Wall clock time and date at job start Fri Jan 17 2020 01:01:50 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 1.50708 * 1 3 3 C 1.33965 * 124.51412 * 2 1 4 4 C 1.50701 * 122.43402 * 0.04563 * 3 2 1 5 5 N 1.46901 * 109.47532 * 80.00067 * 4 3 2 6 6 H 1.00901 * 109.46797 * 300.00237 * 5 4 3 7 7 H 1.00896 * 109.46842 * 59.99376 * 5 4 3 8 8 C 1.46900 * 109.47355 * 179.97438 * 5 4 3 9 9 C 1.50699 * 109.46990 * 179.97438 * 8 5 4 10 10 C 1.38351 * 119.94188 * 269.72615 * 9 8 5 11 11 C 1.38386 * 120.24232 * 179.76902 * 10 9 8 12 12 C 1.37946 * 120.12597 * 0.50848 * 11 10 9 13 13 C 1.39413 * 119.87901 * 359.74579 * 12 11 10 14 Xx 1.56991 * 120.12584 * 179.97438 * 13 12 11 15 14 O 1.41997 * 120.00274 * 180.02562 * 14 13 12 16 15 O 1.42001 * 119.99977 * 0.02562 * 14 13 12 17 16 C 1.37995 * 119.93802 * 90.00208 * 9 8 5 18 17 C 1.37264 * 115.13043 * 180.02562 * 3 2 1 19 18 C 1.36965 * 113.27408 * 0.02562 * 18 3 2 20 19 C 1.41758 * 125.46797 * 179.97438 * 19 18 3 21 20 O 1.22500 * 120.00379 * 0.02562 * 20 19 18 22 21 O 1.22500 * 119.99868 * 179.97438 * 20 19 18 23 22 S 1.70609 * 124.51166 * 180.02562 * 2 1 3 24 23 H 1.08999 * 109.47199 * 179.97438 * 1 2 3 25 24 H 1.09006 * 109.46629 * 300.00237 * 1 2 3 26 25 H 1.09001 * 109.46921 * 59.99643 * 1 2 3 27 26 H 1.09001 * 109.47063 * 200.00204 * 4 3 2 28 27 H 1.08997 * 109.47309 * 319.99814 * 4 3 2 29 28 H 1.08996 * 109.46860 * 300.00221 * 8 5 4 30 29 H 1.09003 * 109.46650 * 60.00308 * 8 5 4 31 30 H 1.08002 * 119.87529 * 0.02562 * 10 9 8 32 31 H 1.08002 * 119.93679 * 180.23432 * 11 10 9 33 32 H 1.07995 * 120.06673 * 179.77519 * 12 11 10 34 33 H 0.96699 * 114.00253 * 180.02562 * 15 14 13 35 34 H 0.96701 * 114.00112 * 179.97438 * 16 14 13 36 35 H 1.08005 * 120.06128 * 359.95283 * 17 9 8 37 36 H 1.08001 * 123.36262 * 180.26153 * 18 3 2 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 1.5071 0.0000 0.0000 3 6 2.2661 1.1039 0.0000 4 6 1.6761 2.4905 0.0010 5 7 1.2639 2.8464 1.3654 6 1 0.5733 2.1867 1.6909 7 1 2.0665 2.8219 1.9763 8 6 0.6893 4.1984 1.3664 9 6 0.2659 4.5631 2.7660 10 6 -1.0165 4.2737 3.1970 11 6 -1.4103 4.6015 4.4825 12 6 -0.5285 5.2288 5.3380 13 6 0.7633 5.5276 4.9073 14 8 3.0863 6.5455 5.4343 15 8 1.3682 6.5843 7.1938 16 6 1.1562 5.1904 3.6134 17 6 3.6204 0.8801 -0.0006 18 6 3.9492 -0.4495 -0.0016 19 6 5.2675 -0.9709 -0.0028 20 8 6.2272 -0.2097 -0.0026 21 8 5.4469 -2.1827 -0.0032 22 16 2.4737 -1.4058 -0.0006 23 1 -0.3633 -1.0276 -0.0005 24 1 -0.3633 0.5139 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 2.4221 3.2031 -0.3507 27 1 0.8090 2.5169 -0.6590 28 1 1.4357 4.9106 1.0149 29 1 -0.1778 4.2250 0.7063 30 1 -1.7114 3.7863 2.5292 31 1 -2.4114 4.3699 4.8151 32 1 -0.8381 5.4875 6.3398 33 1 3.6333 6.9843 6.1001 34 1 2.0564 7.0199 7.7150 35 1 2.1559 5.4192 3.2746 36 1 4.3535 1.6732 0.0035 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300018536106.mol2 37 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 01:01:50 Heat of formation + Delta-G solvation = 136.896599 kcal Electronic energy + Delta-G solvation = -22140.130242 eV Core-core repulsion = 18455.760658 eV Total energy + Delta-G solvation = -3684.369585 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.098 amu Computer time = 2.65 seconds Orbital eigenvalues (eV) -43.22623 -41.31257 -39.27585 -37.93920 -34.63503 -33.53727 -33.52090 -33.08019 -33.03576 -32.89214 -30.57093 -28.44773 -26.88921 -24.94565 -24.53052 -23.87892 -21.65400 -21.21445 -19.43901 -19.02046 -18.80398 -18.43595 -17.84079 -17.60855 -16.81626 -16.27208 -16.03647 -15.90254 -15.49512 -15.35351 -15.30678 -15.09075 -14.89974 -14.73927 -14.68925 -14.55764 -14.46620 -14.21189 -13.77362 -13.28126 -12.94684 -12.76064 -11.77300 -11.69586 -11.60273 -11.56588 -11.53083 -10.34349 -9.62084 -9.38955 -8.94582 -8.77669 -8.76192 -6.66411 -3.57014 -1.68679 -1.35417 -0.57394 -0.01698 0.66169 1.00468 1.19778 1.23571 1.39251 1.68348 1.72792 2.15737 2.24472 2.29619 2.43684 2.62922 2.66816 2.76495 2.89181 2.97012 3.09036 3.28994 3.40693 3.43794 3.58435 3.71223 3.82204 3.86354 3.96763 4.08407 4.16251 4.56847 4.68343 4.71022 5.15507 5.31730 5.68607 6.08182 6.27159 9.17433 9.48767 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.084 4.084 2 C -0.247 4.247 3 C -0.185 4.185 4 C 0.071 3.929 5 N -0.511 5.511 6 H 0.424 0.576 7 H 0.432 0.568 8 C 0.047 3.953 9 C -0.124 4.124 10 C -0.086 4.086 11 C -0.072 4.072 12 C -0.079 4.079 13 C 0.298 3.702 14 O -0.642 6.642 15 O -0.634 6.634 16 C -0.089 4.089 17 C -0.119 4.119 18 C -0.199 4.199 19 C 0.529 3.471 20 O -0.666 6.666 21 O -0.674 6.674 22 S 0.285 5.715 23 H 0.080 0.920 24 H 0.059 0.941 25 H 0.079 0.921 26 H 0.138 0.862 27 H 0.134 0.866 28 H 0.149 0.851 29 H 0.151 0.849 30 H 0.162 0.838 31 H 0.175 0.825 32 H 0.178 0.822 33 H 0.346 0.654 34 H 0.346 0.654 35 H 0.178 0.822 36 H 0.150 0.850 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -26.479 15.525 2.487 30.795 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 -0.143 4.143 2 C -0.368 4.368 3 C -0.203 4.203 4 C -0.051 4.051 5 N -0.002 5.002 6 H 0.256 0.744 7 H 0.265 0.735 8 C -0.075 4.075 9 C -0.125 4.125 10 C -0.105 4.105 11 C -0.089 4.089 12 C -0.097 4.097 13 C 0.285 3.715 14 O -0.471 6.471 15 O -0.464 6.464 16 C -0.107 4.107 17 C -0.146 4.146 18 C -0.320 4.320 19 C 0.363 3.637 20 O -0.583 6.583 21 O -0.590 6.590 22 S 0.555 5.445 23 H 0.099 0.901 24 H 0.078 0.922 25 H 0.097 0.903 26 H 0.156 0.844 27 H 0.152 0.848 28 H 0.167 0.833 29 H 0.169 0.831 30 H 0.180 0.820 31 H 0.192 0.808 32 H 0.196 0.804 33 H 0.183 0.817 34 H 0.182 0.818 35 H 0.195 0.805 36 H 0.168 0.832 Dipole moment (debyes) X Y Z Total from point charges -27.308 13.319 1.302 30.411 hybrid contribution 1.579 2.548 1.699 3.445 sum -25.730 15.867 3.001 30.377 Atomic orbital electron populations 1.20361 0.87875 1.04592 1.01427 1.24351 1.01177 1.00190 1.11087 1.18003 0.93943 0.91517 1.16792 1.22245 1.05237 0.98224 0.79407 1.44808 1.20331 1.15701 1.19407 0.74418 0.73476 1.22541 1.05723 0.83202 0.96010 1.19328 0.94111 1.05106 0.93954 1.21681 0.94836 0.97113 0.96834 1.21416 0.99718 0.96097 0.91684 1.21992 0.88145 0.95171 1.04414 1.28652 0.74920 0.91172 0.76749 1.93401 1.34490 1.84330 1.34914 1.93436 1.33764 1.84314 1.34838 1.21468 1.03419 0.96466 0.89315 1.20585 0.93511 0.97244 1.03214 1.27504 1.02642 0.96982 1.04890 1.14913 0.83659 0.86846 0.78290 1.90869 1.42031 1.64064 1.61313 1.90891 1.88103 1.18890 1.61133 1.83787 0.94411 1.04806 1.61504 0.90143 0.92191 0.90262 0.84350 0.84841 0.83311 0.83090 0.82019 0.80816 0.80433 0.81708 0.81750 0.80510 0.83203 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 C -0.08 0.80 9.46 36.01 0.34 1.14 16 2 C -0.25 1.11 6.28 -35.81 -0.22 0.89 16 3 C -0.19 1.14 5.25 -106.48 -0.56 0.58 16 4 C 0.07 -1.10 5.20 -4.97 -0.03 -1.12 16 5 N -0.51 10.13 1.74 -116.34 -0.20 9.93 16 6 H 0.42 -9.01 7.40 -39.29 -0.29 -9.30 16 7 H 0.43 -8.43 8.66 -39.29 -0.34 -8.77 16 8 C 0.05 -0.98 5.50 -4.98 -0.03 -1.01 16 9 C -0.12 2.08 5.35 -104.67 -0.56 1.52 16 10 C -0.09 1.44 9.70 -39.48 -0.38 1.06 16 11 C -0.07 0.98 10.03 -39.63 -0.40 0.58 16 12 C -0.08 0.76 9.75 -39.25 -0.38 0.38 16 13 C 0.30 -2.10 9.80 -38.72 -0.38 -2.48 16 14 O -0.64 -1.36 17.25 -57.73 -1.00 -2.36 16 15 O -0.63 -1.59 17.25 -57.73 -1.00 -2.58 16 16 C -0.09 1.05 9.40 -39.25 -0.37 0.68 16 17 C -0.12 -0.22 9.70 -40.40 -0.39 -0.61 16 18 C -0.20 -1.82 6.27 -38.70 -0.24 -2.07 16 19 C 0.53 9.97 7.85 32.08 0.25 10.22 16 20 O -0.67 -14.77 17.63 -20.71 -0.37 -15.14 16 21 O -0.67 -15.37 17.73 -20.71 -0.37 -15.74 16 22 S 0.29 0.98 22.73 -107.50 -2.44 -1.47 16 23 H 0.08 -0.59 8.11 -51.93 -0.42 -1.01 16 24 H 0.06 -0.83 6.95 -51.93 -0.36 -1.19 16 25 H 0.08 -0.85 7.98 -51.93 -0.41 -1.27 16 26 H 0.14 -2.22 8.08 -51.93 -0.42 -2.64 16 27 H 0.13 -2.37 7.66 -51.93 -0.40 -2.77 16 28 H 0.15 -3.18 8.08 -51.93 -0.42 -3.60 16 29 H 0.15 -3.51 8.08 -51.93 -0.42 -3.93 16 30 H 0.16 -3.23 8.06 -52.49 -0.42 -3.65 16 31 H 0.17 -2.70 8.06 -52.49 -0.42 -3.12 16 32 H 0.18 -1.49 7.77 -52.49 -0.41 -1.90 16 33 H 0.35 0.13 8.90 45.56 0.41 0.54 16 34 H 0.35 0.14 8.90 45.56 0.41 0.55 16 35 H 0.18 -2.08 7.77 -52.48 -0.41 -2.49 16 36 H 0.15 0.28 8.02 -52.49 -0.42 -0.14 16 LS Contribution 332.36 15.07 5.01 5.01 Total: 0.00 -48.82 332.36 -8.47 -57.29 By element: Atomic # 1 Polarization: -39.94 SS G_CDS: -4.76 Total: -44.70 kcal Atomic # 6 Polarization: 13.11 SS G_CDS: -3.35 Total: 9.76 kcal Atomic # 7 Polarization: 10.13 SS G_CDS: -0.20 Total: 9.93 kcal Atomic # 8 Polarization: -33.09 SS G_CDS: -2.72 Total: -35.81 kcal Atomic # 16 Polarization: 0.98 SS G_CDS: -2.44 Total: -1.47 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -48.82 -8.47 -57.29 kcal The number of atoms in the molecule is 36 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. REAL300018536106.mol2 37 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 194.183 kcal (2) G-P(sol) polarization free energy of solvation -48.819 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 145.364 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.468 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.286 kcal (6) G-S(sol) free energy of system = (1) + (5) 136.897 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.65 seconds