Wall clock time and date at job start Mon Jan 13 2020 19:20:45 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 1.22275 * 1 3 3 O 1.22281 * 120.00556 * 2 1 4 4 C 1.47443 * 119.99786 * 179.72753 * 2 1 3 5 5 C 1.33944 * 124.72931 * 85.12707 * 4 2 1 6 6 C 1.47885 * 124.72883 * 0.02756 * 5 4 2 7 7 O 1.21498 * 120.00014 * 5.29912 * 6 5 4 8 8 N 1.34780 * 119.99854 * 185.30076 * 6 5 4 9 9 C 1.46494 * 119.99801 * 179.97438 * 8 6 5 10 10 C 1.50696 * 109.46895 * 179.97438 * 9 8 6 11 11 C 1.38213 * 120.00186 * 270.26861 * 10 9 8 12 12 C 1.38256 * 120.00305 * 179.97438 * 11 10 9 13 13 C 1.38215 * 119.99966 * 359.97438 * 12 11 10 14 14 C 1.38249 * 120.00016 * 359.97436 * 13 12 11 15 Xx 1.81005 * 120.00409 * 179.97438 * 14 13 12 16 15 F 9.17891 * 114.28277 * 201.58867 * 5 1 2 17 16 F 1.61006 * 89.99435 * 315.00156 * 15 14 13 18 17 F 1.60990 * 90.00386 * 134.99976 * 15 14 13 19 18 F 1.61001 * 89.99783 * 44.99945 * 15 14 13 20 19 F 1.60996 * 90.00038 * 225.00507 * 15 14 13 21 20 C 1.38216 * 120.00020 * 359.81740 * 14 13 12 22 21 C 1.51123 * 110.54202 * 179.97438 * 5 4 2 23 22 C 1.54533 * 104.90840 * 343.30701 * 22 5 4 24 23 C 1.51123 * 124.73232 * 264.83096 * 4 2 1 25 24 H 0.96999 * 119.99546 * 359.97438 * 8 6 5 26 25 H 1.09005 * 109.47381 * 299.99469 * 9 8 6 27 26 H 1.08999 * 109.47239 * 60.00017 * 9 8 6 28 27 H 1.08000 * 119.99829 * 359.97438 * 11 10 9 29 28 H 1.07998 * 120.00216 * 179.97438 * 12 11 10 30 29 H 1.07996 * 120.00203 * 179.97438 * 13 12 11 31 30 H 1.08006 * 119.99896 * 180.02562 * 21 14 13 32 31 H 1.09006 * 110.34534 * 102.16053 * 22 5 4 33 32 H 1.08999 * 110.35306 * 224.44293 * 22 5 4 34 33 H 1.08999 * 110.95323 * 143.42238 * 23 22 5 35 34 H 1.09001 * 110.94583 * 267.12758 * 23 22 5 36 35 H 1.09001 * 110.60696 * 315.60566 * 24 4 2 37 36 H 1.08995 * 110.00683 * 77.83102 * 24 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 1.2228 0.0000 0.0000 3 8 1.8343 1.0589 0.0000 4 6 1.9599 -1.2769 0.0061 5 6 2.2605 -1.9897 -1.0874 6 6 1.8996 -1.6054 -2.4691 7 8 1.3721 -0.5320 -2.6830 8 7 2.1560 -2.4459 -3.4911 9 6 1.7981 -2.0654 -4.8597 10 6 2.1884 -3.1708 -5.8067 11 6 3.4465 -3.1786 -6.3788 12 6 3.8049 -4.1930 -7.2472 13 6 2.9051 -5.1996 -7.5428 14 6 1.6470 -5.1924 -6.9698 15 9 -0.5843 -7.6791 -7.7049 16 9 0.8414 -6.3846 -8.9186 17 9 0.0952 -6.6359 -5.7964 18 9 1.6318 -7.6067 -7.1676 19 9 -0.6952 -5.4138 -7.5473 20 6 1.2902 -4.1807 -6.0983 21 6 3.0208 -3.2408 -0.7124 22 6 3.5178 -2.9871 0.7286 23 6 2.4873 -1.9607 1.2462 24 1 2.5775 -3.3027 -3.3203 25 1 0.7228 -1.8971 -4.9207 26 1 2.3250 -1.1510 -5.1322 27 1 4.1498 -2.3922 -6.1474 28 1 4.7878 -4.1988 -7.6945 29 1 3.1848 -5.9918 -8.2215 30 1 0.3075 -4.1753 -5.6503 31 1 2.3605 -4.1077 -0.7386 32 1 3.8661 -3.3865 -1.3850 33 1 3.4886 -3.9035 1.3180 34 1 4.5204 -2.5594 0.7254 35 1 2.9697 -1.2397 1.9062 36 1 1.6748 -2.4678 1.7666 RHF calculation, no. of doubly occupied orbitals= 64 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721141.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 19:20:45 Heat of formation + Delta-G solvation = 205.398874 kcal Electronic energy + Delta-G solvation = -31143.463882 eV Core-core repulsion = 25600.777128 eV Total energy + Delta-G solvation = -5542.686755 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 42.99 seconds Orbital eigenvalues (eV) -44.36424 -44.21045 -44.17450 -44.06724 -43.51389 -41.54928 -40.89956 -39.56151 -38.18520 -36.29964 -34.91648 -33.14504 -32.43822 -30.46669 -29.64622 -27.51584 -24.04754 -23.67828 -22.64784 -22.54129 -21.24245 -19.65502 -18.21899 -17.75250 -17.34575 -17.23020 -16.67131 -16.13722 -15.81560 -15.69271 -15.58226 -15.37178 -15.21658 -15.17763 -14.95664 -14.78413 -14.62112 -14.22037 -14.16230 -14.13480 -14.04430 -13.98883 -13.87598 -13.85254 -13.71993 -13.59654 -13.59393 -13.52598 -13.29696 -12.84736 -12.69287 -12.28675 -12.04399 -11.98611 -11.91221 -11.37224 -11.20698 -10.77745 -10.62582 -10.53821 -10.35491 -10.31558 -9.78865 -9.67576 -5.23498 -4.77979 -3.10656 -0.71431 -0.55715 0.33672 1.75386 2.21970 2.29555 2.65162 2.89329 2.90928 3.29922 3.44095 3.57042 3.63373 3.76885 3.82099 4.08082 4.17577 4.19681 4.22712 4.34761 4.55461 4.59549 4.72562 4.74714 4.83616 4.87869 4.93726 4.98893 5.11431 5.17535 5.24591 5.29937 5.38167 5.58668 6.49843 7.23013 7.90305 8.21887 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.016502 B = 0.002849 C = 0.002817 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1696.364127 B = 9825.337579 C = 9937.299176 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.519 3.481 3 O -0.732 6.732 4 C -0.118 4.118 5 C -0.207 4.207 6 C 0.557 3.443 7 O -0.576 6.576 8 N -0.705 5.705 9 C 0.155 3.845 10 C -0.039 4.039 11 C -0.056 4.056 12 C -0.022 4.022 13 C -0.096 4.096 14 C 0.324 3.676 15 F -0.219 7.219 16 F -0.158 7.158 17 F -0.163 7.163 18 F -0.149 7.149 19 F -0.173 7.173 20 C -0.107 4.107 21 C -0.068 4.068 22 C -0.103 4.103 23 C -0.092 4.092 24 H 0.420 0.580 25 H 0.068 0.932 26 H 0.110 0.890 27 H 0.206 0.794 28 H 0.237 0.763 29 H 0.194 0.806 30 H 0.162 0.838 31 H 0.099 0.901 32 H 0.112 0.888 33 H 0.115 0.885 34 H 0.085 0.915 35 H 0.068 0.932 36 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.666 -16.437 -16.934 30.090 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 -0.652 6.652 2 C 0.359 3.641 3 O -0.650 6.650 4 C -0.122 4.122 5 C -0.210 4.210 6 C 0.346 3.654 7 O -0.455 6.455 8 N -0.360 5.360 9 C 0.033 3.967 10 C -0.040 4.040 11 C -0.073 4.073 12 C -0.038 4.038 13 C -0.113 4.113 14 C 0.320 3.680 15 F -0.219 7.219 16 F -0.157 7.157 17 F -0.162 7.162 18 F -0.147 7.147 19 F -0.172 7.172 20 C -0.126 4.126 21 C -0.105 4.105 22 C -0.140 4.140 23 C -0.129 4.129 24 H 0.259 0.741 25 H 0.087 0.913 26 H 0.127 0.873 27 H 0.223 0.777 28 H 0.253 0.747 29 H 0.211 0.789 30 H 0.179 0.821 31 H 0.117 0.883 32 H 0.130 0.870 33 H 0.133 0.867 34 H 0.104 0.896 35 H 0.087 0.913 36 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 18.104 -15.299 -17.091 29.222 hybrid contribution -2.058 -0.892 0.065 2.244 sum 16.047 -16.191 -17.026 28.452 Atomic orbital electron populations 1.90672 1.19737 1.91418 1.63365 1.17233 0.85623 0.86908 0.74366 1.90659 1.74465 1.36448 1.63459 1.24548 0.93118 0.95556 0.99005 1.22451 1.06952 1.00889 0.90744 1.18505 0.77539 0.83495 0.85878 1.90870 1.43769 1.25606 1.85289 1.45521 1.63891 1.21497 1.05100 1.20343 1.02168 0.95297 0.78915 1.19749 0.92953 0.92039 0.99213 1.22316 0.94037 0.99328 0.91668 1.22173 0.99002 0.87250 0.95411 1.22425 0.85312 1.02497 1.01089 1.27630 0.70059 0.66765 1.03570 1.99999 1.72070 1.79930 1.69884 1.99918 1.61258 1.98191 1.56334 1.99923 1.87422 1.82153 1.46686 1.99919 1.39903 1.84772 1.90147 1.99921 1.74596 1.57433 1.85229 1.21664 1.04373 0.89703 0.96812 1.21271 0.99241 0.92247 0.97741 1.22417 0.97592 0.98650 0.95382 1.21383 0.99737 0.98120 0.93679 0.74148 0.91349 0.87253 0.77673 0.74682 0.78947 0.82117 0.88298 0.86998 0.86713 0.89613 0.91331 0.89389 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 921. 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 -0.73 -57.99 18.00 17.86 0.32 -57.67 16 2 C 0.52 37.12 6.04 70.25 0.42 37.55 16 3 O -0.73 -57.27 18.01 17.84 0.32 -56.95 16 4 C -0.12 -6.13 6.00 -18.28 -0.11 -6.24 16 5 C -0.21 -8.27 6.17 -18.15 -0.11 -8.39 16 6 C 0.56 22.40 7.81 86.80 0.68 23.08 16 7 O -0.58 -31.76 15.27 -3.71 -0.06 -31.82 16 8 N -0.70 -15.82 5.54 -469.73 -2.60 -18.42 16 9 C 0.16 2.60 5.80 85.63 0.50 3.10 16 10 C -0.04 -0.28 5.25 -19.87 -0.10 -0.38 16 11 C -0.06 0.13 9.70 22.27 0.22 0.35 16 12 C -0.02 0.13 10.05 22.27 0.22 0.35 16 13 C -0.10 -0.31 8.62 22.27 0.19 -0.12 16 14 C 0.32 4.54 4.82 22.27 0.11 4.65 16 15 F -0.22 -8.73 16.67 44.97 0.75 -7.98 16 16 F -0.16 -4.42 15.31 44.97 0.69 -3.73 16 17 F -0.16 -5.23 15.31 44.97 0.69 -4.54 16 18 F -0.15 -4.06 15.33 44.97 0.69 -3.37 16 19 F -0.17 -5.65 15.30 44.97 0.69 -4.96 16 20 C -0.11 -1.36 8.28 22.27 0.18 -1.17 16 21 C -0.07 -1.54 5.98 30.50 0.18 -1.36 16 22 C -0.10 -2.34 7.14 31.58 0.23 -2.11 16 23 C -0.09 -3.41 6.73 30.45 0.20 -3.21 16 24 H 0.42 5.79 7.64 -92.71 -0.71 5.08 16 25 H 0.07 1.50 8.09 -2.38 -0.02 1.48 16 26 H 0.11 1.68 8.09 -2.39 -0.02 1.66 16 27 H 0.21 -1.64 8.06 -2.91 -0.02 -1.66 16 28 H 0.24 -3.64 8.06 -2.91 -0.02 -3.66 16 29 H 0.19 0.27 7.40 -2.91 -0.02 0.25 16 30 H 0.16 2.76 7.40 -2.91 -0.02 2.74 16 31 H 0.10 1.81 8.14 -2.38 -0.02 1.80 16 32 H 0.11 1.56 8.02 -2.39 -0.02 1.54 16 33 H 0.11 1.73 8.14 -2.39 -0.02 1.72 16 34 H 0.09 1.73 8.14 -2.39 -0.02 1.71 16 35 H 0.07 2.61 8.14 -2.39 -0.02 2.59 16 36 H 0.09 3.07 8.14 -2.39 -0.02 3.05 16 Total: -1.00 -128.40 336.57 3.34 -125.06 By element: Atomic # 1 Polarization: 19.23 SS G_CDS: -0.95 Total: 18.28 kcal Atomic # 6 Polarization: 43.29 SS G_CDS: 2.81 Total: 46.09 kcal Atomic # 7 Polarization: -15.82 SS G_CDS: -2.60 Total: -18.42 kcal Atomic # 8 Polarization: -147.02 SS G_CDS: 0.59 Total: -146.43 kcal Atomic # 9 Polarization: -28.09 SS G_CDS: 3.50 Total: -24.58 kcal Total: -128.40 3.34 -125.06 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. REAL300000721141.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 330.460 kcal (2) G-P(sol) polarization free energy of solvation -128.405 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.055 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.344 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.061 kcal (6) G-S(sol) free energy of system = (1) + (5) 205.399 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 42.99 seconds