Wall clock time and date at job start Mon Jan 13 2020 22:27:07 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 1.21921 * 1 3 3 O 1.21917 * 120.00436 * 2 1 4 4 C 1.50702 * 119.99587 * 179.97438 * 2 1 3 5 5 C 1.50700 * 109.47068 * 120.00355 * 4 2 1 6 6 O 1.21278 * 120.00132 * 119.99933 * 5 4 2 7 7 N 1.34786 * 120.00085 * 300.00315 * 5 4 2 8 8 C 1.46880 * 120.47455 * 179.97438 * 7 5 4 9 9 C 1.53316 * 108.76830 * 124.49521 * 8 7 5 10 10 C 1.52756 * 109.10287 * 52.53700 * 9 8 7 11 11 C 1.53418 * 113.48071 * 73.23143 * 10 9 8 12 12 C 1.53851 * 86.96795 * 89.37991 * 11 10 9 13 13 C 1.52998 * 113.60008 * 139.72244 * 12 11 10 14 Xx 1.57005 * 109.46799 * 175.00285 * 13 12 11 15 14 O 1.42005 * 119.99614 * 239.99918 * 14 13 12 16 15 O 1.41999 * 120.00126 * 59.99560 * 14 13 12 17 16 C 1.53394 * 113.53415 * 171.07569 * 10 9 8 18 17 C 1.52771 * 113.00326 * 302.22068 * 10 9 8 19 18 C 1.46881 * 120.47033 * 359.97438 * 7 5 4 20 19 C 1.52999 * 109.47225 * 240.00169 * 4 2 1 21 20 C 1.53005 * 117.49742 * 128.62241 * 20 4 2 22 21 C 1.52993 * 60.00012 * 252.51269 * 21 20 4 23 22 H 1.09003 * 109.47241 * 0.02562 * 4 2 1 24 23 H 1.08999 * 109.58968 * 4.70958 * 8 7 5 25 24 H 1.09003 * 109.59025 * 244.28022 * 8 7 5 26 25 H 1.09001 * 109.53302 * 292.65196 * 9 8 7 27 26 H 1.09003 * 109.53685 * 172.42138 * 9 8 7 28 27 H 1.08991 * 113.63095 * 334.86228 * 11 10 9 29 28 H 1.08996 * 113.63340 * 203.89699 * 11 10 9 30 29 H 1.09001 * 113.60369 * 270.50937 * 12 11 10 31 30 H 1.08996 * 109.47713 * 55.00376 * 13 12 11 32 31 H 1.08998 * 109.47182 * 294.99735 * 13 12 11 33 32 H 0.96705 * 113.99700 * 179.97438 * 15 14 13 34 33 H 0.96692 * 114.00189 * 0.02562 * 16 14 13 35 34 H 1.08995 * 113.63417 * 156.14525 * 17 10 9 36 35 H 1.09004 * 113.62740 * 25.19227 * 17 10 9 37 36 H 1.08996 * 109.53195 * 177.66297 * 18 10 9 38 37 H 1.08992 * 109.52827 * 297.89066 * 18 10 9 39 38 H 1.08995 * 109.58745 * 355.28324 * 19 7 5 40 39 H 1.08996 * 109.58520 * 115.71950 * 19 7 5 41 40 H 1.08992 * 115.54922 * 274.32783 * 20 4 2 42 41 H 1.09004 * 117.49876 * 0.02562 * 21 20 4 43 42 H 1.08998 * 117.49850 * 145.02096 * 21 20 4 44 43 H 1.09004 * 117.49949 * 252.51359 * 22 21 20 45 44 H 1.09005 * 117.49887 * 107.48831 * 22 21 20 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 2.8391 -1.3856 -1.2298 6 8 4.0416 -1.4964 -1.1185 7 7 2.2776 -1.3342 -2.4540 8 6 3.1122 -1.4111 -3.6602 9 6 2.6108 -2.5666 -4.5342 10 6 1.1099 -2.4028 -4.7668 11 6 0.7625 -1.2707 -5.7422 12 6 0.8711 -2.3159 -6.8659 13 6 -0.2055 -2.1710 -7.9433 14 8 0.2961 -2.7311 -10.4223 15 8 0.0937 -4.5891 -8.8234 16 6 0.5407 -3.3790 -5.8040 17 6 0.3063 -2.3553 -3.4684 18 6 0.8222 -1.2006 -2.6010 19 6 2.8522 -1.3858 1.2499 20 6 2.7400 -2.6443 2.1128 21 6 2.1549 -1.3210 2.6102 22 1 1.2643 -2.1336 0.0005 23 1 4.1491 -1.5909 -3.3763 24 1 3.0401 -0.4755 -4.2148 25 1 2.8000 -3.5140 -4.0295 26 1 3.1316 -2.5521 -5.4917 27 1 1.5226 -0.4914 -5.7955 28 1 -0.2440 -0.8739 -5.6104 29 1 1.8749 -2.4084 -7.2805 30 1 -0.1848 -1.1575 -8.3438 31 1 -1.1847 -2.3696 -7.5076 32 1 0.4571 -3.4356 -11.0650 33 1 -0.0708 -4.8088 -7.8962 34 1 -0.5271 -3.5649 -5.6892 35 1 1.1224 -4.2951 -5.9071 36 1 -0.7473 -2.1963 -3.6976 37 1 0.4257 -3.2963 -2.9314 38 1 0.3505 -1.2419 -1.6192 39 1 0.5892 -0.2502 -3.0811 40 1 3.8336 -0.9194 1.1646 41 1 2.0399 -3.4149 1.7903 42 1 3.6479 -3.0061 2.5954 43 1 2.6778 -0.8122 3.4200 44 1 1.0694 -1.2209 2.6150 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 REAL300009850800.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 22:27:07 Heat of formation + Delta-G solvation = -39.149245 kcal Electronic energy + Delta-G solvation = -27558.855020 eV Core-core repulsion = 23518.964520 eV Total energy + Delta-G solvation = -4039.890500 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 = 1.35 seconds Orbital eigenvalues (eV) -41.15851 -39.45161 -37.29788 -36.22325 -35.50537 -32.46761 -32.09451 -31.71114 -31.50223 -31.28770 -28.98474 -27.64685 -26.46867 -23.66753 -23.41449 -21.83943 -21.12354 -20.58696 -19.65573 -18.27503 -17.59857 -16.53376 -16.13611 -15.82612 -15.08899 -14.99594 -14.88006 -14.69411 -14.44260 -14.09334 -13.87392 -13.81592 -13.63160 -13.40855 -13.18750 -12.95594 -12.77432 -12.58422 -12.15160 -12.02498 -11.93811 -11.69026 -11.59030 -11.19972 -10.99895 -10.66645 -10.64304 -10.47659 -10.25375 -10.20987 -9.91495 -9.78376 -9.64159 -9.07799 -8.79078 -8.21514 -7.84868 -7.71321 -7.23317 -5.42334 -1.43179 3.31581 3.46480 3.50650 3.58313 3.75990 3.95806 4.09638 4.31307 4.39967 4.44906 4.76729 4.95344 5.01777 5.05799 5.12097 5.17721 5.21608 5.29633 5.36983 5.46079 5.52300 5.55910 5.62249 5.67928 5.73871 5.79579 5.87037 5.94028 6.03616 6.07200 6.16917 6.21568 6.26455 6.30805 6.41955 6.44850 6.60750 6.68036 6.98894 7.05692 7.39690 7.71639 7.89816 8.82429 10.27582 10.68537 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.028196 B = 0.003669 C = 0.003571 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 992.799595 B = 7630.620449 C = 7838.723297 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.688 6.688 2 C 0.516 3.484 3 O -0.676 6.676 4 C -0.153 4.153 5 C 0.549 3.451 6 O -0.554 6.554 7 N -0.612 5.612 8 C 0.112 3.888 9 C -0.110 4.110 10 C -0.072 4.072 11 C -0.102 4.102 12 C -0.170 4.170 13 C 0.316 3.684 14 O -0.647 6.647 15 O -0.706 6.706 16 C -0.129 4.129 17 C -0.116 4.116 18 C 0.093 3.907 19 C -0.102 4.102 20 C -0.189 4.189 21 C -0.176 4.176 22 H 0.087 0.913 23 H 0.092 0.908 24 H 0.061 0.939 25 H 0.075 0.925 26 H 0.075 0.925 27 H 0.095 0.905 28 H 0.098 0.902 29 H 0.135 0.865 30 H 0.138 0.862 31 H 0.131 0.869 32 H 0.342 0.658 33 H 0.304 0.696 34 H 0.095 0.905 35 H 0.087 0.913 36 H 0.077 0.923 37 H 0.072 0.928 38 H 0.123 0.877 39 H 0.063 0.937 40 H 0.110 0.890 41 H 0.087 0.913 42 H 0.087 0.913 43 H 0.089 0.911 44 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.190 -6.108 -8.046 10.336 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 -0.605 6.605 2 C 0.349 3.651 3 O -0.590 6.590 4 C -0.176 4.176 5 C 0.340 3.660 6 O -0.432 6.432 7 N -0.346 5.346 8 C -0.012 4.012 9 C -0.149 4.149 10 C -0.072 4.072 11 C -0.139 4.139 12 C -0.188 4.188 13 C 0.270 3.730 14 O -0.479 6.479 15 O -0.529 6.529 16 C -0.166 4.166 17 C -0.154 4.154 18 C -0.030 4.030 19 C -0.121 4.121 20 C -0.226 4.226 21 C -0.213 4.213 22 H 0.105 0.895 23 H 0.110 0.890 24 H 0.080 0.920 25 H 0.093 0.907 26 H 0.094 0.906 27 H 0.114 0.886 28 H 0.117 0.883 29 H 0.153 0.847 30 H 0.155 0.845 31 H 0.148 0.852 32 H 0.177 0.823 33 H 0.135 0.865 34 H 0.113 0.887 35 H 0.105 0.895 36 H 0.096 0.904 37 H 0.090 0.910 38 H 0.141 0.859 39 H 0.082 0.918 40 H 0.128 0.872 41 H 0.105 0.895 42 H 0.106 0.894 43 H 0.107 0.893 44 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges -1.738 -5.094 -8.223 9.828 hybrid contribution 0.164 -1.177 -0.379 1.248 sum -1.574 -6.271 -8.602 10.761 Atomic orbital electron populations 1.90645 1.17243 1.89644 1.62973 1.17604 0.85858 0.85088 0.76504 1.90683 1.73923 1.33455 1.60928 1.22411 0.97893 1.06146 0.91179 1.20423 0.88235 0.73274 0.84094 1.90547 1.15511 1.50702 1.86481 1.47913 1.07470 1.73955 1.05218 1.21455 0.96607 0.97271 0.85817 1.21744 0.92820 1.00081 1.00224 1.21492 0.96606 0.94967 0.94153 1.23312 1.04242 0.96441 0.89882 1.23980 1.02065 1.01229 0.91530 1.32069 0.99103 0.75924 0.65943 1.93358 1.97219 1.27770 1.29582 1.94042 1.97164 1.38507 1.23145 1.23311 1.02451 0.97735 0.93130 1.21910 0.98730 1.00285 0.94523 1.22140 0.79870 0.96963 1.03991 1.21655 1.00173 1.00213 0.90024 1.23007 1.02493 0.91575 1.05548 1.22869 1.00714 0.99887 0.97809 0.89461 0.88954 0.92032 0.90674 0.90629 0.88641 0.88325 0.84730 0.84460 0.85154 0.82304 0.86472 0.88652 0.89472 0.90444 0.90956 0.85917 0.91833 0.87222 0.89495 0.89418 0.89282 0.88722 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.69 -21.33 16.43 -20.23 -0.33 -21.66 16 2 C 0.52 15.17 4.93 36.01 0.18 15.35 16 3 O -0.68 -22.65 17.74 -20.22 -0.36 -23.01 16 4 C -0.15 -3.66 1.94 -92.92 -0.18 -3.84 16 5 C 0.55 12.50 6.99 -10.98 -0.08 12.42 16 6 O -0.55 -13.51 15.04 5.56 0.08 -13.43 16 7 N -0.61 -11.23 2.94 -172.66 -0.51 -11.74 16 8 C 0.11 1.59 6.29 -3.67 -0.02 1.56 16 9 C -0.11 -1.11 5.20 -26.69 -0.14 -1.24 16 10 C -0.07 -0.59 0.76 -154.33 -0.12 -0.71 16 11 C -0.10 -0.57 6.41 -26.07 -0.17 -0.74 16 12 C -0.17 -0.86 3.81 -89.74 -0.34 -1.20 16 13 C 0.32 1.50 8.89 37.16 0.33 1.83 16 14 O -0.65 -10.67 17.78 -57.73 -1.03 -11.70 16 15 O -0.71 -11.72 17.73 -57.73 -1.02 -12.74 16 16 C -0.13 -0.76 5.54 -26.08 -0.14 -0.91 16 17 C -0.12 -1.27 5.26 -26.66 -0.14 -1.41 16 18 C 0.09 1.55 5.50 -3.65 -0.02 1.53 16 19 C -0.10 -2.29 4.66 -90.62 -0.42 -2.71 16 20 C -0.19 -3.38 10.18 -26.73 -0.27 -3.65 16 21 C -0.18 -3.51 9.87 -26.74 -0.26 -3.77 16 22 H 0.09 1.94 7.45 -51.93 -0.39 1.55 16 23 H 0.09 1.46 6.98 -51.93 -0.36 1.10 16 24 H 0.06 0.80 7.41 -51.93 -0.38 0.42 16 25 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 26 H 0.08 0.60 7.31 -51.93 -0.38 0.22 16 27 H 0.10 0.58 7.32 -51.93 -0.38 0.20 16 28 H 0.10 0.40 8.03 -51.93 -0.42 -0.02 16 29 H 0.13 0.82 7.61 -51.93 -0.39 0.42 16 30 H 0.14 0.32 8.14 -51.93 -0.42 -0.11 16 31 H 0.13 0.17 7.84 -51.93 -0.41 -0.24 16 32 H 0.34 5.29 9.20 45.56 0.42 5.71 16 33 H 0.30 3.78 7.65 45.56 0.35 4.13 16 34 H 0.10 0.41 7.85 -51.93 -0.41 0.01 16 35 H 0.09 0.59 8.09 -51.93 -0.42 0.17 16 36 H 0.08 0.68 8.12 -51.93 -0.42 0.26 16 37 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 38 H 0.12 2.56 3.81 -51.93 -0.20 2.36 16 39 H 0.06 1.07 8.05 -51.93 -0.42 0.65 16 40 H 0.11 2.62 7.47 -51.93 -0.39 2.24 16 41 H 0.09 1.44 8.05 -51.93 -0.42 1.02 16 42 H 0.09 1.38 8.14 -51.93 -0.42 0.96 16 43 H 0.09 1.60 8.14 -51.93 -0.42 1.18 16 44 H 0.09 1.99 8.14 -51.93 -0.42 1.57 16 LS Contribution 350.95 15.07 5.29 5.29 Total: -1.00 -44.66 350.95 -7.23 -51.89 By element: Atomic # 1 Polarization: 32.16 SS G_CDS: -7.55 Total: 24.61 kcal Atomic # 6 Polarization: 14.31 SS G_CDS: -1.80 Total: 12.51 kcal Atomic # 7 Polarization: -11.23 SS G_CDS: -0.51 Total: -11.74 kcal Atomic # 8 Polarization: -79.89 SS G_CDS: -2.66 Total: -82.55 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -44.66 -7.23 -51.89 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. REAL300009850800.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 12.737 kcal (2) G-P(sol) polarization free energy of solvation -44.658 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -31.920 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.229 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.886 kcal (6) G-S(sol) free energy of system = (1) + (5) -39.149 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.36 seconds