Wall clock time and date at job start Mon Jan 13 2020 22:27:23 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 1.53008 * 1 3 3 C 1.54319 * 109.88460 * 2 1 4 4 C 1.50709 * 110.72010 * 338.86742 * 3 2 1 5 5 O 1.21914 * 120.00309 * 84.59750 * 4 3 2 6 6 O 1.21923 * 119.99394 * 264.59972 * 4 3 2 7 7 C 1.55157 * 102.94243 * 97.22537 * 3 2 1 8 8 C 1.54915 * 101.57990 * 35.50136 * 7 3 2 9 9 N 1.47019 * 109.88235 * 117.81229 * 2 1 3 10 10 S 1.65600 * 125.64747 * 59.50125 * 9 2 1 11 11 O 1.42102 * 106.40408 * 23.53942 * 10 9 2 12 12 O 1.42101 * 106.40190 * 156.45918 * 10 9 2 13 13 C 1.76199 * 107.21752 * 269.99576 * 10 9 2 14 14 C 1.38236 * 120.00156 * 270.27665 * 13 10 9 15 15 C 1.38238 * 119.99862 * 180.02562 * 14 13 10 16 16 C 1.38239 * 119.99883 * 359.97438 * 15 14 13 17 Xx 1.81001 * 119.99747 * 179.97438 * 16 15 14 18 17 F 9.09490 * 45.18417 * 108.48731 * 2 1 3 19 18 F 1.61000 * 89.99737 * 134.99734 * 17 16 15 20 19 F 1.60996 * 89.99887 * 315.00039 * 17 16 15 21 20 F 1.60994 * 89.99772 * 224.99914 * 17 16 15 22 21 F 1.61003 * 89.99852 * 45.00053 * 17 16 15 23 22 C 1.38227 * 119.99879 * 359.95781 * 16 15 14 24 23 C 1.38234 * 119.99494 * 90.00343 * 13 10 9 25 24 H 1.08996 * 109.46649 * 298.47036 * 1 2 3 26 25 H 1.09002 * 109.47137 * 58.46684 * 1 2 3 27 26 H 1.08991 * 109.46969 * 178.47220 * 1 2 3 28 27 H 1.09004 * 109.86742 * 238.82594 * 2 1 3 29 28 H 1.08990 * 110.72300 * 215.76851 * 3 2 1 30 29 H 1.08996 * 111.00846 * 153.57589 * 7 3 2 31 30 H 1.09001 * 111.00651 * 277.42997 * 7 3 2 32 31 H 1.09006 * 110.36019 * 81.82789 * 8 7 3 33 32 H 1.08996 * 110.37022 * 204.15099 * 8 7 3 34 33 H 1.07998 * 119.99812 * 359.97413 * 14 13 10 35 34 H 1.08000 * 119.99972 * 179.97438 * 15 14 13 36 35 H 1.08010 * 119.99837 * 180.02562 * 23 16 15 37 36 H 1.08000 * 120.00621 * 0.20899 * 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 2.0550 1.4512 0.0000 4 6 0.9999 2.3998 -0.5082 5 8 0.1543 2.8362 0.2539 6 8 0.9921 2.7308 -1.6816 7 6 2.3520 1.7133 1.5001 8 6 2.8569 0.3243 1.9645 9 7 2.0301 -0.6451 1.2228 10 16 1.7160 -2.2025 1.6900 11 8 1.3881 -2.9180 0.5069 12 8 2.7741 -2.5817 2.5595 13 6 0.2535 -2.1675 2.6720 14 6 0.3433 -1.9871 4.0396 15 6 -0.8042 -1.9602 4.8100 16 6 -2.0415 -2.1133 4.2128 17 9 -4.8803 -2.0458 6.1188 18 9 -4.2451 -1.1097 4.1442 19 9 -2.8425 -3.0479 6.2991 20 9 -4.1045 -3.3641 4.4306 21 9 -2.9831 -0.7935 6.0127 22 6 -2.1313 -2.2924 2.8451 23 6 -0.9841 -2.3150 2.0740 24 1 -0.3632 0.4899 0.9034 25 1 -0.3633 0.5375 -0.8759 26 1 -0.3633 -1.0272 -0.0274 27 1 1.9005 -0.5307 -0.8771 28 1 2.9639 1.5325 -0.5958 29 1 3.1271 2.4703 1.6185 30 1 1.4453 1.9979 2.0341 31 1 3.9093 0.1986 1.7096 32 1 2.7089 0.2062 3.0379 33 1 1.3100 -1.8679 4.5062 34 1 -0.7340 -1.8197 5.8786 35 1 -3.0980 -2.4115 2.3784 36 1 -1.0544 -2.4549 1.0054 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300007748033.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 22:27:23 Heat of formation + Delta-G solvation = 210.906904 kcal Electronic energy + Delta-G solvation = -34347.128677 eV Core-core repulsion = 28547.839344 eV Total energy + Delta-G solvation = -5799.289333 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 27.33 seconds Orbital eigenvalues (eV) -43.17628 -43.05401 -42.92176 -42.85199 -42.61503 -40.53927 -39.13392 -37.67200 -36.43658 -36.24391 -32.56741 -32.38190 -32.24993 -30.92697 -30.60929 -25.67851 -24.15210 -23.86582 -22.13808 -21.48173 -19.63784 -18.61319 -17.55155 -17.31612 -16.90730 -16.16377 -15.85512 -15.62995 -15.24560 -14.88691 -14.75263 -14.23398 -14.08083 -13.95418 -13.66617 -13.56777 -13.42133 -13.33385 -13.30374 -13.13069 -12.94062 -12.88545 -12.85392 -12.71234 -12.61925 -12.53998 -12.49798 -12.38335 -12.36894 -12.31660 -11.91754 -11.78367 -11.55438 -11.41942 -11.18472 -11.04389 -10.74755 -10.69284 -10.41509 -10.22321 -10.18183 -10.12057 -9.09874 -7.76725 -7.65770 -7.22233 -4.10251 -3.60213 -2.72503 -0.70674 -0.09926 -0.07006 1.99262 2.62337 3.13136 3.30963 3.33459 3.47056 3.90763 4.15727 4.39068 4.40987 4.63799 4.67943 4.71877 4.91209 5.03194 5.24388 5.33167 5.41955 5.49458 5.60023 5.67096 5.88133 5.93146 6.10837 6.27532 6.40679 6.54241 6.61778 6.70693 6.81921 6.93608 10.39721 10.78272 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012580 B = 0.003865 C = 0.003390 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2225.185901 B = 7243.443730 C = 8256.569580 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.174 4.174 2 C 0.168 3.832 3 C -0.162 4.162 4 C 0.507 3.493 5 O -0.687 6.687 6 O -0.695 6.695 7 C -0.113 4.113 8 C 0.119 3.881 9 N -0.995 5.995 10 S 2.707 3.293 11 O -0.935 6.935 12 O -0.941 6.941 13 C -0.674 4.674 14 C 0.036 3.964 15 C -0.130 4.130 16 C 0.422 3.578 17 F -0.131 7.131 18 F -0.154 7.154 19 F -0.179 7.179 20 F -0.175 7.175 21 F -0.164 7.164 22 C -0.128 4.128 23 C 0.040 3.960 24 H 0.075 0.925 25 H 0.088 0.912 26 H 0.039 0.961 27 H 0.081 0.919 28 H 0.077 0.923 29 H 0.074 0.926 30 H 0.089 0.911 31 H 0.073 0.927 32 H 0.071 0.929 33 H 0.192 0.808 34 H 0.193 0.807 35 H 0.194 0.806 36 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.079 -12.831 8.934 16.158 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 -0.232 4.232 2 C 0.063 3.937 3 C -0.185 4.185 4 C 0.341 3.659 5 O -0.603 6.603 6 O -0.611 6.611 7 C -0.152 4.152 8 C -0.005 4.005 9 N -0.836 5.836 10 S 2.792 3.208 11 O -0.925 6.925 12 O -0.932 6.932 13 C -0.754 4.754 14 C 0.018 3.982 15 C -0.148 4.148 16 C 0.415 3.585 17 F -0.131 7.131 18 F -0.153 7.153 19 F -0.177 7.177 20 F -0.173 7.173 21 F -0.162 7.162 22 C -0.146 4.146 23 C 0.021 3.979 24 H 0.094 0.906 25 H 0.106 0.894 26 H 0.058 0.942 27 H 0.099 0.901 28 H 0.095 0.905 29 H 0.092 0.908 30 H 0.108 0.892 31 H 0.092 0.908 32 H 0.089 0.911 33 H 0.209 0.791 34 H 0.210 0.790 35 H 0.211 0.789 36 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 4.236 -13.409 8.630 16.499 hybrid contribution -1.664 0.127 1.368 2.158 sum 2.572 -13.283 9.997 16.822 Atomic orbital electron populations 1.22466 0.94941 0.99903 1.05888 1.21248 0.94314 0.93873 0.84220 1.23697 1.03108 0.95172 0.96494 1.17803 0.82439 0.79904 0.85759 1.90634 1.43994 1.63228 1.62453 1.90673 1.80402 1.67334 1.22720 1.22688 1.02003 0.94000 0.96501 1.22181 0.94338 0.89148 0.94863 1.58722 1.61685 1.30344 1.32876 1.01982 0.73106 0.72254 0.73486 1.93626 1.84479 1.69584 1.44829 1.93613 1.50922 1.80902 1.67733 1.32269 1.21606 1.12418 1.09077 1.21238 0.96441 0.90377 0.90145 1.22042 0.84470 1.02080 1.06243 1.27162 0.52237 1.03223 0.75865 1.99999 1.99812 1.16761 1.96537 1.99923 1.97164 1.37772 1.80427 1.99921 1.89030 1.36490 1.92284 1.99922 1.97126 1.23877 1.96420 1.99922 1.91855 1.26642 1.97796 1.22082 1.03487 1.01603 0.87419 1.21401 0.85903 0.89666 1.00892 0.90644 0.89352 0.94219 0.90102 0.90485 0.90752 0.89198 0.90835 0.91107 0.79064 0.78962 0.78863 0.78859 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 564. 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 -0.17 -2.99 7.76 37.16 0.29 -2.70 16 2 C 0.17 2.85 3.40 -66.95 -0.23 2.63 16 3 C -0.16 -3.33 3.35 -89.93 -0.30 -3.63 16 4 C 0.51 14.29 5.17 36.01 0.19 14.48 16 5 O -0.69 -20.97 15.79 -20.22 -0.32 -21.29 16 6 O -0.70 -22.61 18.00 -20.23 -0.36 -22.98 16 7 C -0.11 -1.86 6.42 -24.58 -0.16 -2.02 16 8 C 0.12 1.45 6.98 -2.53 -0.02 1.43 16 9 N -1.00 -13.12 3.41 -104.42 -0.36 -13.47 16 10 S 2.71 30.20 5.49 -107.50 -0.59 29.61 16 11 O -0.93 -12.33 16.50 -57.17 -0.94 -13.27 16 12 O -0.94 -11.23 16.88 -57.17 -0.96 -12.19 16 13 C -0.67 -5.78 5.97 -39.58 -0.24 -6.02 16 14 C 0.04 0.24 9.52 -39.58 -0.38 -0.14 16 15 C -0.13 -1.00 8.62 -39.58 -0.34 -1.34 16 16 C 0.42 4.41 4.82 -39.59 -0.19 4.22 16 17 F -0.13 -2.53 16.66 2.25 0.04 -2.50 16 18 F -0.15 -2.58 15.31 2.25 0.03 -2.54 16 19 F -0.18 -2.78 15.32 2.25 0.03 -2.75 16 20 F -0.18 -2.77 15.32 2.25 0.03 -2.74 16 21 F -0.16 -2.65 15.31 2.25 0.03 -2.62 16 22 C -0.13 -1.10 8.62 -39.58 -0.34 -1.44 16 23 C 0.04 0.32 8.55 -39.58 -0.34 -0.02 16 24 H 0.07 1.35 7.61 -51.93 -0.39 0.95 16 25 H 0.09 1.85 6.93 -51.93 -0.36 1.49 16 26 H 0.04 0.50 5.30 -51.93 -0.28 0.23 16 27 H 0.08 1.33 8.14 -51.93 -0.42 0.90 16 28 H 0.08 1.54 8.14 -51.93 -0.42 1.12 16 29 H 0.07 1.11 8.14 -51.93 -0.42 0.69 16 30 H 0.09 1.64 7.24 -51.93 -0.38 1.27 16 31 H 0.07 0.79 8.14 -51.93 -0.42 0.37 16 32 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 33 H 0.19 0.70 7.62 -52.49 -0.40 0.30 16 34 H 0.19 1.14 7.40 -52.49 -0.39 0.75 16 35 H 0.19 1.40 7.40 -52.48 -0.39 1.01 16 36 H 0.19 1.26 6.12 -52.49 -0.32 0.94 16 LS Contribution 329.49 15.07 4.97 4.97 Total: -1.00 -40.63 329.49 -5.47 -46.10 By element: Atomic # 1 Polarization: 15.24 SS G_CDS: -5.02 Total: 10.22 kcal Atomic # 6 Polarization: 7.51 SS G_CDS: -2.05 Total: 5.46 kcal Atomic # 7 Polarization: -13.12 SS G_CDS: -0.36 Total: -13.47 kcal Atomic # 8 Polarization: -67.14 SS G_CDS: -2.59 Total: -69.74 kcal Atomic # 9 Polarization: -13.31 SS G_CDS: 0.18 Total: -13.14 kcal Atomic # 16 Polarization: 30.20 SS G_CDS: -0.59 Total: 29.61 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -40.63 -5.47 -46.10 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. REAL300007748033.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 257.004 kcal (2) G-P(sol) polarization free energy of solvation -40.628 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.376 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.097 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.907 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.33 seconds