Wall clock time and date at job start Tue Jan 14 2020 13:41:38 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 O 2 2 C 1.21926 * 1 3 3 O 1.21917 * 119.99859 * 2 1 4 4 C 1.50699 * 119.99918 * 179.73031 * 2 1 3 5 5 C 1.53778 * 113.61520 * 52.49830 * 4 2 1 6 6 C 1.53783 * 87.07970 * 139.98088 * 5 4 2 7 7 N 1.46497 * 113.61890 * 220.01596 * 6 5 4 8 8 C 1.34768 * 120.00327 * 205.00051 * 7 6 5 9 9 O 1.21590 * 120.00004 * 0.02562 * 8 7 6 10 10 N 1.34783 * 120.00062 * 180.02562 * 8 7 6 11 11 C 1.39941 * 120.00032 * 175.37035 * 10 8 7 12 12 C 1.38849 * 120.07269 * 35.33557 * 11 10 8 13 13 C 1.38137 * 119.93050 * 179.97438 * 12 11 10 14 14 C 1.38258 * 120.06949 * 0.02582 * 13 12 11 15 15 C 1.38305 * 120.14003 * 359.97438 * 14 13 12 16 Xx 1.81000 * 119.96385 * 179.97438 * 15 14 13 17 16 F 8.83829 * 153.39754 * 295.15672 * 7 1 2 18 17 F 1.60994 * 90.00228 * 315.00214 * 16 15 14 19 18 F 1.61008 * 89.99843 * 135.00127 * 16 15 14 20 19 F 1.61003 * 89.99804 * 45.00282 * 16 15 14 21 20 F 1.61003 * 90.00196 * 225.00282 * 16 15 14 22 21 C 1.38092 * 120.07012 * 359.70390 * 15 14 13 23 22 C 1.53776 * 113.61539 * 149.99976 * 4 2 1 24 23 H 1.08996 * 112.84615 * 281.19196 * 4 2 1 25 24 H 1.08999 * 113.61673 * 254.52897 * 5 4 2 26 25 H 1.09000 * 113.61380 * 25.43443 * 5 4 2 27 26 H 1.09006 * 113.61136 * 89.20379 * 6 5 4 28 27 H 0.97003 * 119.99271 * 24.99957 * 7 6 5 29 28 H 0.97002 * 119.99715 * 355.36234 * 10 8 7 30 29 H 1.07994 * 120.03445 * 359.96708 * 12 11 10 31 30 H 1.07996 * 119.96472 * 180.02562 * 13 12 11 32 31 H 1.07999 * 119.93097 * 179.97438 * 14 13 12 33 32 H 1.08001 * 120.03691 * 180.02562 * 22 15 14 34 33 H 1.09000 * 113.61552 * 334.56159 * 23 4 2 35 34 H 1.08999 * 113.61457 * 105.46768 * 23 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 1.5379 -2.2727 -1.1071 6 6 3.0258 -2.6226 -1.2760 7 7 3.4360 -2.7836 -2.6731 8 6 4.5019 -3.5498 -2.9785 9 8 5.1228 -4.1077 -2.0945 10 7 4.8796 -3.6974 -4.2639 11 6 6.0418 -4.4126 -4.5739 12 6 6.4009 -5.5191 -3.8159 13 6 7.5485 -6.2232 -4.1249 14 6 8.3395 -5.8269 -5.1873 15 6 7.9845 -4.7251 -5.9443 16 9 9.9476 -3.7526 -8.5703 17 9 10.3370 -4.3982 -6.4212 18 9 7.7108 -4.0218 -8.2462 19 9 9.1391 -5.7420 -7.8154 20 9 8.9088 -2.6781 -6.8519 21 6 6.8350 -4.0210 -5.6446 22 6 3.3375 -1.2318 -0.6987 23 1 2.0155 -1.7644 0.9937 24 1 0.9314 -3.1050 -0.7500 25 1 1.1054 -1.7742 -1.9746 26 1 3.3559 -3.4446 -0.6406 27 1 2.9404 -2.3388 -3.3784 28 1 4.3457 -3.3081 -4.9740 29 1 5.7837 -5.8289 -2.9856 30 1 7.8281 -7.0842 -3.5360 31 1 9.2364 -6.3787 -5.4267 32 1 6.5582 -3.1610 -6.2363 33 1 3.3970 -0.4488 -1.4546 34 1 4.1838 -1.2237 -0.0118 RHF calculation, no. of doubly occupied orbitals= 62 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493714.mol2 35 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 13:41:38 Heat of formation + Delta-G solvation = 232.404027 kcal Electronic energy + Delta-G solvation = -29392.741306 eV Core-core repulsion = 23914.025812 eV Total energy + Delta-G solvation = -5478.715494 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 22.20 seconds Orbital eigenvalues (eV) -44.31337 -44.18493 -44.09383 -44.00696 -43.50265 -42.20893 -40.92243 -39.98927 -38.24800 -36.16126 -34.88166 -34.55643 -32.48650 -30.98450 -26.87008 -26.56592 -24.32277 -24.18371 -22.07735 -21.49109 -20.14283 -19.39589 -18.66235 -17.92644 -17.16856 -17.09135 -16.43673 -16.37250 -15.94231 -15.74107 -15.41480 -15.19124 -15.10717 -15.01328 -14.92613 -14.76415 -14.68434 -14.31871 -14.10746 -14.08773 -14.02726 -13.85669 -13.60304 -13.53688 -13.46722 -13.43455 -13.26055 -13.15003 -12.29657 -12.21387 -12.15032 -11.98454 -11.82112 -11.44492 -11.41927 -11.38259 -10.73709 -10.38344 -10.27213 -10.21411 -9.72237 -9.43822 -5.18921 -4.74211 -3.14525 -0.64469 -0.47354 1.19935 1.70367 2.11963 2.75223 2.89182 3.07100 3.22102 3.34871 3.55672 3.67650 3.71753 3.73474 3.95731 4.01363 4.20409 4.46828 4.53725 4.70217 4.74239 4.79945 4.81813 4.84364 4.93994 5.03316 5.07072 5.27401 5.29756 5.49255 5.73416 6.72765 7.22187 8.04362 8.36688 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.023875 B = 0.002522 C = 0.002406 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1172.496793 B =11098.338503 C =11636.215434 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.742 6.742 2 C 0.476 3.524 3 O -0.740 6.740 4 C -0.183 4.183 5 C -0.107 4.107 6 C 0.167 3.833 7 N -0.711 5.711 8 C 0.711 3.289 9 O -0.592 6.592 10 N -0.667 5.667 11 C 0.230 3.770 12 C -0.102 4.102 13 C -0.009 4.009 14 C -0.121 4.121 15 C 0.354 3.646 16 F -0.217 7.217 17 F -0.153 7.153 18 F -0.170 7.170 19 F -0.154 7.154 20 F -0.170 7.170 21 C -0.157 4.157 22 C -0.124 4.124 23 H 0.104 0.896 24 H 0.091 0.909 25 H 0.073 0.927 26 H 0.133 0.867 27 H 0.414 0.586 28 H 0.433 0.567 29 H 0.185 0.815 30 H 0.232 0.768 31 H 0.197 0.803 32 H 0.186 0.814 33 H 0.064 0.936 34 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.133 -23.342 -10.423 28.740 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 O -0.661 6.661 2 C 0.316 3.684 3 O -0.659 6.659 4 C -0.203 4.203 5 C -0.145 4.145 6 C 0.062 3.938 7 N -0.364 5.364 8 C 0.412 3.588 9 O -0.470 6.470 10 N -0.316 5.316 11 C 0.132 3.868 12 C -0.121 4.121 13 C -0.026 4.026 14 C -0.140 4.140 15 C 0.348 3.652 16 F -0.217 7.217 17 F -0.152 7.152 18 F -0.169 7.169 19 F -0.153 7.153 20 F -0.169 7.169 21 C -0.178 4.178 22 C -0.163 4.163 23 H 0.122 0.878 24 H 0.110 0.890 25 H 0.092 0.908 26 H 0.151 0.849 27 H 0.250 0.750 28 H 0.273 0.727 29 H 0.202 0.798 30 H 0.248 0.752 31 H 0.214 0.786 32 H 0.203 0.797 33 H 0.082 0.918 34 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 13.334 -23.417 -9.539 28.586 hybrid contribution 0.155 1.675 -1.838 2.492 sum 13.489 -21.742 -11.377 28.002 Atomic orbital electron populations 1.90570 1.20336 1.91724 1.63457 1.19172 0.85923 0.88579 0.74707 1.90571 1.74492 1.37572 1.63249 1.23170 0.98475 0.98361 1.00344 1.22991 0.95805 0.98149 0.97605 1.22327 0.93547 0.96785 0.81139 1.45086 1.30781 1.50872 1.09638 1.15840 0.81073 0.79716 0.82180 1.90921 1.56559 1.52656 1.46898 1.42492 1.24259 1.56872 1.07967 1.16945 0.86467 0.91070 0.92361 1.22302 0.98777 0.91197 0.99868 1.21894 0.90099 1.00320 0.90278 1.22374 1.05327 0.92893 0.93371 1.27191 0.80589 0.96326 0.61092 2.00000 1.77800 1.72622 1.71255 1.99923 1.76490 1.92765 1.46046 1.99918 1.48400 1.84883 1.83677 1.99919 1.80705 1.45346 1.89298 1.99921 1.97047 1.61589 1.58321 1.21317 0.91386 1.04224 1.00854 1.23161 0.96041 0.97540 0.99539 0.87797 0.88997 0.90839 0.84932 0.74961 0.72712 0.79832 0.75171 0.78601 0.79682 0.91762 0.91131 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 524. 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 O -0.74 -52.11 17.88 19.04 0.34 -51.77 16 2 C 0.48 30.18 7.47 71.24 0.53 30.71 16 3 O -0.74 -52.30 17.41 19.06 0.33 -51.97 16 4 C -0.18 -8.06 4.23 -11.02 -0.05 -8.11 16 5 C -0.11 -3.50 7.29 31.12 0.23 -3.27 16 6 C 0.17 4.33 4.24 45.52 0.19 4.52 16 7 N -0.71 -13.03 5.36 -455.29 -2.44 -15.47 16 8 C 0.71 11.69 8.41 179.05 1.51 13.20 16 9 O -0.59 -12.65 13.39 -4.00 -0.05 -12.71 16 10 N -0.67 -5.99 5.34 -317.17 -1.69 -7.69 16 11 C 0.23 1.95 6.30 38.15 0.24 2.19 16 12 C -0.10 -0.54 8.70 22.39 0.19 -0.34 16 13 C -0.01 0.00 10.04 22.25 0.22 0.22 16 14 C -0.12 -0.72 8.62 22.29 0.19 -0.52 16 15 C 0.35 5.02 4.82 22.25 0.11 5.13 16 16 F -0.22 -8.32 16.66 44.97 0.75 -7.57 16 17 F -0.15 -4.30 15.31 44.97 0.69 -3.61 16 18 F -0.17 -4.91 15.30 44.97 0.69 -4.22 16 19 F -0.15 -4.13 15.30 44.97 0.69 -3.44 16 20 F -0.17 -5.21 15.32 44.97 0.69 -4.52 16 21 C -0.16 -1.71 8.54 22.39 0.19 -1.52 16 22 C -0.12 -4.49 7.10 31.12 0.22 -4.27 16 23 H 0.10 4.21 8.14 -2.39 -0.02 4.19 16 24 H 0.09 2.61 8.14 -2.39 -0.02 2.59 16 25 H 0.07 2.53 8.07 -2.39 -0.02 2.51 16 26 H 0.13 3.14 7.46 -2.38 -0.02 3.12 16 27 H 0.41 5.83 8.75 -92.71 -0.81 5.02 16 28 H 0.43 1.46 8.84 -92.71 -0.82 0.64 16 29 H 0.18 1.19 6.24 -2.91 -0.02 1.17 16 30 H 0.23 -2.05 8.06 -2.91 -0.02 -2.07 16 31 H 0.20 0.71 7.39 -2.91 -0.02 0.69 16 32 H 0.19 2.01 7.39 -2.91 -0.02 1.99 16 33 H 0.06 2.59 7.98 -2.39 -0.02 2.57 16 34 H 0.07 2.44 8.14 -2.39 -0.02 2.42 16 Total: -1.00 -102.12 317.61 1.94 -100.18 By element: Atomic # 1 Polarization: 26.67 SS G_CDS: -1.83 Total: 24.84 kcal Atomic # 6 Polarization: 34.17 SS G_CDS: 3.78 Total: 37.95 kcal Atomic # 7 Polarization: -19.02 SS G_CDS: -4.13 Total: -23.15 kcal Atomic # 8 Polarization: -117.06 SS G_CDS: 0.62 Total: -116.44 kcal Atomic # 9 Polarization: -26.87 SS G_CDS: 3.50 Total: -23.36 kcal Total: -102.12 1.94 -100.18 kcal The number of atoms in the molecule is 34 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. REAL300013493714.mol2 35 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 332.581 kcal (2) G-P(sol) polarization free energy of solvation -102.115 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 230.466 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.938 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.177 kcal (6) G-S(sol) free energy of system = (1) + (5) 232.404 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.20 seconds