Wall clock time and date at job start Mon Jan 13 2020 18:06:46 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 1.21575 * 1 3 3 N 1.34770 * 120.00295 * 2 1 4 4 C 1.46501 * 119.99830 * 359.97438 * 3 2 1 5 5 C 1.50702 * 109.46884 * 180.02562 * 4 3 2 6 6 C 1.38310 * 119.88486 * 269.72593 * 5 4 3 7 7 C 1.38034 * 120.11443 * 179.72508 * 6 5 4 8 8 C 1.39291 * 119.88621 * 0.57215 * 7 6 5 9 9 C 1.48476 * 120.11803 * 179.72628 * 8 7 6 10 10 N 1.32852 * 126.65687 * 179.66771 * 9 8 7 11 11 N 1.28928 * 107.54842 * 179.87138 * 10 9 8 12 12 N 1.28728 * 109.10981 * 0.39968 * 11 10 9 13 13 N 1.28925 * 109.11154 * 359.74595 * 12 11 10 14 14 C 1.39295 * 119.76434 * 359.70312 * 8 7 6 15 15 C 1.38037 * 119.88142 * 0.02562 * 14 8 7 16 16 C 1.47714 * 119.99475 * 179.97438 * 2 1 3 17 17 C 1.39288 * 120.10715 * 180.02562 * 16 2 1 18 18 C 1.39140 * 119.75855 * 179.97438 * 17 16 2 19 Xx 1.57007 * 120.01345 * 180.02562 * 18 17 16 20 19 O 1.41992 * 119.99864 * 0.02562 * 19 18 17 21 20 O 1.42003 * 119.99892 * 179.72452 * 19 18 17 22 21 C 1.39622 * 119.97329 * 0.28081 * 18 17 16 23 22 C 1.37893 * 120.21281 * 359.44084 * 22 18 17 24 23 C 1.38481 * 120.24482 * 0.55726 * 23 22 18 25 24 F 1.35104 * 119.98725 * 179.69709 * 24 23 22 26 25 H 0.96994 * 119.99949 * 179.97438 * 3 2 1 27 26 H 1.08997 * 109.47452 * 300.00297 * 4 3 2 28 27 H 1.08998 * 109.47441 * 60.00590 * 4 3 2 29 28 H 1.08000 * 119.94352 * 0.02562 * 6 5 4 30 29 H 1.08007 * 120.05530 * 180.27996 * 7 6 5 31 30 H 1.07995 * 120.05641 * 179.97438 * 14 8 7 32 31 H 1.07998 * 119.94220 * 179.97438 * 15 14 8 33 32 H 1.08005 * 120.11878 * 0.02562 * 17 16 2 34 33 H 0.96708 * 113.99986 * 180.02562 * 20 19 18 35 34 H 0.96693 * 113.99980 * 180.02562 * 21 19 18 36 35 H 1.08005 * 119.89036 * 179.69962 * 22 18 17 37 36 H 1.08002 * 119.87495 * 180.25531 * 23 22 18 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1671 0.0000 4 6 1.1572 2.4359 -0.0006 5 6 2.1366 3.5813 -0.0011 6 6 2.5801 4.1093 1.1979 7 6 3.4814 5.1547 1.2030 8 6 3.9353 5.6857 -0.0021 9 6 4.9002 6.8142 -0.0027 10 7 5.4200 7.4128 -1.0687 11 7 6.2078 8.3422 -0.6471 12 7 6.2078 8.3429 0.6402 13 7 5.4157 7.4176 1.0628 14 6 3.4810 5.1539 -1.2068 15 6 2.5839 4.1048 -1.2006 16 6 1.9542 -1.2793 0.0006 17 6 3.3471 -1.2820 0.0011 18 6 4.0353 -2.4913 0.0022 19 8 6.3232 -1.2762 0.0040 20 8 6.3074 -3.7357 0.0104 21 6 3.3292 -3.6958 -0.0032 22 6 1.9503 -3.6918 0.0020 23 6 1.2562 -2.4935 0.0010 24 9 -0.0948 -2.4957 0.0000 25 1 2.8596 1.1671 0.0004 26 1 0.5308 2.4934 -0.8907 27 1 0.5303 2.4939 0.8892 28 1 2.2242 3.6998 2.1317 29 1 3.8306 5.5633 2.1398 30 1 3.8295 5.5623 -2.1439 31 1 2.2308 3.6920 -2.1340 32 1 3.8909 -0.3489 0.0015 33 1 7.2843 -1.3835 0.0043 34 1 7.2697 -3.6408 0.0110 35 1 3.8648 -4.6337 -0.0073 36 1 1.4096 -4.6267 0.0020 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 No. of singly occupied orbitals= 1 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 REAL300019689788.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 18:06:46 Heat of formation + Delta-G solvation = 145.214348 kcal Electronic energy + Delta-G solvation = -27627.838137 eV Core-core repulsion = 23071.178881 eV Total energy + Delta-G solvation = -4556.659256 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 1.00 seconds Orbital eigenvalues (eV) -49.79087 -41.17847 -40.91236 -39.38668 -38.66207 -35.37997 -33.14692 -32.45323 -31.88215 -31.76412 -31.08339 -30.98061 -30.41799 -29.08235 -26.38692 -24.79707 -23.34233 -22.53243 -21.84537 -21.13989 -20.32137 -19.79823 -19.01258 -17.88236 -17.57617 -16.68876 -16.30320 -15.93838 -15.65449 -15.59154 -15.37666 -14.80985 -14.63176 -14.62308 -14.38478 -14.25857 -14.18532 -14.04410 -13.58966 -13.35664 -13.10673 -12.68921 -12.66925 -12.32423 -12.05585 -11.13577 -10.82809 -10.69241 -10.62997 -10.54380 -10.49799 -10.25885 -10.03375 -9.50965 -9.31340 -9.15427 -9.10750 -8.61557 -8.55869 -8.53433 -7.33764 -5.64513 -2.52359 -0.56450 -0.26526 1.33846 1.75557 1.77987 2.53070 2.62522 2.95482 3.26857 3.41482 3.60716 3.77474 3.96650 4.26151 4.37888 4.47452 4.64757 4.71719 4.74834 4.75940 4.98252 5.01422 5.14774 5.27474 5.30541 5.37120 5.49632 5.87259 5.89839 5.92950 6.25258 6.31370 6.60564 6.76265 6.82195 6.93778 7.09702 7.28126 7.28541 7.47197 7.56084 7.78747 7.84525 8.38215 11.15325 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.013365 B = 0.002782 C = 0.002390 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2094.539219 B =10060.733874 C =11714.289684 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.510 6.510 2 C 0.562 3.438 3 N -0.710 5.710 4 C 0.169 3.831 5 C -0.143 4.143 6 C -0.098 4.098 7 C -0.107 4.107 8 C 0.063 3.937 9 C 0.074 3.926 10 N -0.368 5.368 11 N -0.189 5.189 12 N -0.189 5.189 13 N -0.368 5.368 14 C -0.107 4.107 15 C -0.098 4.098 16 C -0.132 4.132 17 C -0.052 4.052 18 C 0.287 3.713 19 O -0.631 6.631 20 O -0.661 6.661 21 C -0.054 4.054 22 C -0.122 4.122 23 C 0.174 3.826 24 F -0.090 7.090 25 H 0.405 0.595 26 H 0.081 0.919 27 H 0.081 0.919 28 H 0.121 0.879 29 H 0.131 0.869 30 H 0.131 0.869 31 H 0.121 0.879 32 H 0.182 0.818 33 H 0.343 0.657 34 H 0.338 0.662 35 H 0.184 0.816 36 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.704 -27.667 -0.006 30.444 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 -0.387 6.387 2 C 0.346 3.654 3 N -0.362 5.362 4 C 0.048 3.952 5 C -0.144 4.144 6 C -0.117 4.117 7 C -0.127 4.127 8 C 0.060 3.940 9 C -0.204 4.204 10 N -0.234 5.234 11 N -0.180 5.180 12 N -0.180 5.180 13 N -0.234 5.234 14 C -0.127 4.127 15 C -0.117 4.117 16 C -0.137 4.137 17 C -0.071 4.071 18 C 0.275 3.725 19 O -0.460 6.460 20 O -0.490 6.490 21 C -0.072 4.072 22 C -0.140 4.140 23 C 0.153 3.847 24 F -0.067 7.067 25 H 0.241 0.759 26 H 0.099 0.901 27 H 0.099 0.901 28 H 0.139 0.861 29 H 0.149 0.851 30 H 0.149 0.851 31 H 0.139 0.861 32 H 0.199 0.801 33 H 0.179 0.821 34 H 0.173 0.827 35 H 0.201 0.799 36 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges -14.338 -26.695 -0.007 30.302 hybrid contribution 2.149 -0.532 -0.001 2.214 sum -12.188 -27.227 -0.008 29.830 Atomic orbital electron populations 1.90917 1.12108 1.86627 1.49022 1.17500 0.87032 0.82701 0.78157 1.46152 1.11021 1.05371 1.73686 1.20260 0.92603 0.78979 1.03383 1.19594 1.01696 0.99202 0.93949 1.20879 0.97284 0.96527 0.96977 1.21220 0.97059 0.96173 0.98291 1.17760 0.92081 0.91081 0.93112 1.23775 1.05398 1.02559 0.88631 1.74860 1.11492 1.07778 1.29243 1.77946 1.17753 1.16452 1.05857 1.77945 1.17604 1.16625 1.05832 1.74860 1.11407 1.07852 1.29254 1.21220 0.97098 0.96125 0.98296 1.20881 0.97316 0.96506 0.96971 1.20060 0.89274 0.95135 1.09229 1.21525 0.89884 1.00194 0.95475 1.28453 0.45379 0.92296 1.06414 1.93464 1.23885 1.28657 1.99986 1.93467 1.23315 1.32225 1.99984 1.21513 0.90609 0.99653 0.95420 1.21134 0.89921 0.98927 1.04065 1.17943 0.78808 0.92383 0.95526 1.91713 1.26072 1.97015 1.91925 0.75870 0.90113 0.90107 0.86116 0.85090 0.85091 0.86118 0.80116 0.82087 0.82684 0.79863 0.79879 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.51 -6.42 15.33 5.30 0.08 -6.33 16 2 C 0.56 5.27 7.77 -12.39 -0.10 5.18 16 3 N -0.71 -6.29 5.50 -62.47 -0.34 -6.63 16 4 C 0.17 1.70 5.79 -5.19 -0.03 1.67 16 5 C -0.14 -1.80 5.25 -104.57 -0.55 -2.35 16 6 C -0.10 -1.38 9.68 -39.63 -0.38 -1.76 16 7 C -0.11 -1.97 9.70 -39.26 -0.38 -2.35 16 8 C 0.06 1.38 5.88 -104.89 -0.62 0.76 16 9 C 0.07 2.04 7.93 -156.43 -1.24 0.80 16 10 N -0.37 -10.94 12.15 32.14 0.39 -10.55 16 11 N -0.19 -5.93 13.45 60.35 0.81 -5.11 16 12 N -0.19 -5.92 13.45 60.35 0.81 -5.11 16 13 N -0.37 -10.94 12.15 32.14 0.39 -10.55 16 14 C -0.11 -1.97 9.70 -39.26 -0.38 -2.35 16 15 C -0.10 -1.38 9.68 -39.63 -0.38 -1.76 16 16 C -0.13 -0.90 5.87 -104.96 -0.62 -1.52 16 17 C -0.05 -0.35 9.24 -38.86 -0.36 -0.71 16 18 C 0.29 2.16 9.79 -38.73 -0.38 1.78 16 19 O -0.63 -9.15 17.23 -57.73 -0.99 -10.15 16 20 O -0.66 -8.89 17.23 -57.73 -0.99 -9.89 16 21 C -0.05 -0.22 9.74 -39.19 -0.38 -0.60 16 22 C -0.12 -0.31 10.00 -39.62 -0.40 -0.70 16 23 C 0.17 0.98 7.29 -38.81 -0.28 0.69 16 24 F -0.09 -0.70 15.54 2.25 0.03 -0.66 16 25 H 0.40 3.15 6.49 -40.82 -0.26 2.88 16 26 H 0.08 0.79 8.08 -51.93 -0.42 0.37 16 27 H 0.08 0.79 8.08 -51.93 -0.42 0.37 16 28 H 0.12 1.37 8.06 -52.49 -0.42 0.95 16 29 H 0.13 2.49 7.89 -52.48 -0.41 2.08 16 30 H 0.13 2.49 7.88 -52.49 -0.41 2.08 16 31 H 0.12 1.37 8.06 -52.49 -0.42 0.95 16 32 H 0.18 1.21 6.10 -52.48 -0.32 0.89 16 33 H 0.34 4.08 8.90 45.56 0.41 4.48 16 34 H 0.34 3.72 8.90 45.56 0.41 4.13 16 35 H 0.18 0.56 7.76 -52.48 -0.41 0.15 16 36 H 0.18 -0.14 8.06 -52.49 -0.42 -0.57 16 LS Contribution 339.64 15.07 5.12 5.12 Total: -1.00 -40.02 339.64 -4.29 -44.31 By element: Atomic # 1 Polarization: 21.90 SS G_CDS: -3.12 Total: 18.78 kcal Atomic # 6 Polarization: 3.26 SS G_CDS: -6.48 Total: -3.22 kcal Atomic # 7 Polarization: -40.02 SS G_CDS: 2.06 Total: -37.96 kcal Atomic # 8 Polarization: -24.46 SS G_CDS: -1.91 Total: -26.37 kcal Atomic # 9 Polarization: -0.70 SS G_CDS: 0.03 Total: -0.66 kcal Total LS contribution 5.12 Total: 5.12 kcal Total: -40.02 -4.29 -44.31 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. REAL300019689788.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 189.521 kcal (2) G-P(sol) polarization free energy of solvation -40.019 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 149.502 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.288 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.306 kcal (6) G-S(sol) free energy of system = (1) + (5) 145.214 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.00 seconds