Wall clock time and date at job start Mon Jan 13 2020 19:40:13 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 1.53005 * 1 3 3 C 1.52999 * 109.47388 * 2 1 4 4 C 1.52997 * 109.47344 * 183.92298 * 3 2 1 5 5 C 1.50697 * 109.46726 * 65.92014 * 4 3 2 6 6 O 1.21920 * 120.00341 * 71.35195 * 5 4 3 7 7 O 1.21926 * 120.00478 * 251.34714 * 5 4 3 8 8 C 1.50700 * 109.47254 * 185.91954 * 4 3 2 9 9 O 1.21275 * 119.99893 * 330.79313 * 8 4 3 10 10 N 1.34777 * 119.99964 * 150.79292 * 8 4 3 11 11 C 1.46506 * 119.99830 * 3.78770 * 10 8 4 12 12 C 1.46495 * 120.00068 * 183.78517 * 10 8 4 13 13 C 1.50707 * 109.46985 * 90.00072 * 12 10 8 14 14 C 1.38214 * 119.99613 * 270.27710 * 13 12 10 15 15 C 1.38261 * 119.99595 * 180.02562 * 14 13 12 16 16 C 1.38222 * 119.99949 * 359.96943 * 15 14 13 17 17 C 1.38251 * 120.00014 * 359.97438 * 16 15 14 18 Xx 1.81000 * 120.00102 * 179.97438 * 17 16 15 19 18 F 9.80403 * 132.75203 * 276.78032 * 3 1 2 20 19 F 1.61003 * 89.99993 * 315.00437 * 18 17 16 21 20 F 1.61001 * 89.99837 * 135.00129 * 18 17 16 22 21 F 1.61001 * 89.99813 * 45.00354 * 18 17 16 23 22 F 1.60997 * 90.00459 * 225.00205 * 18 17 16 24 23 C 1.38221 * 120.00066 * 359.81503 * 17 16 15 25 24 H 1.09000 * 109.46798 * 300.00390 * 1 2 3 26 25 H 1.08998 * 109.46620 * 59.99342 * 1 2 3 27 26 H 1.08996 * 109.47229 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.47129 * 120.00122 * 2 1 3 29 28 H 1.09003 * 109.46664 * 240.00133 * 2 1 3 30 29 H 1.08996 * 109.47294 * 303.92846 * 3 2 1 31 30 H 1.09003 * 109.47085 * 63.92334 * 3 2 1 32 31 H 1.09003 * 109.46963 * 305.92476 * 4 3 2 33 32 H 1.08998 * 109.47311 * 84.49385 * 11 10 8 34 33 H 1.09004 * 109.46822 * 204.49339 * 11 10 8 35 34 H 1.09000 * 109.47274 * 324.49072 * 11 10 8 36 35 H 1.08992 * 109.47603 * 209.99918 * 12 10 8 37 36 H 1.09004 * 109.47226 * 330.00624 * 12 10 8 38 37 H 1.07993 * 120.00380 * 359.97356 * 14 13 12 39 38 H 1.07996 * 120.00199 * 179.97438 * 15 14 13 40 39 H 1.07994 * 119.99726 * 179.97438 * 16 15 14 41 40 H 1.08000 * 119.99863 * 179.97438 * 24 17 16 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 6 3.5669 1.4436 -0.0987 5 6 3.9840 0.8940 -1.4384 6 8 3.8028 1.5503 -2.4498 7 8 4.5028 -0.2070 -1.5111 8 6 4.0787 2.8535 0.0473 9 8 3.3916 3.7878 -0.3072 10 7 5.3001 3.0760 0.5719 11 6 6.1635 1.9458 0.9232 12 6 5.7644 4.4481 0.7907 13 6 5.3660 4.8989 2.1725 14 6 4.1473 5.5194 2.3723 15 6 3.7820 5.9334 3.6399 16 6 4.6353 5.7261 4.7073 17 6 5.8539 5.1043 4.5076 18 9 7.9649 4.5907 7.1487 19 9 6.7038 6.3383 6.4110 20 9 7.2394 3.3286 5.3993 21 9 5.7339 4.3143 6.7944 22 9 8.2094 5.3526 5.0161 23 6 6.2172 4.6866 3.2411 24 1 -0.3633 0.5139 0.8900 25 1 -0.3632 0.5139 -0.8899 26 1 -0.3633 -1.0276 -0.0005 27 1 1.8934 -0.5139 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6205 1.9762 -0.8526 30 1 1.7353 1.9356 0.9231 31 1 3.9827 0.8220 0.6944 32 1 6.7094 1.6170 0.0389 33 1 6.8709 2.2544 1.6929 34 1 5.5527 1.1250 1.2991 35 1 6.8496 4.4841 0.6957 36 1 5.3126 5.1072 0.0493 37 1 3.4807 5.6817 1.5383 38 1 2.8299 6.4187 3.7961 39 1 4.3502 6.0499 5.6974 40 1 7.1692 4.2012 3.0850 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). 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 REAL300005947779.mol2 41 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 19:40:13 Heat of formation + Delta-G solvation = 226.775208 kcal Electronic energy + Delta-G solvation = -33345.676532 eV Core-core repulsion = 27749.293768 eV Total energy + Delta-G solvation = -5596.382764 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 16.63 seconds Orbital eigenvalues (eV) -43.35412 -43.30407 -42.68437 -42.45268 -42.43226 -40.71198 -39.47798 -37.17500 -35.56246 -34.34730 -32.72572 -32.35677 -31.76661 -30.00249 -27.65653 -26.06464 -24.13538 -23.35056 -22.00504 -20.80917 -19.57537 -17.65480 -17.55653 -16.77615 -16.22622 -15.90293 -15.73695 -15.12423 -14.74297 -14.32498 -14.15487 -14.09727 -13.90936 -13.74207 -13.63004 -13.53831 -13.26421 -13.17797 -13.15168 -12.95090 -12.83609 -12.71727 -12.49819 -12.42897 -12.39461 -12.29306 -12.27990 -12.23384 -12.14037 -12.01499 -11.89928 -11.61763 -11.28563 -11.25155 -10.92947 -10.49331 -10.36622 -10.12024 -10.04081 -10.01499 -9.87344 -9.16850 -8.59479 -7.78223 -7.67267 -7.23913 -4.03057 -3.66212 -2.29287 0.05102 0.13393 2.49493 3.11308 3.30681 3.48432 3.69142 4.09092 4.13564 4.25961 4.52930 4.81988 4.90788 5.06959 5.13855 5.25540 5.30077 5.36338 5.41251 5.51801 5.59685 5.64397 5.67186 5.71525 5.89583 5.97958 6.02153 6.22466 6.28579 6.31819 6.44160 6.59408 6.62747 6.63625 6.93925 7.00386 7.56642 8.62305 10.35262 10.75266 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.015479 B = 0.003221 C = 0.003153 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1808.465902 B = 8691.835855 C = 8878.432941 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C -0.124 4.124 3 C -0.079 4.079 4 C -0.182 4.182 5 C 0.513 3.487 6 O -0.679 6.679 7 O -0.686 6.686 8 C 0.548 3.452 9 O -0.537 6.537 10 N -0.623 5.623 11 C 0.077 3.923 12 C 0.153 3.847 13 C -0.046 4.046 14 C -0.080 4.080 15 C -0.067 4.067 16 C -0.113 4.113 17 C 0.369 3.631 18 F -0.022 7.022 19 F -0.235 7.235 20 F -0.227 7.227 21 F -0.188 7.188 22 F -0.126 7.126 23 C -0.103 4.103 24 H 0.047 0.953 25 H 0.053 0.947 26 H 0.049 0.951 27 H 0.055 0.945 28 H 0.072 0.928 29 H 0.073 0.927 30 H 0.048 0.952 31 H 0.084 0.916 32 H 0.066 0.934 33 H 0.066 0.934 34 H 0.079 0.921 35 H 0.098 0.902 36 H 0.114 0.886 37 H 0.171 0.829 38 H 0.176 0.824 39 H 0.177 0.823 40 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.526 11.439 12.417 16.891 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 -0.204 4.204 2 C -0.161 4.161 3 C -0.117 4.117 4 C -0.206 4.206 5 C 0.346 3.654 6 O -0.593 6.593 7 O -0.602 6.602 8 C 0.339 3.661 9 O -0.413 6.413 10 N -0.357 5.357 11 C -0.065 4.065 12 C 0.030 3.970 13 C -0.048 4.048 14 C -0.098 4.098 15 C -0.084 4.084 16 C -0.131 4.131 17 C 0.362 3.638 18 F -0.021 7.021 19 F -0.232 7.232 20 F -0.225 7.225 21 F -0.187 7.187 22 F -0.125 7.125 23 C -0.121 4.121 24 H 0.066 0.934 25 H 0.072 0.928 26 H 0.068 0.932 27 H 0.074 0.926 28 H 0.091 0.909 29 H 0.092 0.908 30 H 0.066 0.934 31 H 0.102 0.898 32 H 0.084 0.916 33 H 0.085 0.915 34 H 0.098 0.902 35 H 0.116 0.884 36 H 0.132 0.868 37 H 0.189 0.811 38 H 0.193 0.807 39 H 0.194 0.806 40 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -0.798 11.753 11.797 16.672 hybrid contribution 0.965 -0.211 1.644 1.918 sum 0.167 11.542 13.441 17.717 Atomic orbital electron populations 1.21745 0.96428 1.00923 1.01297 1.21505 0.94931 0.97060 1.02654 1.21122 0.92532 0.96595 1.01496 1.22920 0.98120 0.92631 1.06915 1.17617 0.78351 0.84608 0.84806 1.90699 1.65263 1.65960 1.37418 1.90676 1.54188 1.26466 1.88876 1.20740 0.79537 0.91946 0.73863 1.90537 1.57018 1.45392 1.48392 1.47971 1.17685 1.05178 1.64849 1.21910 0.94664 0.88987 1.00953 1.20416 1.01171 0.85827 0.89613 1.20850 0.92590 0.97088 0.94296 1.21986 0.95665 0.93308 0.98817 1.21487 0.98694 0.99443 0.88796 1.21839 0.88306 0.99270 1.03668 1.26787 0.75371 1.03870 0.57775 1.99965 1.16268 1.98813 1.87097 1.99927 1.68117 1.84339 1.70809 1.99926 1.86712 1.36490 1.99338 1.99916 1.30797 1.98793 1.89159 1.99954 1.95806 1.26200 1.90541 1.21804 1.04253 1.00984 0.85079 0.93350 0.92810 0.93171 0.92593 0.90944 0.90844 0.93377 0.89827 0.91582 0.91544 0.90199 0.88387 0.86756 0.81126 0.80724 0.80598 0.80724 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 285. 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 -2.23 9.91 37.16 0.37 -1.86 16 2 C -0.12 -2.35 5.82 -26.73 -0.16 -2.51 16 3 C -0.08 -1.63 4.15 -26.73 -0.11 -1.74 16 4 C -0.18 -4.17 1.94 -92.93 -0.18 -4.35 16 5 C 0.51 15.41 5.84 36.00 0.21 15.62 16 6 O -0.68 -23.04 17.64 -20.23 -0.36 -23.39 16 7 O -0.69 -22.44 17.98 -20.23 -0.36 -22.80 16 8 C 0.55 11.17 6.45 -10.98 -0.07 11.10 16 9 O -0.54 -11.54 15.53 5.56 0.09 -11.46 16 10 N -0.62 -9.78 2.86 -182.95 -0.52 -10.30 16 11 C 0.08 1.12 10.21 59.85 0.61 1.73 16 12 C 0.15 1.69 5.53 -5.19 -0.03 1.66 16 13 C -0.05 -0.42 5.46 -104.62 -0.57 -0.99 16 14 C -0.08 -0.61 9.70 -39.58 -0.38 -0.99 16 15 C -0.07 -0.37 10.05 -39.58 -0.40 -0.77 16 16 C -0.11 -0.87 8.62 -39.58 -0.34 -1.21 16 17 C 0.37 3.95 4.82 -39.58 -0.19 3.76 16 18 F -0.02 -0.38 16.66 2.25 0.04 -0.34 16 19 F -0.23 -3.69 15.32 2.25 0.03 -3.66 16 20 F -0.23 -3.82 15.30 2.25 0.03 -3.78 16 21 F -0.19 -3.07 15.31 2.25 0.03 -3.04 16 22 F -0.13 -1.91 15.32 2.25 0.03 -1.88 16 23 C -0.10 -0.96 8.28 -39.58 -0.33 -1.29 16 24 H 0.05 0.64 8.14 -51.93 -0.42 0.22 16 25 H 0.05 0.82 8.14 -51.93 -0.42 0.40 16 26 H 0.05 0.68 8.14 -51.93 -0.42 0.26 16 27 H 0.06 0.98 8.14 -51.93 -0.42 0.55 16 28 H 0.07 1.64 7.29 -51.93 -0.38 1.26 16 29 H 0.07 1.68 8.04 -51.93 -0.42 1.26 16 30 H 0.05 0.85 8.14 -51.93 -0.42 0.43 16 31 H 0.08 1.76 6.00 -51.93 -0.31 1.45 16 32 H 0.07 1.06 8.14 -51.93 -0.42 0.64 16 33 H 0.07 0.70 8.03 -51.93 -0.42 0.28 16 34 H 0.08 1.22 5.97 -51.93 -0.31 0.91 16 35 H 0.10 0.81 8.02 -51.93 -0.42 0.39 16 36 H 0.11 1.32 7.32 -51.93 -0.38 0.94 16 37 H 0.17 1.36 7.74 -52.49 -0.41 0.95 16 38 H 0.18 0.37 8.06 -52.49 -0.42 -0.05 16 39 H 0.18 1.21 7.40 -52.49 -0.39 0.82 16 40 H 0.18 1.54 7.40 -52.49 -0.39 1.15 16 LS Contribution 358.82 15.07 5.41 5.41 Total: -1.00 -41.32 358.82 -3.92 -45.23 By element: Atomic # 1 Polarization: 18.64 SS G_CDS: -6.77 Total: 11.87 kcal Atomic # 6 Polarization: 19.71 SS G_CDS: -1.57 Total: 18.15 kcal Atomic # 7 Polarization: -9.78 SS G_CDS: -0.52 Total: -10.30 kcal Atomic # 8 Polarization: -57.02 SS G_CDS: -0.63 Total: -57.65 kcal Atomic # 9 Polarization: -12.88 SS G_CDS: 0.18 Total: -12.70 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -41.32 -3.92 -45.23 kcal The number of atoms in the molecule is 40 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. REAL300005947779.mol2 41 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 272.010 kcal (2) G-P(sol) polarization free energy of solvation -41.318 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 230.692 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.917 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.235 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.775 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.63 seconds