Wall clock time and date at job start Tue Jan 14 2020 11:48:03 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= -1 * 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 1.53001 * 1 3 3 C 1.52996 * 109.18418 * 2 1 4 4 C 1.52591 * 109.32290 * 119.56261 * 2 1 3 5 5 C 1.50455 * 111.17792 * 176.13297 * 4 2 1 6 6 C 1.38097 * 120.26436 * 157.00261 * 5 4 2 7 7 C 1.38257 * 120.15248 * 179.76759 * 6 5 4 8 8 C 1.38959 * 120.48648 * 359.95259 * 7 6 5 9 9 N 1.39949 * 120.09021 * 180.02562 * 8 7 6 10 10 C 1.34777 * 120.00528 * 146.90282 * 9 8 7 11 11 O 1.21291 * 119.99954 * 354.72802 * 10 9 8 12 12 C 1.50699 * 120.00556 * 174.72480 * 10 9 8 13 13 S 1.81000 * 109.47578 * 179.97438 * 12 10 9 14 14 C 1.76195 * 100.00166 * 180.02562 * 13 12 10 15 15 N 1.30188 * 125.67694 * 359.68664 * 14 13 12 16 16 N 1.40170 * 108.02843 * 179.91339 * 15 14 13 17 17 C 1.34905 * 107.41282 * 0.36053 * 16 15 14 18 18 O 1.21826 * 126.20876 * 179.77302 * 17 16 15 19 19 N 1.34788 * 107.57616 * 359.78850 * 17 16 15 20 20 C 1.38866 * 119.82338 * 0.30997 * 8 7 6 21 21 C 1.38729 * 119.43589 * 359.53834 * 20 8 7 22 Xx 1.57608 * 121.00915 * 179.97438 * 21 20 8 23 22 O 1.42005 * 122.03066 * 351.77324 * 22 21 20 24 23 O 1.43321 * 109.32505 * 240.43564 * 2 1 3 25 24 H 1.09001 * 109.47352 * 300.44227 * 1 2 3 26 25 H 1.09003 * 109.47123 * 60.44400 * 1 2 3 27 26 H 1.08998 * 109.47107 * 180.43782 * 1 2 3 28 27 H 1.09002 * 109.47176 * 179.56131 * 3 2 1 29 28 H 1.09007 * 109.46878 * 299.56013 * 3 2 1 30 29 H 1.09002 * 109.47124 * 59.55782 * 3 2 1 31 30 H 1.08995 * 109.14366 * 55.69513 * 4 2 1 32 31 H 1.09003 * 109.08847 * 296.53940 * 4 2 1 33 32 H 1.07993 * 119.92023 * 359.75160 * 6 5 4 34 33 H 1.07996 * 119.75767 * 179.97438 * 7 6 5 35 34 H 0.97005 * 120.00111 * 326.90167 * 9 8 7 36 35 H 1.09004 * 109.46669 * 59.99954 * 12 10 9 37 36 H 1.09001 * 109.46962 * 300.00445 * 12 10 9 38 37 H 0.97004 * 126.29297 * 180.15322 * 16 15 14 39 38 H 1.07999 * 120.28189 * 179.78112 * 20 8 7 40 39 H 0.96705 * 114.00123 * 179.97438 * 23 22 21 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 1.5300 0.0000 0.0000 3 6 2.0328 1.4450 0.0000 4 6 2.0349 -0.7104 1.2525 5 6 3.5357 -0.8173 1.2491 6 6 4.2249 -0.9752 2.4353 7 6 5.6036 -1.0779 2.4291 8 6 6.3091 -1.0247 1.2331 9 7 7.7046 -1.1301 1.2364 10 6 8.3378 -1.7279 0.2077 11 8 7.6955 -2.2588 -0.6737 12 6 9.8437 -1.7367 0.1524 13 16 10.3878 -2.6092 -1.3372 14 6 12.1345 -2.4724 -1.1512 15 7 12.7493 -1.8764 -0.1706 16 7 14.1290 -1.9902 -0.3904 17 6 14.2994 -2.6698 -1.5432 18 8 15.3653 -2.9574 -2.0583 19 7 13.0763 -2.9726 -2.0218 20 6 5.6262 -0.8607 0.0351 21 6 4.2425 -0.7613 0.0472 22 8 4.0719 -0.3278 -2.5330 23 8 2.0043 -0.6673 -1.1764 24 1 -0.3634 0.5207 0.8860 25 1 -0.3633 0.5069 -0.8940 26 1 -0.3633 -1.0276 0.0079 27 1 3.1227 1.4505 0.0079 28 1 1.6733 1.9547 -0.8940 29 1 1.6604 1.9593 0.8860 30 1 1.6056 -1.7114 1.2933 31 1 1.7185 -0.1500 2.1322 32 1 3.6856 -1.0182 3.3700 33 1 6.1362 -1.2008 3.3605 34 1 8.2163 -0.7728 1.9790 35 1 10.2367 -2.2436 1.0338 36 1 10.2124 -0.7113 0.1284 37 1 14.8319 -1.6415 0.1799 38 1 6.1673 -0.8147 -0.8984 39 1 3.4628 -0.2319 -3.2780 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=-1 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 REAL300024353062.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:48:03 Heat of formation + Delta-G solvation = 100.604030 kcal Electronic energy + Delta-G solvation = -27274.053172 eV Core-core repulsion = 22966.186451 eV Total energy + Delta-G solvation = -4307.866721 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.108 amu Computer time = 4.58 seconds Orbital eigenvalues (eV) -41.18985 -39.49554 -39.38551 -37.46812 -35.25312 -34.93942 -32.21791 -31.90839 -31.28760 -30.79057 -30.11707 -29.81717 -27.88154 -27.60096 -26.52977 -23.50333 -22.49614 -21.38936 -20.85446 -19.60844 -19.38498 -18.06183 -17.42183 -16.62524 -16.27533 -16.20478 -15.57980 -15.43115 -15.29806 -14.68256 -14.64121 -14.32172 -14.24095 -14.12341 -13.98619 -13.87140 -13.64092 -13.05122 -12.87703 -12.66748 -12.63717 -12.55584 -12.16997 -12.02124 -11.79039 -11.62967 -11.20868 -10.94338 -10.84449 -10.36866 -10.35586 -10.07449 -9.84534 -9.61731 -8.85198 -8.76240 -8.68379 -8.40000 -7.91954 -7.01075 -6.30540 -5.46452 -1.93272 0.27285 0.43409 1.70468 2.12229 2.60353 2.78330 2.85199 3.62228 3.86339 3.89018 4.12860 4.22184 4.38351 4.43006 4.58708 4.66282 4.77584 4.80222 4.93657 5.01920 5.08246 5.10519 5.24269 5.24721 5.29599 5.33562 5.42007 5.44197 5.48848 5.50594 5.63647 5.70552 5.86884 6.01769 6.04568 6.52932 6.72578 6.94455 7.45202 7.53703 7.61339 8.09481 8.46505 9.93281 10.24648 Molecular weight = 336.11amu Principal moments of inertia in cm(-1) A = 0.028076 B = 0.002220 C = 0.002110 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 997.057470 B =12609.374114 C =13265.351983 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.128 4.128 2 C 0.094 3.906 3 C -0.162 4.162 4 C -0.088 4.088 5 C -0.102 4.102 6 C -0.061 4.061 7 C -0.140 4.140 8 C 0.194 3.806 9 N -0.667 5.667 10 C 0.534 3.466 11 O -0.488 6.488 12 C -0.154 4.154 13 S 0.065 5.935 14 C 0.200 3.800 15 N -0.398 5.398 16 N -0.584 5.584 17 C 0.580 3.420 18 O -0.645 6.645 19 N -0.649 5.649 20 C -0.121 4.121 21 C 0.258 3.742 22 O -0.580 6.580 23 O -0.425 6.425 24 H 0.068 0.932 25 H 0.066 0.934 26 H 0.063 0.937 27 H 0.057 0.943 28 H 0.061 0.939 29 H 0.056 0.944 30 H 0.091 0.909 31 H 0.090 0.910 32 H 0.162 0.838 33 H 0.154 0.846 34 H 0.423 0.577 35 H 0.124 0.876 36 H 0.125 0.875 37 H 0.404 0.596 38 H 0.179 0.821 39 H 0.344 0.656 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -27.663 9.053 17.811 34.124 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 -0.185 4.185 2 C 0.046 3.954 3 C -0.219 4.219 4 C -0.125 4.125 5 C -0.104 4.104 6 C -0.080 4.080 7 C -0.160 4.160 8 C 0.097 3.903 9 N -0.315 5.315 10 C 0.321 3.679 11 O -0.359 6.359 12 C -0.306 4.306 13 S 0.290 5.710 14 C -0.193 4.193 15 N -0.242 5.242 16 N -0.333 5.333 17 C 0.272 3.728 18 O -0.529 6.529 19 N -0.423 5.423 20 C -0.141 4.141 21 C 0.243 3.757 22 O -0.410 6.410 23 O -0.365 6.365 24 H 0.087 0.913 25 H 0.085 0.915 26 H 0.082 0.918 27 H 0.076 0.924 28 H 0.080 0.920 29 H 0.075 0.925 30 H 0.109 0.891 31 H 0.109 0.891 32 H 0.180 0.820 33 H 0.172 0.828 34 H 0.262 0.738 35 H 0.142 0.858 36 H 0.143 0.857 37 H 0.244 0.756 38 H 0.196 0.804 39 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges -27.761 7.834 16.371 33.167 hybrid contribution 1.241 1.251 0.769 1.923 sum -26.519 9.085 17.140 32.857 Atomic orbital electron populations 1.22145 0.90994 1.02778 1.02588 1.21324 0.92896 0.92477 0.88739 1.22466 1.01465 0.96102 1.01896 1.21438 0.88225 1.02948 0.99921 1.20261 0.99031 1.03146 0.87941 1.20724 0.92932 0.99442 0.94878 1.21252 0.94240 1.02833 0.97697 1.17218 0.83800 0.98559 0.90680 1.43527 1.03716 1.59229 1.25077 1.20311 0.89762 0.76859 0.80962 1.90836 1.67267 1.41359 1.36488 1.23505 0.92857 1.08175 1.06066 1.85809 0.90351 1.70058 1.24782 1.25888 0.99231 0.99245 0.94904 1.76829 0.89192 1.32700 1.25470 1.48603 1.04172 1.55274 1.25280 1.19511 0.89781 0.82308 0.81190 1.90711 1.28693 1.66651 1.66833 1.74383 0.96893 1.40625 1.30426 1.21237 0.90704 1.01391 1.00751 1.29409 0.83586 1.01501 0.61181 1.93545 1.24592 1.98130 1.24736 1.95055 1.30401 1.77440 1.33590 0.91338 0.91509 0.91785 0.92420 0.91981 0.92453 0.89066 0.89134 0.82025 0.82805 0.73848 0.85809 0.85712 0.75570 0.80370 0.82101 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 -0.13 -0.95 8.81 37.16 0.33 -0.62 16 2 C 0.09 0.92 1.09 -90.83 -0.10 0.82 16 3 C -0.16 -1.48 8.56 37.16 0.32 -1.16 16 4 C -0.09 -0.61 4.67 -28.21 -0.13 -0.74 16 5 C -0.10 -0.80 5.24 -104.31 -0.55 -1.34 16 6 C -0.06 -0.27 9.72 -39.63 -0.39 -0.65 16 7 C -0.14 -0.66 9.94 -39.31 -0.39 -1.05 16 8 C 0.19 1.60 6.28 -83.65 -0.53 1.08 16 9 N -0.67 -5.24 5.34 -9.84 -0.05 -5.30 16 10 C 0.53 6.61 7.59 -10.99 -0.08 6.53 16 11 O -0.49 -7.96 13.56 5.55 0.08 -7.89 16 12 C -0.15 -2.13 5.67 36.01 0.20 -1.93 16 13 S 0.07 1.32 21.45 -107.50 -2.31 -0.99 16 14 C 0.20 5.21 8.33 -88.19 -0.73 4.48 16 15 N -0.40 -9.95 11.98 30.72 0.37 -9.58 16 16 N -0.58 -15.63 7.39 27.70 0.20 -15.43 16 17 C 0.58 18.34 9.41 -86.79 -0.82 17.52 16 18 O -0.65 -22.11 18.06 5.08 0.09 -22.02 16 19 N -0.65 -20.12 11.63 -16.34 -0.19 -20.31 16 20 C -0.12 -1.41 8.47 -39.17 -0.33 -1.74 16 21 C 0.26 3.03 8.12 -38.91 -0.32 2.71 16 22 O -0.58 -10.32 17.84 -57.22 -1.02 -11.34 16 23 O -0.42 -6.39 13.61 -57.22 -0.78 -7.16 16 24 H 0.07 0.33 8.14 -51.93 -0.42 -0.10 16 25 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 26 H 0.06 0.47 8.14 -51.93 -0.42 0.04 16 27 H 0.06 0.60 6.39 -51.93 -0.33 0.27 16 28 H 0.06 0.62 8.14 -51.92 -0.42 0.19 16 29 H 0.06 0.37 8.14 -51.93 -0.42 -0.06 16 30 H 0.09 0.60 8.14 -51.93 -0.42 0.17 16 31 H 0.09 0.33 8.12 -51.93 -0.42 -0.09 16 32 H 0.16 0.12 8.06 -52.49 -0.42 -0.30 16 33 H 0.15 0.23 8.06 -52.49 -0.42 -0.19 16 34 H 0.42 1.69 8.82 -40.82 -0.36 1.33 16 35 H 0.12 1.53 8.14 -51.91 -0.42 1.11 16 36 H 0.12 1.59 8.14 -51.92 -0.42 1.17 16 37 H 0.40 9.33 8.96 -182.54 -1.64 7.69 16 38 H 0.18 2.61 6.39 -52.49 -0.34 2.28 16 39 H 0.34 5.17 9.26 45.56 0.42 5.59 16 LS Contribution 351.97 15.07 5.30 5.30 Total: -1.00 -42.89 351.97 -8.71 -51.59 By element: Atomic # 1 Polarization: 26.10 SS G_CDS: -6.89 Total: 19.21 kcal Atomic # 6 Polarization: 27.42 SS G_CDS: -3.51 Total: 23.91 kcal Atomic # 7 Polarization: -50.95 SS G_CDS: 0.33 Total: -50.62 kcal Atomic # 8 Polarization: -46.78 SS G_CDS: -1.63 Total: -48.41 kcal Atomic # 16 Polarization: 1.32 SS G_CDS: -2.31 Total: -0.99 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -42.89 -8.71 -51.59 kcal The number of atoms in the molecule is 39 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. REAL300024353062.mol2 40 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 152.197 kcal (2) G-P(sol) polarization free energy of solvation -42.886 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 109.312 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.708 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.593 kcal (6) G-S(sol) free energy of system = (1) + (5) 100.604 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.59 seconds