.93 kcal Atomic # 8 Polarization: -19.48 SS G_CDS: -2.65 Total: -22.13 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -28.13 -8.20 -36.33 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. REAL300018010669.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 144.853 kcal (2) G-P(sol) polarization free energy of solvation -28.128 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 116.725 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.199 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.327 kcal (6) G-S(sol) free energy of system = (1) + (5) 108.526 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.24 seconds