Wall clock time and date at job start Mon Jan 13 2020 19:25:16 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 O 1.42905 * 1 3 3 C 1.42901 * 114.00134 * 2 1 4 4 C 1.52996 * 109.47091 * 179.97438 * 3 2 1 5 5 C 1.52994 * 109.47129 * 180.02562 * 4 3 2 6 6 N 1.46504 * 109.47034 * 65.00295 * 5 4 3 7 7 S 1.65600 * 119.99855 * 214.99760 * 6 5 4 8 8 O 1.42102 * 106.40136 * 178.53950 * 7 6 5 9 9 O 1.42098 * 106.40348 * 311.45881 * 7 6 5 10 10 C 1.76209 * 107.21715 * 65.00009 * 7 6 5 11 11 C 1.38215 * 119.99863 * 270.27353 * 10 7 6 12 12 C 1.38246 * 119.99923 * 180.02562 * 11 10 7 13 13 C 1.38217 * 120.00127 * 359.97438 * 12 11 10 14 14 C 1.38255 * 119.99923 * 359.97438 * 13 12 11 15 Xx 1.81002 * 120.00096 * 179.97438 * 14 13 12 16 15 F 7.42564 * 49.99181 * 16.74639 * 2 1 3 17 16 F 1.60997 * 90.00137 * 315.00112 * 15 14 13 18 17 F 1.61007 * 89.99940 * 135.00069 * 15 14 13 19 18 F 1.61004 * 89.99956 * 45.00280 * 15 14 13 20 19 F 1.60994 * 89.99988 * 224.99948 * 15 14 13 21 20 C 1.38211 * 119.99848 * 359.81455 * 14 13 12 22 21 C 1.50704 * 109.47076 * 184.99833 * 5 4 3 23 22 O 1.21917 * 119.99764 * 70.00294 * 22 5 4 24 23 O 1.21925 * 120.00342 * 249.99869 * 22 5 4 25 24 H 1.09001 * 109.47103 * 300.00246 * 1 2 3 26 25 H 1.09004 * 109.47054 * 59.99750 * 1 2 3 27 26 H 1.09000 * 109.47187 * 179.97438 * 1 2 3 28 27 H 1.08994 * 109.47036 * 300.00109 * 3 2 1 29 28 H 1.09002 * 109.46796 * 60.00253 * 3 2 1 30 29 H 1.09002 * 109.47184 * 300.00269 * 4 3 2 31 30 H 1.09003 * 109.47090 * 59.99900 * 4 3 2 32 31 H 1.08997 * 109.47641 * 305.00184 * 5 4 3 33 32 H 0.96996 * 120.00410 * 34.99994 * 6 5 4 34 33 H 1.08001 * 119.99425 * 359.97438 * 11 10 7 35 34 H 1.07998 * 120.00303 * 179.97438 * 12 11 10 36 35 H 1.08003 * 120.00298 * 179.97438 * 13 12 11 37 36 H 1.08006 * 120.00210 * 179.97438 * 21 14 13 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 8 1.4291 0.0000 0.0000 3 6 2.0103 1.3055 0.0000 4 6 3.5355 1.1846 0.0006 5 6 4.1578 2.5823 0.0013 6 7 3.8227 3.2654 1.2532 7 16 3.5543 4.8995 1.2585 8 8 3.2230 5.2474 2.5959 9 8 4.6361 5.4862 0.5481 10 6 2.1084 5.1937 0.2952 11 6 2.2176 5.4179 -1.0643 12 6 1.0834 5.6492 -1.8200 13 6 -0.1599 5.6559 -1.2162 14 6 -0.2692 5.4306 0.1435 15 9 -3.3449 5.4465 1.6388 16 9 -2.2843 6.7750 0.1220 17 9 -1.5102 4.1050 1.7469 18 9 -2.4848 4.5401 -0.2644 19 9 -1.3097 6.3399 2.1332 20 6 0.8644 5.1950 0.8983 21 6 5.6553 2.4654 -0.1219 22 8 6.1534 2.0938 -1.1707 23 8 6.3685 2.7426 0.8273 24 1 -0.3633 0.5139 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0277 -0.0005 27 1 1.6887 1.8463 -0.8899 28 1 1.6887 1.8463 0.8900 29 1 3.8568 0.6438 0.8908 30 1 3.8575 0.6435 -0.8891 31 1 3.7675 3.1542 -0.8405 32 1 3.7580 2.7607 2.0790 33 1 3.1892 5.4130 -1.5360 34 1 1.1687 5.8247 -2.8822 35 1 -1.0460 5.8370 -1.8065 36 1 0.7791 5.0195 1.9605 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 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 REAL300008098451.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:25:16 Heat of formation + Delta-G solvation = 161.104438 kcal Electronic energy + Delta-G solvation = -35525.732369 eV Core-core repulsion = 29533.827387 eV Total energy + Delta-G solvation = -5991.904981 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 20.18 seconds Orbital eigenvalues (eV) -43.17889 -43.04272 -42.94925 -42.86481 -42.61635 -40.54222 -38.38368 -37.48516 -37.16793 -35.86938 -34.80980 -32.68469 -32.46086 -32.02024 -30.83628 -27.00119 -25.11699 -24.46860 -23.55708 -21.62980 -19.72219 -18.78245 -18.23701 -17.62062 -16.86442 -16.77211 -16.39926 -15.99307 -15.51789 -15.31045 -15.02340 -14.70504 -14.50136 -14.24095 -14.11269 -13.95951 -13.57162 -13.44474 -13.40638 -13.28872 -13.19656 -13.10556 -13.10144 -12.94197 -12.77484 -12.66552 -12.63554 -12.52036 -12.38548 -12.11999 -12.08416 -11.96385 -11.71453 -11.56822 -11.21703 -11.15924 -10.96972 -10.78672 -10.73466 -10.69807 -10.47290 -10.17118 -9.97350 -9.63103 -7.81573 -7.67777 -7.15331 -4.10969 -3.61194 -2.70413 -0.58047 -0.24091 0.19973 2.04242 2.97046 3.13716 3.35406 3.62745 3.75773 3.79225 3.84635 3.93506 4.50551 4.55855 4.73284 4.88277 4.93780 5.00630 5.13113 5.16488 5.26374 5.30806 5.37901 5.44213 5.57512 5.65589 5.79377 6.06414 6.28439 6.50809 6.55868 7.17755 7.24792 10.35337 10.71353 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.011235 B = 0.004503 C = 0.003821 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2491.666077 B = 6216.251140 C = 7325.241623 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.030 3.970 2 O -0.388 6.388 3 C 0.059 3.941 4 C -0.108 4.108 5 C 0.084 3.916 6 N -1.074 6.074 7 S 2.687 3.313 8 O -0.947 6.947 9 O -0.912 6.912 10 C -0.629 4.629 11 C -0.006 4.006 12 C -0.078 4.078 13 C -0.065 4.065 14 C 0.352 3.648 15 F -0.132 7.132 16 F -0.177 7.177 17 F -0.163 7.163 18 F -0.176 7.176 19 F -0.157 7.157 20 C -0.016 4.016 21 C 0.492 3.508 22 O -0.689 6.689 23 O -0.671 6.671 24 H 0.039 0.961 25 H 0.038 0.962 26 H 0.084 0.916 27 H 0.043 0.957 28 H 0.046 0.954 29 H 0.078 0.922 30 H 0.092 0.908 31 H 0.077 0.923 32 H 0.422 0.578 33 H 0.187 0.813 34 H 0.189 0.811 35 H 0.191 0.809 36 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.548 4.876 -4.777 15.170 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 -0.066 4.066 2 O -0.307 6.307 3 C -0.018 4.018 4 C -0.147 4.147 5 C -0.025 4.025 6 N -0.838 5.838 7 S 2.766 3.234 8 O -0.937 6.937 9 O -0.902 6.902 10 C -0.707 4.707 11 C -0.025 4.025 12 C -0.096 4.096 13 C -0.082 4.082 14 C 0.345 3.655 15 F -0.132 7.132 16 F -0.176 7.176 17 F -0.161 7.161 18 F -0.174 7.174 19 F -0.155 7.155 20 C -0.034 4.034 21 C 0.324 3.676 22 O -0.604 6.604 23 O -0.584 6.584 24 H 0.058 0.942 25 H 0.056 0.944 26 H 0.103 0.897 27 H 0.062 0.938 28 H 0.064 0.936 29 H 0.097 0.903 30 H 0.111 0.889 31 H 0.095 0.905 32 H 0.258 0.742 33 H 0.204 0.796 34 H 0.206 0.794 35 H 0.208 0.792 36 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -12.529 5.426 -4.626 14.416 hybrid contribution -2.819 -0.094 0.545 2.872 sum -15.347 5.332 -4.081 16.752 Atomic orbital electron populations 1.22729 0.81480 1.02586 0.99833 1.87907 1.19227 1.28219 1.95352 1.22715 0.94996 0.84555 0.99514 1.21564 0.91222 0.96902 1.05040 1.22531 1.04753 0.92613 0.82566 1.55046 1.84218 1.26988 1.17537 1.02857 0.73251 0.73652 0.73627 1.93616 1.84388 1.82460 1.33208 1.93702 1.46307 1.75725 1.74461 1.32666 1.13764 1.14503 1.09737 1.21845 1.02353 0.86946 0.91309 1.21745 0.86098 0.99598 1.02146 1.22221 1.01251 0.95325 0.89445 1.26875 0.44090 1.10811 0.83708 2.00000 1.99162 1.16568 1.97519 1.99920 1.95626 1.25150 1.96867 1.99921 1.95284 1.22730 1.98176 1.99920 1.97141 1.41261 1.79115 1.99922 1.86776 1.39574 1.89244 1.21514 0.84113 0.92573 1.05213 1.18214 0.85354 0.78139 0.85858 1.90693 1.75448 1.58898 1.35389 1.90669 1.62364 1.60215 1.45200 0.94206 0.94368 0.89711 0.93834 0.93552 0.90292 0.88917 0.90527 0.74198 0.79576 0.79403 0.79246 0.78661 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 410. 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 0.03 0.34 11.01 101.05 1.11 1.45 16 2 O -0.39 -5.64 10.70 -35.23 -0.38 -6.02 16 3 C 0.06 0.80 5.83 37.16 0.22 1.02 16 4 C -0.11 -1.84 5.16 -26.74 -0.14 -1.98 16 5 C 0.08 1.62 2.65 -69.08 -0.18 1.44 16 6 N -1.07 -17.73 4.43 -5.88 -0.03 -17.76 16 7 S 2.69 40.49 5.65 -107.50 -0.61 39.88 16 8 O -0.95 -15.41 17.28 -57.17 -0.99 -16.40 16 9 O -0.91 -17.12 17.05 -57.17 -0.97 -18.09 16 10 C -0.63 -6.50 5.82 -39.58 -0.23 -6.73 16 11 C -0.01 -0.05 8.88 -39.59 -0.35 -0.40 16 12 C -0.08 -0.34 10.05 -39.59 -0.40 -0.74 16 13 C -0.06 -0.42 8.62 -39.58 -0.34 -0.76 16 14 C 0.35 3.69 4.82 -39.58 -0.19 3.50 16 15 F -0.13 -2.53 16.66 2.25 0.04 -2.49 16 16 F -0.18 -2.72 15.32 2.25 0.03 -2.68 16 17 F -0.16 -2.65 15.30 2.25 0.03 -2.61 16 18 F -0.18 -2.68 15.31 2.25 0.03 -2.64 16 19 F -0.16 -2.61 15.32 2.25 0.03 -2.57 16 20 C -0.02 -0.17 8.10 -39.59 -0.32 -0.49 16 21 C 0.49 13.86 7.36 36.01 0.26 14.13 16 22 O -0.69 -21.80 18.00 -20.22 -0.36 -22.16 16 23 O -0.67 -21.20 17.36 -20.23 -0.35 -21.55 16 24 H 0.04 0.43 8.14 -51.93 -0.42 0.01 16 25 H 0.04 0.38 8.14 -51.93 -0.42 -0.04 16 26 H 0.08 0.81 8.14 -51.93 -0.42 0.39 16 27 H 0.04 0.51 8.14 -51.93 -0.42 0.09 16 28 H 0.05 0.57 7.75 -51.93 -0.40 0.16 16 29 H 0.08 1.38 8.14 -51.93 -0.42 0.95 16 30 H 0.09 1.70 8.14 -51.93 -0.42 1.27 16 31 H 0.08 1.22 7.21 -51.93 -0.37 0.85 16 32 H 0.42 6.26 8.84 -34.47 -0.30 5.95 16 33 H 0.19 1.25 7.62 -52.49 -0.40 0.85 16 34 H 0.19 0.04 8.06 -52.49 -0.42 -0.39 16 35 H 0.19 0.88 7.40 -52.48 -0.39 0.49 16 36 H 0.20 2.05 6.96 -52.48 -0.37 1.68 16 LS Contribution 349.36 15.07 5.26 5.26 Total: -1.00 -43.10 349.36 -4.00 -47.10 By element: Atomic # 1 Polarization: 17.47 SS G_CDS: -5.20 Total: 12.28 kcal Atomic # 6 Polarization: 11.02 SS G_CDS: -0.56 Total: 10.46 kcal Atomic # 7 Polarization: -17.73 SS G_CDS: -0.03 Total: -17.76 kcal Atomic # 8 Polarization: -81.17 SS G_CDS: -3.05 Total: -84.22 kcal Atomic # 9 Polarization: -13.18 SS G_CDS: 0.18 Total: -13.01 kcal Atomic # 16 Polarization: 40.49 SS G_CDS: -0.61 Total: 39.88 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -43.10 -4.00 -47.10 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. REAL300008098451.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 208.206 kcal (2) G-P(sol) polarization free energy of solvation -43.100 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.106 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.002 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.102 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.104 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.18 seconds