Wall clock time and date at job start Thu Jan 16 2020 20:00:43 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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 N 1.46496 * 109.47079 * 179.97438 * 3 2 1 5 5 C 1.46510 * 119.99593 * 85.00173 * 4 3 2 6 6 C 1.53001 * 109.46937 * 85.00042 * 5 4 3 7 7 C 1.50703 * 109.46929 * 179.97438 * 6 5 4 8 8 O 1.21921 * 119.99913 * 0.02562 * 7 6 5 9 9 O 1.21917 * 119.99783 * 179.97438 * 7 6 5 10 10 S 1.65601 * 120.00638 * 265.00187 * 4 3 2 11 11 O 1.42100 * 106.40652 * 203.53917 * 10 4 3 12 12 O 1.42101 * 106.39841 * 336.45839 * 10 4 3 13 13 C 1.76198 * 107.21708 * 89.99859 * 10 4 3 14 14 C 1.38241 * 119.99979 * 270.27605 * 13 10 4 15 15 C 1.38235 * 120.00010 * 180.02562 * 14 13 10 16 16 C 1.38238 * 119.99788 * 359.97438 * 15 14 13 17 Xx 1.81003 * 119.99741 * 179.97438 * 16 15 14 18 17 F 8.16352 * 119.17232 * 144.68720 * 2 1 3 19 18 F 1.60996 * 89.99900 * 134.99808 * 17 16 15 20 19 F 1.61003 * 89.99876 * 314.99701 * 17 16 15 21 20 F 1.61002 * 89.99864 * 224.99705 * 17 16 15 22 21 F 1.61002 * 90.00136 * 44.99705 * 17 16 15 23 22 C 1.38233 * 120.00304 * 359.95477 * 16 15 14 24 23 C 1.38235 * 119.99914 * 90.00372 * 13 10 4 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09001 * 109.46998 * 119.99705 * 2 1 3 29 28 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 32 31 H 1.09002 * 109.46771 * 205.00004 * 5 4 3 33 32 H 1.08989 * 109.47132 * 324.99895 * 5 4 3 34 33 H 1.08990 * 109.47184 * 299.99930 * 6 5 4 35 34 H 1.09004 * 109.46952 * 60.00064 * 6 5 4 36 35 H 1.08000 * 119.99910 * 359.97438 * 14 13 10 37 36 H 1.07999 * 120.00035 * 179.97438 * 15 14 13 38 37 H 1.08000 * 120.00446 * 180.02562 * 23 16 15 39 38 H 1.07992 * 119.99945 * 0.20652 * 24 13 10 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 7 3.5050 1.4424 0.0006 5 6 4.2380 1.3317 -1.2631 6 6 4.3844 2.7192 -1.8910 7 6 5.1389 2.6054 -3.1906 8 8 5.5234 1.5155 -3.5788 9 8 5.3639 3.6031 -3.8542 10 16 4.3326 1.5676 1.4295 11 8 5.6157 2.0857 1.1062 12 8 3.4506 2.1949 2.3503 13 6 4.5931 -0.0696 2.0265 14 6 3.6555 -0.6617 2.8520 15 6 3.8602 -1.9459 3.3208 16 6 5.0021 -2.6383 2.9635 17 9 5.5093 -5.8165 4.1203 18 9 5.7197 -4.7864 2.1040 19 9 4.8209 -3.8528 5.0517 20 9 6.7978 -3.9486 3.9261 21 9 3.7428 -4.6906 3.2296 22 6 5.9389 -2.0468 2.1368 23 6 5.7323 -0.7641 1.6647 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8934 -0.5138 -0.8900 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 5.2262 0.9122 -1.0743 32 1 3.6909 0.6804 -1.9445 33 1 3.3963 3.1387 -2.0797 34 1 4.9315 3.3706 -1.2095 35 1 2.7636 -0.1206 3.1314 36 1 3.1279 -2.4083 3.9660 37 1 6.8308 -2.5879 1.8574 38 1 6.4641 -0.3019 1.0189 RHF calculation, no. of doubly occupied orbitals= 67 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300017229136.mol2 39 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 20:00:43 Heat of formation + Delta-G solvation = 195.509046 kcal Electronic energy + Delta-G solvation = -34325.398894 eV Core-core repulsion = 28498.130381 eV Total energy + Delta-G solvation = -5827.268512 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 18.48 seconds Orbital eigenvalues (eV) -43.25738 -43.13453 -43.01837 -42.95280 -42.71179 -40.61709 -37.81669 -37.71090 -36.65458 -36.18819 -33.40192 -32.60884 -32.29180 -32.26898 -29.71001 -26.05951 -24.22872 -23.90307 -23.12933 -21.69426 -19.73091 -18.50184 -17.79815 -17.63620 -17.01854 -16.14330 -16.08939 -15.69874 -15.06092 -15.00901 -14.84757 -14.72563 -14.24855 -14.11465 -14.03729 -13.65742 -13.48689 -13.40093 -13.39604 -13.37868 -13.19860 -13.02707 -12.97674 -12.90359 -12.76789 -12.70152 -12.55262 -12.50476 -12.46409 -12.35704 -12.34533 -11.94466 -11.81616 -11.73478 -11.61109 -11.26470 -11.23311 -10.99815 -10.78484 -10.75162 -10.49341 -10.27584 -10.18785 -9.18533 -7.72886 -7.60553 -7.14846 -4.19514 -3.69381 -2.81115 -0.78244 -0.19019 -0.06485 1.91283 2.61138 3.04304 3.26214 3.31431 3.42261 3.84418 4.20388 4.31701 4.34092 4.51405 4.61534 4.67727 4.74865 4.86677 4.93132 5.04778 5.18770 5.34360 5.43687 5.48854 5.57435 5.78563 5.83481 5.88238 5.99691 6.08547 6.22612 6.29237 6.83980 6.85541 6.93647 10.47955 10.83810 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012370 B = 0.003321 C = 0.003124 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2263.042537 B = 8428.130798 C = 8960.113030 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.150 4.150 3 C 0.108 3.892 4 N -0.985 5.985 5 C 0.142 3.858 6 C -0.202 4.202 7 C 0.496 3.504 8 O -0.699 6.699 9 O -0.699 6.699 10 S 2.682 3.318 11 O -0.925 6.925 12 O -0.944 6.944 13 C -0.673 4.673 14 C 0.033 3.967 15 C -0.132 4.132 16 C 0.419 3.581 17 F -0.129 7.129 18 F -0.162 7.162 19 F -0.174 7.174 20 F -0.170 7.170 21 F -0.170 7.170 22 C -0.128 4.128 23 C 0.041 3.959 24 H 0.060 0.940 25 H 0.057 0.943 26 H 0.057 0.943 27 H 0.055 0.945 28 H 0.075 0.925 29 H 0.094 0.906 30 H 0.093 0.907 31 H 0.084 0.916 32 H 0.086 0.914 33 H 0.064 0.936 34 H 0.067 0.933 35 H 0.192 0.808 36 H 0.193 0.807 37 H 0.195 0.805 38 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.864 -6.773 16.393 19.828 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 -0.209 4.209 2 C -0.189 4.189 3 C -0.017 4.017 4 N -0.825 5.825 5 C 0.019 3.981 6 C -0.244 4.244 7 C 0.331 3.669 8 O -0.616 6.616 9 O -0.614 6.614 10 S 2.766 3.234 11 O -0.915 6.915 12 O -0.934 6.934 13 C -0.752 4.752 14 C 0.015 3.985 15 C -0.149 4.149 16 C 0.413 3.587 17 F -0.129 7.129 18 F -0.160 7.160 19 F -0.172 7.172 20 F -0.168 7.168 21 F -0.168 7.168 22 C -0.146 4.146 23 C 0.023 3.977 24 H 0.079 0.921 25 H 0.076 0.924 26 H 0.076 0.924 27 H 0.074 0.926 28 H 0.094 0.906 29 H 0.112 0.888 30 H 0.111 0.889 31 H 0.102 0.898 32 H 0.105 0.895 33 H 0.082 0.918 34 H 0.086 0.914 35 H 0.209 0.791 36 H 0.210 0.790 37 H 0.212 0.788 38 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges -8.370 -6.069 16.439 19.420 hybrid contribution -0.009 -2.250 0.866 2.411 sum -8.379 -8.319 17.305 20.950 Atomic orbital electron populations 1.21705 0.94746 1.02085 1.02385 1.22064 0.96773 0.97385 1.02708 1.21607 0.77938 0.97051 1.05135 1.57695 1.15179 1.88014 1.21572 1.21329 0.95520 0.99542 0.81705 1.23046 1.02440 0.95689 1.03194 1.18100 0.78910 0.86195 0.83674 1.90617 1.62065 1.33260 1.75658 1.90646 1.66704 1.43436 1.60663 1.02886 0.74210 0.73205 0.73136 1.93684 1.39816 1.74815 1.83223 1.93593 1.65832 1.71421 1.62533 1.32367 1.02461 1.29519 1.10880 1.21267 0.98584 0.88225 0.90467 1.22041 0.97041 0.92169 1.03697 1.27186 0.95682 0.42501 0.93320 2.00000 1.79628 1.93369 1.39933 1.99922 1.95307 1.96244 1.24542 1.99922 1.97547 1.76254 1.43525 1.99922 1.62957 1.78230 1.75679 1.99921 1.57125 1.96967 1.62798 1.22138 1.02323 0.93769 0.96378 1.21418 0.95531 0.87166 0.93612 0.92083 0.92412 0.92378 0.92611 0.90588 0.88761 0.88873 0.89767 0.89532 0.91762 0.91444 0.79078 0.79020 0.78799 0.78574 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 366. 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 -0.15 -0.98 9.91 37.16 0.37 -0.61 16 2 C -0.15 -1.14 6.26 -26.73 -0.17 -1.31 16 3 C 0.11 1.02 5.68 -4.05 -0.02 1.00 16 4 N -0.98 -11.88 2.78 -114.38 -0.32 -12.19 16 5 C 0.14 2.39 4.63 -4.04 -0.02 2.37 16 6 C -0.20 -4.51 6.10 -27.88 -0.17 -4.68 16 7 C 0.50 15.22 8.05 36.01 0.29 15.51 16 8 O -0.70 -22.71 16.88 -20.23 -0.34 -23.05 16 9 O -0.70 -24.35 18.00 -20.22 -0.36 -24.72 16 10 S 2.68 29.97 5.65 -107.50 -0.61 29.36 16 11 O -0.93 -13.67 16.25 -57.17 -0.93 -14.60 16 12 O -0.94 -11.07 15.84 -57.17 -0.91 -11.98 16 13 C -0.67 -5.07 5.97 -39.58 -0.24 -5.31 16 14 C 0.03 0.18 8.40 -39.58 -0.33 -0.16 16 15 C -0.13 -0.82 8.62 -39.58 -0.34 -1.16 16 16 C 0.42 3.80 4.82 -39.58 -0.19 3.60 16 17 F -0.13 -2.35 16.66 2.25 0.04 -2.32 16 18 F -0.16 -2.45 15.30 2.25 0.03 -2.41 16 19 F -0.17 -2.53 15.32 2.25 0.03 -2.49 16 20 F -0.17 -2.53 15.31 2.25 0.03 -2.50 16 21 F -0.17 -2.47 15.31 2.25 0.03 -2.44 16 22 C -0.13 -0.93 8.62 -39.58 -0.34 -1.28 16 23 C 0.04 0.28 9.52 -39.58 -0.38 -0.09 16 24 H 0.06 0.41 8.14 -51.93 -0.42 -0.01 16 25 H 0.06 0.35 8.14 -51.93 -0.42 -0.07 16 26 H 0.06 0.32 8.14 -51.93 -0.42 -0.10 16 27 H 0.06 0.32 6.98 -51.93 -0.36 -0.04 16 28 H 0.08 0.66 8.14 -51.93 -0.42 0.23 16 29 H 0.09 0.93 8.11 -51.93 -0.42 0.51 16 30 H 0.09 0.75 6.91 -51.93 -0.36 0.40 16 31 H 0.08 1.40 7.57 -51.93 -0.39 1.01 16 32 H 0.09 1.44 8.07 -51.94 -0.42 1.02 16 33 H 0.06 1.31 8.14 -51.93 -0.42 0.89 16 34 H 0.07 1.48 8.14 -51.93 -0.42 1.06 16 35 H 0.19 0.50 7.62 -52.49 -0.40 0.10 16 36 H 0.19 0.88 7.40 -52.49 -0.39 0.49 16 37 H 0.20 1.19 7.40 -52.49 -0.39 0.80 16 38 H 0.20 1.13 7.61 -52.49 -0.40 0.73 16 LS Contribution 356.44 15.07 5.37 5.37 Total: -1.00 -43.52 356.44 -5.53 -49.05 By element: Atomic # 1 Polarization: 13.09 SS G_CDS: -6.07 Total: 7.02 kcal Atomic # 6 Polarization: 9.44 SS G_CDS: -1.54 Total: 7.90 kcal Atomic # 7 Polarization: -11.88 SS G_CDS: -0.32 Total: -12.19 kcal Atomic # 8 Polarization: -71.81 SS G_CDS: -2.54 Total: -74.35 kcal Atomic # 9 Polarization: -12.33 SS G_CDS: 0.18 Total: -12.16 kcal Atomic # 16 Polarization: 29.97 SS G_CDS: -0.61 Total: 29.36 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -43.52 -5.53 -49.05 kcal The number of atoms in the molecule is 38 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. REAL300017229136.mol2 39 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 244.558 kcal (2) G-P(sol) polarization free energy of solvation -43.523 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.035 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.526 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.049 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.509 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.48 seconds