Wall clock time and date at job start Mon Jan 13 2020 19:48:20 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 * 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 N 1.46496 * 1 3 3 C 1.46500 * 119.99828 * 2 1 4 4 C 1.50702 * 109.46857 * 90.00616 * 3 2 1 5 5 C 1.38216 * 119.99619 * 270.27389 * 4 3 2 6 6 C 1.38260 * 120.00133 * 179.97438 * 5 4 3 7 7 C 1.38215 * 119.99583 * 359.97438 * 6 5 4 8 8 C 1.38250 * 120.00468 * 359.97375 * 7 6 5 9 Xx 1.81002 * 120.00360 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.06015 * 81.65018 * 2 1 3 11 10 F 1.60995 * 89.99736 * 315.00235 * 9 8 7 12 11 F 1.61002 * 89.99927 * 134.99961 * 9 8 7 13 12 F 1.61008 * 89.99670 * 45.00185 * 9 8 7 14 13 F 1.61000 * 89.99993 * 224.99931 * 9 8 7 15 14 C 1.38218 * 119.99987 * 359.81655 * 8 7 6 16 15 C 1.34785 * 120.00297 * 180.02562 * 2 1 3 17 16 O 1.21277 * 119.99712 * 184.31488 * 16 2 1 18 17 C 1.50698 * 119.99718 * 4.31358 * 16 2 1 19 18 C 1.53004 * 115.54781 * 67.51135 * 18 16 2 20 19 C 1.52997 * 117.49712 * 213.21527 * 18 16 2 21 20 C 1.52998 * 117.50009 * 281.84276 * 18 16 2 22 21 H 1.08999 * 117.49906 * 145.02440 * 21 18 16 23 22 C 1.50700 * 117.51884 * 359.97438 * 21 18 16 24 23 O 1.21917 * 120.00242 * 239.98106 * 23 21 18 25 24 O 1.21921 * 119.99407 * 59.98545 * 23 21 18 26 25 H 1.09003 * 109.47112 * 84.79846 * 1 2 3 27 26 H 1.09002 * 109.46816 * 204.79443 * 1 2 3 28 27 H 1.08998 * 109.47263 * 324.79091 * 1 2 3 29 28 H 1.09003 * 109.47550 * 209.99874 * 3 2 1 30 29 H 1.08995 * 109.47741 * 330.00622 * 3 2 1 31 30 H 1.08005 * 120.00010 * 359.97438 * 5 4 3 32 31 H 1.07999 * 120.00058 * 179.97438 * 6 5 4 33 32 H 1.08006 * 119.99739 * 179.97438 * 7 6 5 34 33 H 1.07997 * 120.00045 * 179.97438 * 15 8 7 35 34 H 1.09001 * 109.47355 * 55.03382 * 19 18 16 36 35 H 1.09000 * 109.46836 * 175.03320 * 19 18 16 37 36 H 1.08996 * 109.47086 * 295.02945 * 19 18 16 38 37 H 1.09004 * 117.49576 * 214.97921 * 20 18 16 39 38 H 1.08991 * 117.50023 * 0.02562 * 20 18 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 7 1.4650 0.0000 0.0000 3 6 2.1974 1.2687 0.0000 4 6 2.4487 1.7037 1.4209 5 6 1.5245 2.4969 2.0744 6 6 1.7547 2.8955 3.3781 7 6 2.9087 2.5003 4.0280 8 6 3.8326 1.7060 3.3747 9 9 6.6899 0.7312 4.9817 10 9 5.5471 2.6883 4.7760 11 9 5.1412 -0.3103 3.6752 12 9 4.4821 0.8248 5.5357 13 9 6.2062 1.5533 2.9155 14 6 3.6005 1.3039 2.0729 15 6 2.1389 -1.1672 -0.0005 16 8 3.3491 -1.1686 0.0785 17 6 1.3887 -2.4704 -0.0993 18 6 0.6866 -2.7281 -1.4341 19 6 1.9704 -3.6781 0.6382 20 6 0.7096 -2.9925 1.1685 21 1 -0.2371 -3.5199 1.0515 22 6 0.8423 -2.1647 2.4208 23 8 1.3688 -2.6397 3.4125 24 8 0.4231 -1.0200 2.4421 25 1 -0.3633 0.0932 -1.0235 26 1 -0.3633 -0.9330 0.4310 27 1 -0.3634 0.8396 0.5925 28 1 3.1499 1.1385 -0.5138 29 1 1.6084 2.0285 -0.5137 30 1 0.6226 2.8053 1.5666 31 1 1.0327 3.5157 3.8886 32 1 3.0887 2.8120 5.0463 33 1 4.3224 0.6838 1.5624 34 1 1.4096 -2.6496 -2.2460 35 1 0.2528 -3.7281 -1.4293 36 1 -0.1028 -1.9904 -1.5778 37 1 1.8531 -4.6566 0.1724 38 1 2.8956 -3.5300 1.1951 RHF calculation, no. of doubly occupied orbitals= 65 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300005947785.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 19:48:20 Heat of formation + Delta-G solvation = 268.768693 kcal Electronic energy + Delta-G solvation = -34437.415725 eV Core-core repulsion = 28870.165414 eV Total energy + Delta-G solvation = -5567.250312 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 34.75 seconds Orbital eigenvalues (eV) -42.63895 -42.38161 -42.33162 -42.15123 -41.84664 -40.43998 -39.53131 -37.35677 -35.57238 -35.16839 -32.42065 -32.08739 -31.28876 -28.49620 -27.35395 -25.97802 -23.07809 -22.80542 -22.55247 -21.10193 -18.55090 -17.81677 -17.21158 -16.17346 -15.96671 -15.62107 -15.34155 -14.89449 -14.27386 -14.19754 -13.70465 -13.63098 -13.38858 -13.25009 -13.24427 -12.98349 -12.91198 -12.62366 -12.59205 -12.48955 -12.36436 -12.32782 -12.30595 -12.16746 -12.08096 -12.06037 -12.01106 -11.97185 -11.86272 -11.73399 -11.70338 -11.51423 -11.20819 -10.54698 -10.12761 -9.78923 -9.62754 -9.57152 -9.53422 -9.42648 -8.98743 -8.40273 -7.62008 -7.55531 -7.15961 -3.44184 -2.95505 -1.86480 0.50781 0.64861 2.87568 3.11446 3.48988 3.94891 4.11754 4.37286 4.42563 4.58511 4.64901 4.82743 5.00543 5.10093 5.23351 5.35040 5.42458 5.46706 5.48056 5.63112 5.66025 5.70967 5.76226 5.87988 5.91832 5.99726 6.07213 6.09006 6.14740 6.32778 6.50288 6.61032 6.67903 6.90510 6.97814 7.71112 8.62852 10.46217 10.87615 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.013815 B = 0.005163 C = 0.004741 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2026.231466 B = 5422.287161 C = 5904.361640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.095 3.905 2 N -0.592 5.592 3 C 0.158 3.842 4 C -0.039 4.039 5 C -0.077 4.077 6 C -0.064 4.064 7 C -0.109 4.109 8 C 0.371 3.629 9 F -0.165 7.165 10 F -0.201 7.201 11 F -0.108 7.108 12 F -0.156 7.156 13 F -0.184 7.184 14 C -0.085 4.085 15 C 0.573 3.427 16 O -0.547 6.547 17 C -0.160 4.160 18 C -0.103 4.103 19 C -0.133 4.133 20 C -0.181 4.181 21 H 0.101 0.899 22 C 0.514 3.486 23 O -0.681 6.681 24 O -0.682 6.682 25 H 0.036 0.964 26 H 0.101 0.899 27 H 0.062 0.938 28 H 0.098 0.902 29 H 0.104 0.896 30 H 0.160 0.840 31 H 0.173 0.827 32 H 0.175 0.825 33 H 0.178 0.822 34 H 0.056 0.944 35 H 0.062 0.938 36 H 0.062 0.938 37 H 0.090 0.910 38 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.679 11.371 -10.293 16.729 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 -0.047 4.047 2 N -0.323 5.323 3 C 0.035 3.965 4 C -0.040 4.040 5 C -0.096 4.096 6 C -0.081 4.081 7 C -0.127 4.127 8 C 0.365 3.635 9 F -0.165 7.165 10 F -0.199 7.199 11 F -0.107 7.107 12 F -0.154 7.154 13 F -0.183 7.183 14 C -0.103 4.103 15 C 0.362 3.638 16 O -0.425 6.425 17 C -0.163 4.163 18 C -0.161 4.161 19 C -0.171 4.171 20 C -0.202 4.202 21 H 0.119 0.881 22 C 0.348 3.652 23 O -0.595 6.595 24 O -0.598 6.598 25 H 0.054 0.946 26 H 0.120 0.880 27 H 0.081 0.919 28 H 0.117 0.883 29 H 0.122 0.878 30 H 0.178 0.822 31 H 0.190 0.810 32 H 0.192 0.808 33 H 0.196 0.804 34 H 0.075 0.925 35 H 0.081 0.919 36 H 0.081 0.919 37 H 0.109 0.891 38 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -6.041 11.586 -9.944 16.420 hybrid contribution 1.056 -0.925 0.614 1.532 sum -4.984 10.661 -9.330 15.019 Atomic orbital electron populations 1.21878 0.78170 1.06184 0.98516 1.47496 1.07698 1.03839 1.73281 1.20388 0.99616 0.87099 0.89395 1.20493 0.89250 0.95934 0.98361 1.21558 0.98585 0.94880 0.94542 1.21260 0.92652 1.00018 0.94206 1.21696 0.89651 0.97058 1.04260 1.26809 0.54571 0.99458 0.82627 1.99999 1.97500 1.81930 1.37043 1.99915 1.91405 1.56261 1.72315 1.99927 1.98977 1.65562 1.46224 1.99919 1.78804 1.91331 1.45366 1.99918 1.94664 1.97997 1.25685 1.21722 0.98836 0.99895 0.89874 1.19557 0.86682 0.84178 0.73368 1.90610 1.14509 1.87261 1.50098 1.21222 1.05859 0.93485 0.95737 1.21255 0.99375 1.01840 0.93592 1.22845 0.99349 0.93636 1.01246 1.24284 0.96308 1.02619 0.96986 0.88088 1.17490 0.78728 0.84923 0.84091 1.90698 1.54023 1.77538 1.37266 1.90562 1.60206 1.22034 1.86989 0.94606 0.88021 0.91875 0.88341 0.87824 0.82235 0.80952 0.80828 0.80446 0.92527 0.91888 0.91912 0.89124 0.88384 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 656. 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 0.09 1.36 7.63 59.84 0.46 1.82 16 2 N -0.59 -9.69 2.48 -182.96 -0.45 -10.14 16 3 C 0.16 1.98 5.52 -5.19 -0.03 1.95 16 4 C -0.04 -0.53 5.46 -104.62 -0.57 -1.11 16 5 C -0.08 -0.81 9.70 -39.58 -0.38 -1.20 16 6 C -0.06 -0.64 10.05 -39.58 -0.40 -1.04 16 7 C -0.11 -1.50 8.62 -39.59 -0.34 -1.85 16 8 C 0.37 6.77 4.82 -39.58 -0.19 6.58 16 9 F -0.16 -4.29 16.66 2.25 0.04 -4.25 16 10 F -0.20 -4.33 15.31 2.25 0.03 -4.29 16 11 F -0.11 -2.88 15.31 2.25 0.03 -2.84 16 12 F -0.16 -3.77 15.32 2.25 0.03 -3.74 16 13 F -0.18 -4.20 15.31 2.25 0.03 -4.17 16 14 C -0.09 -1.49 8.16 -39.58 -0.32 -1.81 16 15 C 0.57 11.72 5.74 -10.98 -0.06 11.66 16 16 O -0.55 -12.68 15.62 5.56 0.09 -12.60 16 17 C -0.16 -3.11 1.37 -155.66 -0.21 -3.32 16 18 C -0.10 -1.46 9.50 37.16 0.35 -1.10 16 19 C -0.13 -2.86 9.42 -26.73 -0.25 -3.11 16 20 C -0.18 -4.17 4.92 -91.77 -0.45 -4.62 16 21 H 0.10 2.08 8.14 -51.93 -0.42 1.65 16 22 C 0.51 15.21 6.84 36.01 0.25 15.46 16 23 O -0.68 -23.74 17.96 -20.22 -0.36 -24.10 16 24 O -0.68 -19.52 14.08 -20.23 -0.28 -19.80 16 25 H 0.04 0.38 7.69 -51.93 -0.40 -0.01 16 26 H 0.10 1.82 4.36 -51.93 -0.23 1.60 16 27 H 0.06 0.82 8.11 -51.93 -0.42 0.39 16 28 H 0.10 1.24 7.43 -51.93 -0.39 0.85 16 29 H 0.10 0.78 8.02 -51.93 -0.42 0.36 16 30 H 0.16 1.06 8.06 -52.48 -0.42 0.64 16 31 H 0.17 0.96 8.06 -52.49 -0.42 0.54 16 32 H 0.17 2.15 7.40 -52.48 -0.39 1.77 16 33 H 0.18 3.47 6.76 -52.49 -0.35 3.12 16 34 H 0.06 0.74 8.14 -51.93 -0.42 0.32 16 35 H 0.06 0.80 8.09 -51.93 -0.42 0.38 16 36 H 0.06 0.77 6.46 -51.93 -0.34 0.44 16 37 H 0.09 1.60 8.14 -51.93 -0.42 1.18 16 38 H 0.10 2.44 8.03 -51.93 -0.42 2.02 16 LS Contribution 338.71 15.07 5.10 5.10 Total: -1.00 -43.52 338.71 -3.78 -47.30 By element: Atomic # 1 Polarization: 21.12 SS G_CDS: -5.88 Total: 15.24 kcal Atomic # 6 Polarization: 20.46 SS G_CDS: -2.16 Total: 18.30 kcal Atomic # 7 Polarization: -9.69 SS G_CDS: -0.45 Total: -10.14 kcal Atomic # 8 Polarization: -55.94 SS G_CDS: -0.56 Total: -56.50 kcal Atomic # 9 Polarization: -19.47 SS G_CDS: 0.18 Total: -19.29 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -43.52 -3.78 -47.30 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. REAL300005947785.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 316.068 kcal (2) G-P(sol) polarization free energy of solvation -43.523 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 272.545 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.776 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.299 kcal (6) G-S(sol) free energy of system = (1) + (5) 268.769 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.76 seconds