Wall clock time and date at job start Mon Jan 13 2020 19:09:20 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.50697 * 1 3 3 C 1.37933 * 125.80434 * 2 1 4 4 C 1.47508 * 126.76248 * 0.02562 * 3 2 1 5 5 O 1.21596 * 119.99705 * 323.50760 * 4 3 2 6 6 N 1.34774 * 120.00220 * 143.49954 * 4 3 2 7 7 C 1.46497 * 119.99760 * 4.55879 * 6 4 3 8 8 C 1.46503 * 119.99973 * 184.55691 * 6 4 3 9 9 C 1.50696 * 109.46776 * 90.00252 * 8 6 4 10 10 C 1.38214 * 119.99918 * 270.26747 * 9 8 6 11 11 C 1.38263 * 119.99917 * 180.02562 * 10 9 8 12 12 C 1.38211 * 119.99819 * 359.97438 * 11 10 9 13 13 C 1.38254 * 120.00515 * 359.97438 * 12 11 10 14 Xx 1.80997 * 120.00297 * 179.97438 * 13 12 11 15 14 F 9.73274 * 94.01805 * 48.98809 * 2 1 3 16 15 F 1.61003 * 89.99880 * 314.99955 * 14 13 12 17 16 F 1.61003 * 90.00120 * 134.99955 * 14 13 12 18 17 F 1.60997 * 89.99961 * 44.99809 * 14 13 12 19 18 F 1.60997 * 90.00039 * 224.99809 * 14 13 12 20 19 C 1.38213 * 119.99832 * 359.80961 * 13 12 11 21 20 C 1.41559 * 106.48569 * 180.02562 * 3 2 1 22 21 C 1.36346 * 106.61080 * 359.97438 * 21 3 2 23 22 C 1.46266 * 125.68175 * 180.02562 * 22 21 3 24 23 O 1.22470 * 119.99677 * 0.02562 * 23 22 21 25 24 O 1.22475 * 120.00028 * 180.02562 * 23 22 21 26 25 O 1.33429 * 125.81261 * 179.69078 * 2 1 3 27 26 H 1.09004 * 109.47073 * 180.28424 * 1 2 3 28 27 H 1.09005 * 109.46972 * 300.28646 * 1 2 3 29 28 H 1.08997 * 109.47264 * 60.28624 * 1 2 3 30 29 H 1.08994 * 109.46986 * 84.81808 * 7 6 4 31 30 H 1.09004 * 109.46998 * 204.81317 * 7 6 4 32 31 H 1.08997 * 109.47388 * 324.81184 * 7 6 4 33 32 H 1.08992 * 109.47061 * 209.99977 * 8 6 4 34 33 H 1.08998 * 109.47173 * 330.00159 * 8 6 4 35 34 H 1.08001 * 120.00206 * 359.97438 * 10 9 8 36 35 H 1.08001 * 119.99681 * 179.97438 * 11 10 9 37 36 H 1.08008 * 119.99745 * 179.97438 * 12 11 10 38 37 H 1.07996 * 120.00513 * 179.97438 * 20 13 12 39 38 H 1.08000 * 126.69602 * 179.97438 * 21 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 1.5070 0.0000 0.0000 3 6 2.3139 1.1187 0.0000 4 6 1.8720 2.5260 0.0005 5 8 0.8819 2.8525 -0.6253 6 7 2.5655 3.4499 0.6948 7 6 3.8128 3.0772 1.3666 8 6 2.0719 4.8268 0.7775 9 6 1.1720 4.9664 1.9782 10 6 -0.1839 4.7271 1.8571 11 6 -1.0096 4.8558 2.9586 12 6 -0.4791 5.2232 4.1808 13 6 0.8773 5.4615 4.3022 14 9 2.1890 6.3711 7.3260 15 9 0.3647 6.9878 6.1121 16 9 2.7791 4.8988 5.6932 17 9 0.7040 4.7955 6.6248 18 9 2.4397 7.0911 5.1805 19 6 1.7035 5.3286 3.2021 20 6 3.6498 0.6504 -0.0006 21 6 3.5854 -0.7116 -0.0004 22 6 4.7318 -1.6199 -0.0003 23 8 5.8704 -1.1688 0.0001 24 8 4.5531 -2.8315 -0.0005 25 8 2.2877 -1.0820 0.0058 26 1 -0.3633 -1.0277 0.0051 27 1 -0.3633 0.5183 0.8874 28 1 -0.3634 0.5094 -0.8925 29 1 4.6389 3.1371 0.6582 30 1 3.9960 3.7592 2.1970 31 1 3.7315 2.0581 1.7447 32 1 2.9156 5.5099 0.8744 33 1 1.5119 5.0669 -0.1263 34 1 -0.5985 4.4404 0.9019 35 1 -2.0692 4.6692 2.8638 36 1 -1.1242 5.3241 5.0411 37 1 2.7630 5.5151 3.2968 38 1 4.5453 1.2541 -0.0012 RHF calculation, no. of doubly occupied orbitals= 69 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). 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947757.mol2 39 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 19:09:20 Heat of formation + Delta-G solvation = 219.290349 kcal Electronic energy + Delta-G solvation = -35671.011952 eV Core-core repulsion = 29682.019245 eV Total energy + Delta-G solvation = -5988.992708 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.095 amu Computer time = 38.60 seconds Orbital eigenvalues (eV) -44.35071 -44.20496 -44.15945 -44.06298 -43.70641 -43.50012 -41.51991 -40.34193 -39.52107 -36.86765 -35.33683 -34.48682 -33.22042 -32.76649 -32.41694 -28.87152 -28.35943 -27.11366 -24.19637 -23.98318 -23.20174 -22.40044 -21.60768 -19.56835 -18.40823 -18.17372 -17.69744 -17.41736 -17.17814 -16.80271 -16.73086 -16.07361 -15.85290 -15.65373 -15.50286 -15.20611 -15.19588 -14.96380 -14.82284 -14.67176 -14.54477 -14.40694 -14.14707 -14.12132 -14.11130 -14.04069 -14.00549 -13.87182 -13.81613 -13.71067 -13.58535 -13.57763 -13.34436 -13.19795 -13.03800 -12.84772 -12.65655 -12.25338 -11.89974 -11.37848 -11.32970 -10.91139 -10.75274 -10.69142 -10.62431 -10.55976 -10.28737 -9.93314 -9.40127 -5.22632 -4.76932 -3.09375 -0.68293 -0.50457 0.21425 0.73139 1.62692 1.84724 1.98591 2.18184 2.72141 2.96272 3.20236 3.36515 3.46392 3.49738 3.60928 3.64229 3.79942 3.87500 4.14749 4.20222 4.30093 4.37275 4.46143 4.51339 4.55606 4.65326 4.67511 4.72629 4.76168 4.76673 4.91119 4.96034 5.10520 5.11644 5.29495 5.37486 5.94720 6.09475 6.96735 7.53317 7.98021 Molecular weight = 366.09amu Principal moments of inertia in cm(-1) A = 0.012470 B = 0.002856 C = 0.002634 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2244.835894 B = 9801.161452 C =10626.552891 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.070 4.070 2 C 0.059 3.941 3 C -0.261 4.261 4 C 0.612 3.388 5 O -0.539 6.539 6 N -0.601 5.601 7 C 0.064 3.936 8 C 0.151 3.849 9 C -0.047 4.047 10 C -0.071 4.071 11 C -0.032 4.032 12 C -0.108 4.108 13 C 0.322 3.678 14 F -0.220 7.220 15 F -0.155 7.155 16 F -0.166 7.166 17 F -0.163 7.163 18 F -0.159 7.159 19 C -0.105 4.105 20 C -0.121 4.121 21 C -0.114 4.114 22 C 0.545 3.455 23 O -0.692 6.692 24 O -0.716 6.716 25 O -0.164 6.164 26 H 0.088 0.912 27 H 0.114 0.886 28 H 0.113 0.887 29 H 0.070 0.930 30 H 0.099 0.901 31 H 0.059 0.941 32 H 0.130 0.870 33 H 0.131 0.869 34 H 0.191 0.809 35 H 0.225 0.775 36 H 0.187 0.813 37 H 0.178 0.822 38 H 0.167 0.833 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.478 22.292 0.618 30.277 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 -0.126 4.126 2 C 0.003 3.997 3 C -0.265 4.265 4 C 0.401 3.599 5 O -0.417 6.417 6 N -0.333 5.333 7 C -0.078 4.078 8 C 0.030 3.970 9 C -0.049 4.049 10 C -0.089 4.089 11 C -0.049 4.049 12 C -0.125 4.125 13 C 0.317 3.683 14 F -0.220 7.220 15 F -0.154 7.154 16 F -0.164 7.164 17 F -0.162 7.162 18 F -0.157 7.157 19 C -0.123 4.123 20 C -0.140 4.140 21 C -0.165 4.165 22 C 0.383 3.617 23 O -0.609 6.609 24 O -0.634 6.634 25 O -0.059 6.059 26 H 0.107 0.893 27 H 0.133 0.867 28 H 0.131 0.869 29 H 0.089 0.911 30 H 0.117 0.883 31 H 0.078 0.922 32 H 0.148 0.852 33 H 0.149 0.851 34 H 0.208 0.792 35 H 0.241 0.759 36 H 0.204 0.796 37 H 0.195 0.805 38 H 0.184 0.816 Dipole moment (debyes) X Y Z Total from point charges -20.724 21.890 0.245 30.145 hybrid contribution 1.530 0.056 1.687 2.278 sum -19.195 21.945 1.932 29.219 Atomic orbital electron populations 1.20695 0.80291 1.05440 1.06144 1.24385 0.96117 0.82799 0.96359 1.20337 0.92514 0.95110 1.18571 1.16914 0.82174 0.82889 0.77918 1.90697 1.26922 1.80906 1.43222 1.47649 1.24460 1.09696 1.51463 1.22236 0.85033 1.02232 0.98305 1.20821 0.99059 0.82092 0.95022 1.20658 0.95943 0.98176 0.90085 1.22291 0.91787 0.92518 1.02266 1.22063 1.03489 0.94738 0.84620 1.22278 0.89319 0.99204 1.01716 1.27805 0.87213 1.07698 0.45571 2.00000 1.35191 1.99849 1.86990 1.99919 1.20511 1.97563 1.97408 1.99920 1.46526 1.94255 1.75726 1.99918 1.32724 1.90059 1.93485 1.99920 1.55143 1.94980 1.65690 1.21825 1.04385 1.00230 0.85872 1.22199 0.98061 0.92271 1.01501 1.24613 0.82739 0.97292 1.11818 1.16027 0.84493 0.85107 0.76099 1.90790 1.24606 1.82104 1.63405 1.90774 1.89826 1.20142 1.62616 1.84007 1.16973 1.35783 1.69108 0.89314 0.86727 0.86905 0.91109 0.88264 0.92246 0.85237 0.85080 0.79220 0.75872 0.79618 0.80488 0.81564 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 659. 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 -0.07 -1.41 9.72 71.24 0.69 -0.72 16 2 C 0.06 1.97 7.40 25.61 0.19 2.16 16 3 C -0.26 -8.41 5.40 -20.09 -0.11 -8.52 16 4 C 0.61 14.02 7.47 86.69 0.65 14.67 16 5 O -0.54 -11.89 15.64 -4.02 -0.06 -11.96 16 6 N -0.60 -9.60 2.86 -854.98 -2.44 -12.04 16 7 C 0.06 1.14 9.03 127.77 1.15 2.30 16 8 C 0.15 1.04 5.54 85.63 0.47 1.52 16 9 C -0.05 -0.28 5.46 -19.86 -0.11 -0.39 16 10 C -0.07 -0.12 9.70 22.27 0.22 0.10 16 11 C -0.03 0.03 10.05 22.27 0.22 0.25 16 12 C -0.11 -0.71 8.62 22.27 0.19 -0.52 16 13 C 0.32 4.73 4.82 22.27 0.11 4.84 16 14 F -0.22 -8.76 16.66 44.97 0.75 -8.02 16 15 F -0.16 -4.36 15.31 44.97 0.69 -3.68 16 16 F -0.17 -5.26 15.31 44.97 0.69 -4.57 16 17 F -0.16 -4.93 15.31 44.97 0.69 -4.24 16 18 F -0.16 -4.63 15.32 44.97 0.69 -3.95 16 19 C -0.11 -1.09 8.28 22.27 0.18 -0.90 16 20 C -0.12 -4.93 8.26 22.65 0.19 -4.74 16 21 C -0.11 -6.00 7.10 23.92 0.17 -5.83 16 22 C 0.55 36.41 8.02 69.91 0.56 36.97 16 23 O -0.69 -48.25 17.75 17.19 0.31 -47.95 16 24 O -0.72 -52.64 18.01 20.26 0.36 -52.28 16 25 O -0.16 -7.62 10.61 4.93 0.05 -7.57 16 26 H 0.09 1.65 8.14 -2.39 -0.02 1.63 16 27 H 0.11 1.64 8.14 -2.38 -0.02 1.62 16 28 H 0.11 1.97 7.98 -2.39 -0.02 1.95 16 29 H 0.07 1.25 7.35 -2.39 -0.02 1.24 16 30 H 0.10 1.18 8.03 -2.38 -0.02 1.16 16 31 H 0.06 1.45 5.85 -2.39 -0.01 1.44 16 32 H 0.13 0.28 8.02 -2.39 -0.02 0.26 16 33 H 0.13 0.69 7.31 -2.39 -0.02 0.67 16 34 H 0.19 -0.10 7.78 -2.91 -0.02 -0.12 16 35 H 0.22 -2.12 8.06 -2.91 -0.02 -2.15 16 36 H 0.19 1.01 7.40 -2.91 -0.02 0.99 16 37 H 0.18 1.83 7.40 -2.91 -0.02 1.81 16 38 H 0.17 6.29 6.33 -2.91 -0.02 6.28 16 Total: -1.00 -104.51 355.44 6.25 -98.26 By element: Atomic # 1 Polarization: 17.03 SS G_CDS: -0.25 Total: 16.78 kcal Atomic # 6 Polarization: 36.42 SS G_CDS: 4.78 Total: 41.20 kcal Atomic # 7 Polarization: -9.60 SS G_CDS: -2.44 Total: -12.04 kcal Atomic # 8 Polarization: -120.41 SS G_CDS: 0.66 Total: -119.75 kcal Atomic # 9 Polarization: -27.95 SS G_CDS: 3.50 Total: -24.45 kcal Total: -104.51 6.25 -98.26 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. REAL300005947757.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 317.549 kcal (2) G-P(sol) polarization free energy of solvation -104.508 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.041 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.249 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.259 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.290 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.61 seconds