Wall clock time and date at job start Thu Jan 16 2020 23:55:36 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 1.21925 * 1 3 3 O 1.21923 * 120.00167 * 2 1 4 4 C 1.50704 * 120.00008 * 179.97438 * 2 1 3 5 5 N 1.46893 * 109.47205 * 210.00035 * 4 2 1 6 6 C 1.46904 * 111.00064 * 84.99999 * 5 4 2 7 7 C 1.50699 * 109.46898 * 180.02562 * 6 5 4 8 8 C 1.37950 * 120.06411 * 259.99547 * 7 6 5 9 9 C 1.38392 * 120.12610 * 179.97438 * 8 7 6 10 10 C 1.38346 * 120.24478 * 0.04951 * 9 8 7 11 11 C 1.37997 * 120.12127 * 359.97438 * 10 9 8 12 12 C 1.39373 * 119.87472 * 359.72244 * 11 10 9 13 Xx 1.57000 * 120.12215 * 180.27495 * 12 11 10 14 13 O 1.42003 * 120.00408 * 180.27305 * 13 12 11 15 14 O 1.42000 * 119.99907 * 0.27784 * 13 12 11 16 15 C 1.50696 * 109.46933 * 89.99874 * 4 2 1 17 16 C 1.38181 * 120.01437 * 100.00340 * 16 4 2 18 17 C 1.38265 * 120.02597 * 179.97438 * 17 16 4 19 18 C 1.38217 * 120.05343 * 359.97438 * 18 17 16 20 19 C 1.38216 * 120.02581 * 0.02562 * 19 18 17 21 20 C 1.38443 * 119.97557 * 359.97438 * 20 19 18 22 21 F 1.35099 * 120.02540 * 180.02562 * 21 20 19 23 22 H 1.09004 * 109.46493 * 329.99994 * 4 2 1 24 23 H 1.00903 * 111.00245 * 321.04588 * 5 4 2 25 24 H 1.09002 * 109.47219 * 299.99900 * 6 5 4 26 25 H 1.08996 * 109.47095 * 60.00209 * 6 5 4 27 26 H 1.08003 * 119.93364 * 359.97438 * 8 7 6 28 27 H 1.08000 * 119.87980 * 180.02562 * 9 8 7 29 28 H 1.07998 * 119.93888 * 179.97438 * 10 9 8 30 29 H 1.07998 * 120.06111 * 180.02562 * 11 10 9 31 30 H 0.96697 * 113.99942 * 180.02562 * 14 13 12 32 31 H 0.96703 * 114.00288 * 179.97438 * 15 13 12 33 32 H 1.07999 * 119.97934 * 0.24832 * 17 16 4 34 33 H 1.07997 * 119.96948 * 179.97438 * 18 17 16 35 34 H 1.08000 * 119.99035 * 179.97438 * 19 18 17 36 35 H 1.08005 * 120.01835 * 180.02562 * 20 19 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 7 3.2563 -1.1292 0.6930 6 6 3.0982 -1.2923 2.1443 7 6 4.4326 -1.1046 2.8191 8 6 5.1713 -2.2031 3.2072 9 6 6.3971 -2.0322 3.8265 10 6 6.8881 -0.7603 4.0609 11 6 6.1574 0.3457 3.6774 12 6 4.9252 0.1794 3.0476 13 8 2.8341 1.2613 1.9668 14 8 4.5961 2.7403 2.8370 15 6 2.2239 -1.7408 -1.4200 16 6 3.4575 -1.5211 -2.0025 17 6 3.6883 -1.9212 -3.3058 18 6 2.6859 -2.5417 -4.0272 19 6 1.4511 -2.7625 -3.4467 20 6 1.2188 -2.3624 -2.1419 21 9 0.0124 -2.5782 -1.5733 22 1 1.3836 -2.0645 0.5148 23 1 3.6665 -0.2341 0.4723 24 1 2.3943 -0.5492 2.5190 25 1 2.7198 -2.2918 2.3585 26 1 4.7924 -3.1983 3.0273 27 1 6.9724 -2.8950 4.1283 28 1 7.8451 -0.6326 4.5449 29 1 6.5418 1.3382 3.8604 30 1 2.3964 2.0903 1.7299 31 1 4.0134 3.4478 2.5286 32 1 4.2430 -1.0407 -1.4381 33 1 4.6527 -1.7486 -3.7603 34 1 2.8672 -2.8534 -5.0452 35 1 0.6680 -3.2477 -4.0104 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018345593.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:55:36 Heat of formation + Delta-G solvation = 10.575130 kcal Electronic energy + Delta-G solvation = -25419.625468 eV Core-core repulsion = 21340.365310 eV Total energy + Delta-G solvation = -4079.260158 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.109 amu Computer time = 3.78 seconds Orbital eigenvalues (eV) -48.17042 -39.50490 -38.86085 -37.47064 -35.07480 -32.71290 -32.30734 -31.29769 -30.73182 -30.27058 -30.05789 -29.87463 -26.23654 -24.00136 -22.46301 -22.03417 -21.30673 -20.88902 -18.34327 -17.19839 -16.52354 -15.85519 -15.68830 -15.49653 -15.14971 -14.85426 -14.67452 -14.36422 -13.96635 -13.87809 -13.58855 -13.36965 -13.17657 -12.91198 -12.78163 -12.57619 -12.36639 -12.11301 -11.85841 -11.77826 -11.69295 -11.15594 -10.74548 -10.36206 -9.76968 -9.27459 -9.20306 -8.84020 -8.71275 -8.33331 -8.22460 -8.18360 -8.02070 -7.49228 -6.91430 -4.18153 -1.18797 0.95015 1.00929 1.66499 1.71705 3.38907 4.07697 4.43937 4.57632 4.72746 4.81797 4.93750 4.95154 5.01024 5.07585 5.24882 5.34976 5.39309 5.58143 5.68322 5.73367 5.84310 5.92018 6.03825 6.13461 6.14415 6.21030 6.31996 6.39929 6.43485 6.51834 6.54555 6.65758 6.84840 6.91597 7.39307 7.57077 8.04458 8.29290 8.74862 10.01321 10.43692 Molecular weight = 291.11amu Principal moments of inertia in cm(-1) A = 0.017350 B = 0.005667 C = 0.005017 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1613.482195 B = 4939.357765 C = 5579.238826 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.654 6.654 2 C 0.476 3.524 3 O -0.601 6.601 4 C 0.056 3.944 5 N -0.662 5.662 6 C 0.093 3.907 7 C -0.067 4.067 8 C -0.079 4.079 9 C -0.125 4.125 10 C -0.095 4.095 11 C -0.115 4.115 12 C 0.258 3.742 13 O -0.481 6.481 14 O -0.789 6.789 15 C -0.074 4.074 16 C -0.069 4.069 17 C -0.139 4.139 18 C -0.109 4.109 19 C -0.163 4.163 20 C 0.102 3.898 21 F -0.131 7.131 22 H 0.084 0.916 23 H 0.361 0.639 24 H 0.079 0.921 25 H 0.074 0.926 26 H 0.152 0.848 27 H 0.142 0.858 28 H 0.148 0.852 29 H 0.159 0.841 30 H 0.356 0.644 31 H 0.307 0.693 32 H 0.135 0.865 33 H 0.122 0.878 34 H 0.124 0.876 35 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.258 -11.364 1.552 16.071 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 -0.566 6.566 2 C 0.311 3.689 3 O -0.520 6.520 4 C -0.057 4.057 5 N -0.299 5.299 6 C -0.035 4.035 7 C -0.068 4.068 8 C -0.097 4.097 9 C -0.143 4.143 10 C -0.113 4.113 11 C -0.133 4.133 12 C 0.242 3.758 13 O -0.316 6.316 14 O -0.611 6.611 15 C -0.075 4.075 16 C -0.087 4.087 17 C -0.157 4.157 18 C -0.127 4.127 19 C -0.182 4.182 20 C 0.082 3.918 21 F -0.110 7.110 22 H 0.102 0.898 23 H 0.184 0.816 24 H 0.097 0.903 25 H 0.092 0.908 26 H 0.169 0.831 27 H 0.159 0.841 28 H 0.166 0.834 29 H 0.177 0.823 30 H 0.198 0.802 31 H 0.139 0.861 32 H 0.152 0.848 33 H 0.140 0.860 34 H 0.142 0.858 35 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 11.900 -12.755 1.874 17.545 hybrid contribution -1.542 2.084 -0.221 2.602 sum 10.358 -10.672 1.653 14.963 Atomic orbital electron populations 1.90713 1.17607 1.90151 1.58112 1.18791 0.86528 0.86815 0.76781 1.90572 1.71916 1.33189 1.56314 1.21613 0.91517 1.02189 0.90351 1.60931 1.23268 1.40790 1.04884 1.20930 0.91528 1.01668 0.89379 1.20485 0.99584 0.87308 0.99431 1.21191 0.93695 0.96875 0.97976 1.21453 0.96081 0.97825 0.98953 1.21136 0.99763 0.89837 1.00591 1.21523 0.91829 1.01690 0.98287 1.29650 0.83365 0.67082 0.95699 1.93252 1.49202 1.26763 1.62362 1.93533 1.49606 1.31632 1.86359 1.19771 0.93380 0.97849 0.96520 1.20889 0.96195 0.97457 0.94198 1.21121 0.99349 1.00503 0.94761 1.20822 0.92642 0.99696 0.99567 1.20990 0.98923 1.04510 0.93786 1.17604 0.81356 1.00597 0.92262 1.91515 1.42004 1.92540 1.84908 0.89828 0.81613 0.90343 0.90768 0.83094 0.84058 0.83427 0.82339 0.80197 0.86090 0.84761 0.85967 0.85838 0.85407 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 77. 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 -0.65 -22.25 18.00 -20.23 -0.36 -22.62 16 2 C 0.48 14.46 6.53 36.01 0.24 14.70 16 3 O -0.60 -18.93 12.74 -28.03 -0.36 -19.29 16 4 C 0.06 1.36 2.40 -70.02 -0.17 1.19 16 5 N -0.66 -14.08 4.89 -110.46 -0.54 -14.62 16 6 C 0.09 1.79 4.71 -4.97 -0.02 1.77 16 7 C -0.07 -1.07 5.42 -104.29 -0.57 -1.64 16 8 C -0.08 -0.90 9.66 -39.63 -0.38 -1.28 16 9 C -0.13 -1.12 10.04 -39.48 -0.40 -1.52 16 10 C -0.10 -0.92 10.03 -39.63 -0.40 -1.32 16 11 C -0.12 -1.64 9.75 -39.25 -0.38 -2.02 16 12 C 0.26 4.69 9.76 -38.72 -0.38 4.31 16 13 O -0.48 -12.46 9.29 -67.38 -0.63 -13.09 16 14 O -0.79 -20.66 17.25 -57.73 -1.00 -21.66 16 15 C -0.07 -1.63 5.08 -104.56 -0.53 -2.16 16 16 C -0.07 -1.33 9.33 -39.59 -0.37 -1.69 16 17 C -0.14 -2.20 10.04 -39.58 -0.40 -2.59 16 18 C -0.11 -1.63 10.04 -39.60 -0.40 -2.03 16 19 C -0.16 -2.79 10.03 -39.51 -0.40 -3.19 16 20 C 0.10 2.16 7.24 -39.42 -0.29 1.88 16 21 F -0.13 -3.04 16.66 2.25 0.04 -3.01 16 22 H 0.08 2.05 7.60 -51.93 -0.39 1.65 16 23 H 0.36 8.58 5.95 -39.29 -0.23 8.35 16 24 H 0.08 1.81 5.65 -51.93 -0.29 1.52 16 25 H 0.07 1.24 7.92 -51.93 -0.41 0.83 16 26 H 0.15 1.37 8.03 -52.48 -0.42 0.95 16 27 H 0.14 0.78 8.06 -52.49 -0.42 0.36 16 28 H 0.15 0.92 8.06 -52.49 -0.42 0.49 16 29 H 0.16 2.32 7.77 -52.49 -0.41 1.91 16 30 H 0.36 9.55 7.68 45.56 0.35 9.90 16 31 H 0.31 7.61 8.90 45.56 0.41 8.01 16 32 H 0.13 2.54 6.83 -52.49 -0.36 2.18 16 33 H 0.12 1.54 8.06 -52.49 -0.42 1.11 16 34 H 0.12 1.40 8.06 -52.49 -0.42 0.97 16 35 H 0.13 1.84 8.06 -52.48 -0.42 1.42 16 LS Contribution 305.53 15.07 4.60 4.60 Total: -1.00 -38.67 305.53 -6.96 -45.62 By element: Atomic # 1 Polarization: 43.54 SS G_CDS: -3.88 Total: 39.66 kcal Atomic # 6 Polarization: 9.23 SS G_CDS: -4.84 Total: 4.39 kcal Atomic # 7 Polarization: -14.08 SS G_CDS: -0.54 Total: -14.62 kcal Atomic # 8 Polarization: -74.31 SS G_CDS: -2.34 Total: -76.65 kcal Atomic # 9 Polarization: -3.04 SS G_CDS: 0.04 Total: -3.01 kcal Total LS contribution 4.60 Total: 4.60 kcal Total: -38.67 -6.96 -45.62 kcal The number of atoms in the molecule is 35 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. REAL300018345593.mol2 36 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 56.199 kcal (2) G-P(sol) polarization free energy of solvation -38.666 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 17.533 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.958 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.624 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.575 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.78 seconds