Wall clock time and date at job start Mon Jan 13 2020 22:42:51 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 1.21923 * 1 3 3 O 1.21922 * 119.99472 * 2 1 4 4 C 1.50695 * 120.00340 * 180.02562 * 2 1 3 5 5 H 1.08998 * 110.67491 * 121.77828 * 4 2 1 6 6 C 1.54889 * 110.75769 * 358.53862 * 4 2 1 7 7 C 1.54258 * 104.19752 * 203.74835 * 6 4 2 8 8 C 1.53873 * 106.59914 * 23.60742 * 7 6 4 9 9 H 1.09004 * 110.03388 * 240.66329 * 8 7 6 10 10 C 1.50702 * 110.03035 * 119.28958 * 8 7 6 11 11 O 1.21283 * 119.99509 * 241.45153 * 10 8 7 12 12 N 1.34774 * 120.00307 * 61.45293 * 10 8 7 13 13 C 1.47538 * 125.65901 * 0.02711 * 12 10 8 14 14 C 1.55135 * 105.08569 * 203.96613 * 13 12 10 15 15 C 1.53958 * 101.42206 * 324.19517 * 14 13 12 16 16 C 1.52503 * 115.78537 * 264.91111 * 15 14 13 17 17 C 1.54015 * 86.68063 * 266.65537 * 16 15 14 18 18 C 1.52998 * 113.57469 * 220.92366 * 17 16 15 19 Xx 1.56997 * 109.47078 * 272.75451 * 18 17 16 20 19 O 1.41996 * 120.00074 * 0.02562 * 19 18 17 21 20 O 1.42007 * 120.00152 * 180.02562 * 19 18 17 22 21 C 1.52501 * 115.80033 * 163.39613 * 15 14 13 23 22 C 1.47597 * 125.79733 * 180.02562 * 12 10 8 24 23 C 1.54258 * 106.59883 * 0.02562 * 8 7 6 25 24 H 1.09004 * 110.48512 * 85.06432 * 6 4 2 26 25 H 1.09007 * 110.59688 * 322.48091 * 6 4 2 27 26 H 1.09003 * 110.03238 * 264.32567 * 7 6 4 28 27 H 1.08998 * 110.07796 * 142.91954 * 7 6 4 29 28 H 1.09002 * 110.33819 * 85.03122 * 13 12 10 30 29 H 1.08996 * 110.33493 * 322.89550 * 13 12 10 31 30 H 1.08997 * 111.03782 * 82.23413 * 14 13 12 32 31 H 1.08995 * 111.03196 * 206.12167 * 14 13 12 33 32 H 1.09001 * 113.68338 * 21.10438 * 16 15 14 34 33 H 1.09006 * 113.67512 * 152.21160 * 16 15 14 35 34 H 1.09003 * 113.57355 * 90.14834 * 17 16 15 36 35 H 1.08995 * 109.47402 * 32.75628 * 18 17 16 37 36 H 1.09003 * 109.47156 * 152.75651 * 18 17 16 38 37 H 0.96700 * 114.00240 * 179.97438 * 20 19 18 39 38 H 0.96694 * 114.00214 * 180.02562 * 21 19 18 40 39 H 1.08999 * 113.67490 * 207.77496 * 22 15 14 41 40 H 1.08996 * 113.68073 * 338.78973 * 22 15 14 42 41 H 1.09000 * 109.94641 * 58.65175 * 23 12 10 43 42 H 1.09003 * 109.96933 * 297.39042 * 23 12 10 44 43 H 1.09001 * 110.49058 * 95.07071 * 24 8 7 45 44 H 1.09010 * 110.48456 * 217.71136 * 24 8 7 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 1 2.6303 -1.3693 -0.8675 6 6 0.9934 -2.5044 0.0358 7 6 1.8276 -3.6559 0.6340 8 6 2.9591 -3.0028 1.4468 9 1 3.9275 -3.2982 1.0429 10 6 2.8575 -3.4116 2.8938 11 8 2.6810 -2.5712 3.7503 12 7 2.9628 -4.7108 3.2361 13 6 3.1780 -5.8318 2.3013 14 6 2.6234 -7.0813 3.0348 15 6 3.0066 -6.7735 4.4938 16 6 4.3182 -7.3829 4.9779 17 6 3.4753 -8.5646 5.4928 18 6 3.9184 -9.0809 6.8632 19 8 5.4943 -10.4982 5.3738 20 8 5.6234 -10.7843 7.8132 21 6 2.2825 -7.5924 5.5571 22 6 2.8825 -5.2517 4.6071 23 6 2.7728 -1.4773 1.3148 24 1 0.6617 -2.7568 -0.9714 25 1 0.1379 -2.2817 0.6736 26 1 2.2468 -4.2675 -0.1650 27 1 1.2055 -4.2692 1.2859 28 1 4.2413 -5.9544 2.0952 29 1 2.6302 -5.6625 1.3744 30 1 1.5418 -7.1536 2.9213 31 1 3.1129 -7.9899 2.6844 32 1 5.0006 -7.6506 4.1712 33 1 4.8003 -6.8108 5.7706 34 1 3.3490 -9.3618 4.7603 35 1 4.3004 -8.2513 7.4580 36 1 3.0678 -9.5326 7.3737 37 1 6.1918 -11.1678 5.3602 38 1 6.3103 -11.4304 7.5992 39 1 2.1866 -7.0798 6.5143 40 1 1.3437 -8.0255 5.2121 41 1 1.9244 -4.9884 5.0551 42 1 3.6983 -4.8555 5.2119 43 1 2.2061 -1.0875 2.1604 44 1 3.7399 -0.9798 1.2406 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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) 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 REAL300009850844.mol2 45 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 22:42:51 Heat of formation + Delta-G solvation = -66.295999 kcal Electronic energy + Delta-G solvation = -26690.170117 eV Core-core repulsion = 22649.102446 eV Total energy + Delta-G solvation = -4041.067671 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 0.89 seconds Orbital eigenvalues (eV) -41.50816 -39.71730 -37.60333 -36.36471 -35.52602 -32.09394 -31.99274 -31.56316 -31.33601 -29.94658 -28.95197 -28.10550 -26.90888 -26.68153 -23.67986 -21.99374 -20.93914 -20.56013 -19.51492 -18.63552 -17.64751 -16.76782 -16.55625 -16.13301 -15.58454 -15.37066 -15.08600 -14.84166 -14.47927 -14.23289 -14.08553 -13.88830 -13.56996 -13.29906 -13.15901 -12.97344 -12.89650 -12.67704 -12.55933 -12.42572 -12.21164 -11.96285 -11.40737 -11.27698 -11.12690 -11.05206 -10.97233 -10.73996 -10.26796 -10.07749 -9.98851 -9.95994 -9.78838 -9.52531 -8.96748 -8.78361 -7.49068 -7.38845 -6.88231 -5.34227 -1.72274 2.75810 2.80304 3.11193 3.23971 3.41356 3.59989 3.70734 3.81416 4.04074 4.22617 4.45680 4.67834 4.72182 4.77286 4.83997 4.87048 5.01513 5.11255 5.13337 5.24016 5.29745 5.33015 5.36686 5.46588 5.51841 5.55779 5.61999 5.65548 5.85065 6.01866 6.11105 6.16078 6.25585 6.45131 6.54180 6.77824 6.86142 7.05272 7.12014 7.37097 7.44387 7.48480 7.66604 8.26697 10.69314 11.08654 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.039417 B = 0.002876 C = 0.002835 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 710.175783 B = 9733.688457 C = 9873.669720 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.698 6.698 2 C 0.499 3.501 3 O -0.702 6.702 4 C -0.158 4.158 5 H 0.066 0.934 6 C -0.099 4.099 7 C -0.114 4.114 8 C -0.109 4.109 9 H 0.093 0.907 10 C 0.538 3.462 11 O -0.529 6.529 12 N -0.625 5.625 13 C 0.094 3.906 14 C -0.112 4.112 15 C -0.093 4.093 16 C -0.115 4.115 17 C -0.168 4.168 18 C 0.387 3.613 19 O -0.713 6.713 20 O -0.736 6.736 21 C -0.088 4.088 22 C 0.124 3.876 23 C -0.083 4.083 24 H 0.057 0.943 25 H 0.074 0.926 26 H 0.065 0.935 27 H 0.059 0.941 28 H 0.070 0.930 29 H 0.089 0.911 30 H 0.086 0.914 31 H 0.090 0.910 32 H 0.092 0.908 33 H 0.096 0.904 34 H 0.146 0.854 35 H 0.138 0.862 36 H 0.137 0.863 37 H 0.326 0.674 38 H 0.327 0.673 39 H 0.101 0.899 40 H 0.102 0.898 41 H 0.073 0.927 42 H 0.071 0.929 43 H 0.079 0.921 44 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.559 -24.756 11.293 27.589 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 -0.614 6.614 2 C 0.335 3.665 3 O -0.619 6.619 4 C -0.179 4.179 5 H 0.085 0.915 6 C -0.137 4.137 7 C -0.152 4.152 8 C -0.130 4.130 9 H 0.111 0.889 10 C 0.328 3.672 11 O -0.404 6.404 12 N -0.361 5.361 13 C -0.029 4.029 14 C -0.150 4.150 15 C -0.094 4.094 16 C -0.152 4.152 17 C -0.185 4.185 18 C 0.344 3.656 19 O -0.543 6.543 20 O -0.567 6.567 21 C -0.126 4.126 22 C 0.001 3.999 23 C -0.121 4.121 24 H 0.076 0.924 25 H 0.093 0.907 26 H 0.084 0.916 27 H 0.078 0.922 28 H 0.088 0.912 29 H 0.108 0.892 30 H 0.104 0.896 31 H 0.108 0.892 32 H 0.110 0.890 33 H 0.114 0.886 34 H 0.163 0.837 35 H 0.156 0.844 36 H 0.155 0.845 37 H 0.160 0.840 38 H 0.161 0.839 39 H 0.119 0.881 40 H 0.120 0.880 41 H 0.091 0.909 42 H 0.089 0.911 43 H 0.098 0.902 44 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 3.140 -22.767 11.914 25.887 hybrid contribution 1.656 -1.764 -0.180 2.426 sum 4.796 -24.531 11.734 27.613 Atomic orbital electron populations 1.90592 1.18021 1.90431 1.62357 1.18062 0.86207 0.86066 0.76199 1.90612 1.74175 1.34562 1.62524 1.23275 0.97830 1.00350 0.96435 0.91521 1.22122 0.98390 0.92876 1.00294 1.22246 0.96076 0.98605 0.98228 1.22056 1.00717 0.99750 0.90487 0.88920 1.20642 0.74941 0.79760 0.91829 1.90703 1.48135 1.49548 1.52042 1.48619 1.73893 1.06177 1.07457 1.22508 1.01153 0.85060 0.94160 1.22562 1.02275 0.98204 0.91959 1.21932 0.97029 0.94584 0.95843 1.23080 0.95980 0.93714 1.02451 1.24052 0.98142 0.98631 0.97708 1.31984 0.66404 0.69581 0.97653 1.93446 1.59485 1.62530 1.38804 1.93414 1.59961 1.63475 1.39858 1.23056 0.95439 0.93443 1.00635 1.21677 1.02450 0.90445 0.85309 1.22040 1.00614 0.90300 0.99133 0.92386 0.90726 0.91590 0.92187 0.91215 0.89244 0.89585 0.89179 0.88966 0.88610 0.83661 0.84395 0.84462 0.83975 0.83903 0.88068 0.87960 0.90906 0.91093 0.90206 0.91788 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.70 -25.42 16.64 -20.23 -0.34 -25.75 16 2 C 0.50 16.90 7.36 36.00 0.27 17.16 16 3 O -0.70 -26.15 17.98 -20.23 -0.36 -26.51 16 4 C -0.16 -4.02 3.37 -89.77 -0.30 -4.32 16 5 H 0.07 1.59 8.14 -51.93 -0.42 1.17 16 6 C -0.10 -2.12 5.89 -25.08 -0.15 -2.26 16 7 C -0.11 -1.76 4.64 -25.62 -0.12 -1.88 16 8 C -0.11 -1.81 2.80 -90.66 -0.25 -2.07 16 9 H 0.09 1.30 8.14 -51.93 -0.42 0.87 16 10 C 0.54 8.84 7.00 -10.99 -0.08 8.76 16 11 O -0.53 -10.97 15.75 5.56 0.09 -10.89 16 12 N -0.63 -7.08 3.29 -170.57 -0.56 -7.64 16 13 C 0.09 0.73 6.48 -2.34 -0.02 0.71 16 14 C -0.11 -0.54 6.26 -25.10 -0.16 -0.69 16 15 C -0.09 -0.39 0.94 -154.49 -0.14 -0.53 16 16 C -0.12 -0.44 6.86 -26.46 -0.18 -0.62 16 17 C -0.17 -0.35 3.19 -89.58 -0.29 -0.64 16 18 C 0.39 0.82 9.53 37.16 0.35 1.17 16 19 O -0.71 -9.40 16.53 -57.73 -0.95 -10.36 16 20 O -0.74 -10.81 17.78 -57.73 -1.03 -11.84 16 21 C -0.09 -0.07 6.96 -26.45 -0.18 -0.25 16 22 C 0.12 1.01 6.39 -3.38 -0.02 0.99 16 23 C -0.08 -1.87 5.57 -25.06 -0.14 -2.01 16 24 H 0.06 1.16 8.14 -51.93 -0.42 0.74 16 25 H 0.07 1.79 7.46 -51.93 -0.39 1.41 16 26 H 0.07 0.82 7.86 -51.93 -0.41 0.41 16 27 H 0.06 0.84 6.89 -51.93 -0.36 0.48 16 28 H 0.07 0.50 8.14 -51.93 -0.42 0.07 16 29 H 0.09 0.71 5.23 -51.93 -0.27 0.44 16 30 H 0.09 0.39 8.14 -51.93 -0.42 -0.03 16 31 H 0.09 0.34 8.06 -51.93 -0.42 -0.08 16 32 H 0.09 0.53 8.12 -51.93 -0.42 0.11 16 33 H 0.10 0.29 7.77 -51.93 -0.40 -0.11 16 34 H 0.15 0.53 7.73 -51.93 -0.40 0.13 16 35 H 0.14 -0.12 7.85 -51.93 -0.41 -0.53 16 36 H 0.14 -0.22 8.14 -51.93 -0.42 -0.64 16 37 H 0.33 3.97 8.90 45.56 0.41 4.38 16 38 H 0.33 4.25 8.90 45.56 0.41 4.65 16 39 H 0.10 -0.10 8.10 -51.93 -0.42 -0.52 16 40 H 0.10 0.01 8.12 -51.93 -0.42 -0.41 16 41 H 0.07 0.64 8.09 -51.93 -0.42 0.22 16 42 H 0.07 0.60 7.86 -51.93 -0.41 0.19 16 43 H 0.08 2.06 6.79 -51.93 -0.35 1.71 16 44 H 0.06 1.41 8.14 -51.92 -0.42 0.98 16 LS Contribution 351.94 15.07 5.30 5.30 Total: -1.00 -51.64 351.94 -6.91 -58.55 By element: Atomic # 1 Polarization: 23.27 SS G_CDS: -7.65 Total: 15.62 kcal Atomic # 6 Polarization: 14.93 SS G_CDS: -1.41 Total: 13.52 kcal Atomic # 7 Polarization: -7.08 SS G_CDS: -0.56 Total: -7.64 kcal Atomic # 8 Polarization: -82.76 SS G_CDS: -2.59 Total: -85.35 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -51.64 -6.91 -58.55 kcal The number of atoms in the molecule is 44 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. REAL300009850844.mol2 45 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 -7.750 kcal (2) G-P(sol) polarization free energy of solvation -51.636 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -59.386 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.910 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.546 kcal (6) G-S(sol) free energy of system = (1) + (5) -66.296 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.89 seconds