Wall clock time and date at job start Mon Jan 13 2020 19:21:28 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 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. 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 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 19:21:28 Heat of formation + Delta-G solvation = 253.233420 kcal Electronic energy + Delta-G solvation = -31141.389621 eV Core-core repulsion = 25600.777128 eV Total energy + Delta-G solvation = -5540.612493 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 10.98 seconds Orbital eigenvalues (eV) -43.48177 -43.43763 -42.78410 -42.57123 -42.54687 -40.80401 -39.41349 -37.62301 -36.10223 -35.09291 -32.30370 -32.11029 -31.89180 -29.03691 -28.19658 -26.56774 -23.57260 -22.48739 -21.60608 -20.90605 -19.62971 -18.24605 -17.56419 -16.71241 -15.93172 -15.64224 -15.32112 -15.29880 -14.49506 -14.48191 -14.42830 -14.29360 -14.16848 -13.86480 -13.71912 -13.32954 -13.29638 -13.10316 -13.08538 -12.96230 -12.92345 -12.70970 -12.46231 -12.44226 -12.39342 -12.33001 -12.26093 -12.20899 -12.07291 -12.04931 -11.38471 -11.12570 -11.03817 -10.82150 -10.77245 -10.33132 -10.25256 -10.00004 -9.27425 -8.98769 -8.12719 -7.59157 -7.47399 -7.23681 -4.13285 -3.79098 -2.45071 -0.18560 -0.08076 2.13450 2.28217 3.22557 3.39090 3.54965 3.82617 3.90878 3.91906 3.99403 4.34199 4.71154 4.83395 4.85681 5.01097 5.05350 5.11897 5.25008 5.29384 5.40327 5.49327 5.58218 5.61714 5.90398 5.95523 6.04431 6.18623 6.30640 6.40526 6.48196 6.50350 7.10911 7.33505 7.79075 8.75360 10.52401 10.90751 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 -0.678 6.678 2 C 0.537 3.463 3 O -0.680 6.680 4 C -0.042 4.042 5 C -0.242 4.242 6 C 0.572 3.428 7 O -0.503 6.503 8 N -0.741 5.741 9 C 0.161 3.839 10 C -0.046 4.046 11 C -0.083 4.083 12 C -0.067 4.067 13 C -0.107 4.107 14 C 0.368 3.632 15 F -0.013 7.013 16 F -0.234 7.234 17 F -0.223 7.223 18 F -0.192 7.192 19 F -0.119 7.119 20 C -0.097 4.097 21 C -0.075 4.075 22 C -0.121 4.121 23 C -0.097 4.097 24 H 0.398 0.602 25 H 0.089 0.911 26 H 0.096 0.904 27 H 0.168 0.832 28 H 0.177 0.823 29 H 0.178 0.822 30 H 0.180 0.820 31 H 0.068 0.932 32 H 0.062 0.938 33 H 0.071 0.929 34 H 0.070 0.930 35 H 0.080 0.920 36 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.001 -14.280 -15.591 24.311 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 -0.594 6.594 2 C 0.372 3.628 3 O -0.596 6.596 4 C -0.046 4.046 5 C -0.246 4.246 6 C 0.361 3.639 7 O -0.376 6.376 8 N -0.398 5.398 9 C 0.038 3.962 10 C -0.047 4.047 11 C -0.101 4.101 12 C -0.085 4.085 13 C -0.125 4.125 14 C 0.361 3.639 15 F -0.013 7.013 16 F -0.231 7.231 17 F -0.220 7.220 18 F -0.190 7.190 19 F -0.118 7.118 20 C -0.115 4.115 21 C -0.112 4.112 22 C -0.158 4.158 23 C -0.134 4.134 24 H 0.232 0.768 25 H 0.108 0.892 26 H 0.114 0.886 27 H 0.185 0.815 28 H 0.194 0.806 29 H 0.196 0.804 30 H 0.197 0.803 31 H 0.086 0.914 32 H 0.080 0.920 33 H 0.090 0.910 34 H 0.089 0.911 35 H 0.099 0.901 36 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges 11.392 -13.081 -15.728 23.415 hybrid contribution -0.591 -1.949 -0.320 2.062 sum 10.801 -15.030 -16.048 24.496 Atomic orbital electron populations 1.90766 1.16836 1.89767 1.62007 1.16346 0.85941 0.84110 0.76449 1.90759 1.74030 1.32517 1.62281 1.25460 0.88360 0.97120 0.93692 1.21563 1.11080 1.00045 0.91864 1.18167 0.77922 0.83587 0.84201 1.90889 1.40504 1.22156 1.84074 1.45891 1.66479 1.22249 1.05164 1.20224 1.02866 0.93053 0.80047 1.20192 0.91889 0.93956 0.98651 1.21846 0.95797 0.98794 0.93656 1.21442 0.98714 0.90612 0.97709 1.21868 0.87311 1.01536 1.01762 1.26620 0.71830 0.65100 1.00356 1.99967 1.14894 1.94423 1.92014 1.99926 1.68044 1.86686 1.68493 1.99926 1.91251 1.85545 1.45322 1.99916 1.31984 1.93387 1.93742 1.99955 1.93865 1.99526 1.18418 1.21844 1.04589 0.89167 0.95920 1.21052 0.98053 0.95573 0.96549 1.22372 0.98960 0.98798 0.95687 1.21330 0.98222 0.97352 0.96484 0.76760 0.89244 0.88561 0.81455 0.80582 0.80443 0.80275 0.91359 0.91951 0.90993 0.91143 0.90131 0.89761 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 189. 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 -0.68 -25.22 18.00 -20.52 -0.37 -25.59 16 2 C 0.54 18.22 6.04 34.48 0.21 18.43 16 3 O -0.68 -25.15 18.01 -20.53 -0.37 -25.52 16 4 C -0.04 -1.08 6.00 -102.18 -0.61 -1.69 16 5 C -0.24 -5.12 6.17 -101.98 -0.63 -5.74 16 6 C 0.57 11.86 7.81 -12.31 -0.10 11.76 16 7 O -0.50 -13.42 15.27 5.37 0.08 -13.34 16 8 N -0.74 -9.71 5.54 -62.43 -0.35 -10.05 16 9 C 0.16 1.59 5.80 -5.20 -0.03 1.56 16 10 C -0.05 -0.28 5.25 -104.62 -0.55 -0.83 16 11 C -0.08 -0.25 9.70 -39.58 -0.38 -0.63 16 12 C -0.07 -0.13 10.05 -39.58 -0.40 -0.53 16 13 C -0.11 -0.54 8.62 -39.59 -0.34 -0.88 16 14 C 0.37 3.23 4.82 -39.59 -0.19 3.04 16 15 F -0.01 -0.22 16.67 2.25 0.04 -0.18 16 16 F -0.23 -3.41 15.31 2.25 0.03 -3.37 16 17 F -0.22 -3.55 15.31 2.25 0.03 -3.51 16 18 F -0.19 -2.82 15.33 2.25 0.03 -2.79 16 19 F -0.12 -1.75 15.30 2.25 0.03 -1.71 16 20 C -0.10 -0.75 8.28 -39.58 -0.33 -1.08 16 21 C -0.07 -1.10 5.98 -26.87 -0.16 -1.26 16 22 C -0.12 -1.73 7.14 -25.21 -0.18 -1.91 16 23 C -0.10 -1.87 6.73 -26.96 -0.18 -2.05 16 24 H 0.40 3.99 7.64 -40.82 -0.31 3.67 16 25 H 0.09 0.99 8.09 -51.93 -0.42 0.57 16 26 H 0.10 0.90 8.09 -51.93 -0.42 0.48 16 27 H 0.17 0.18 8.06 -52.49 -0.42 -0.24 16 28 H 0.18 -0.28 8.06 -52.49 -0.42 -0.71 16 29 H 0.18 0.80 7.40 -52.49 -0.39 0.41 16 30 H 0.18 1.54 7.40 -52.48 -0.39 1.15 16 31 H 0.07 0.89 8.14 -51.93 -0.42 0.47 16 32 H 0.06 0.72 8.02 -51.93 -0.42 0.31 16 33 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 34 H 0.07 0.94 8.14 -51.93 -0.42 0.51 16 35 H 0.08 1.54 8.14 -51.93 -0.42 1.11 16 36 H 0.08 1.52 8.14 -51.93 -0.42 1.10 16 LS Contribution 336.57 15.07 5.07 5.07 Total: -1.00 -48.64 336.57 -4.93 -53.57 By element: Atomic # 1 Polarization: 14.55 SS G_CDS: -5.30 Total: 9.25 kcal Atomic # 6 Polarization: 22.05 SS G_CDS: -3.87 Total: 18.18 kcal Atomic # 7 Polarization: -9.71 SS G_CDS: -0.35 Total: -10.05 kcal Atomic # 8 Polarization: -63.79 SS G_CDS: -0.66 Total: -64.45 kcal Atomic # 9 Polarization: -11.74 SS G_CDS: 0.18 Total: -11.57 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -48.64 -4.93 -53.57 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 306.806 kcal (2) G-P(sol) polarization free energy of solvation -48.640 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.166 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.933 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.573 kcal (6) G-S(sol) free energy of system = (1) + (5) 253.233 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.98 seconds