Wall clock time and date at job start Mon Jan 13 2020 18:19:45 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 1.21569 * 1 3 3 N 1.34776 * 119.99705 * 2 1 4 4 C 1.40027 * 120.00533 * 4.63962 * 3 2 1 5 5 C 1.38870 * 120.01767 * 324.90282 * 4 3 2 6 6 C 1.38080 * 119.98453 * 180.27847 * 5 4 3 7 7 C 1.38723 * 120.01743 * 359.48678 * 6 5 4 8 8 O 1.35974 * 119.98077 * 180.25588 * 7 6 5 9 9 C 1.42898 * 117.00352 * 0.25325 * 8 7 6 10 10 C 1.50691 * 109.47171 * 180.02562 * 9 8 7 11 11 N 1.32110 * 126.53619 * 269.68933 * 10 9 8 12 12 N 1.28941 * 107.64319 * 179.87305 * 11 10 9 13 13 N 1.28788 * 108.89345 * 0.39753 * 12 11 10 14 14 N 1.28941 * 108.89155 * 359.74963 * 13 12 11 15 15 C 1.38721 * 120.03095 * 0.51011 * 7 6 5 16 16 C 1.38078 * 120.02112 * 359.74895 * 15 7 6 17 17 C 1.47830 * 119.99955 * 180.02562 * 2 1 3 18 18 C 1.39684 * 120.12552 * 179.97438 * 17 2 1 19 19 C 1.38111 * 120.22802 * 180.02562 * 18 17 2 20 20 C 1.38106 * 120.26986 * 359.97438 * 19 18 17 21 21 C 1.50559 * 132.24598 * 179.97438 * 20 19 18 22 22 O 1.42642 * 109.37177 * 180.02562 * 21 20 19 23 Xx 1.42087 * 108.82954 * 359.97438 * 22 21 20 24 23 O 1.41998 * 126.47812 * 179.97438 * 23 22 21 25 24 C 1.39644 * 119.89095 * 359.97438 * 20 19 18 26 25 C 1.38797 * 120.26219 * 359.75980 * 25 20 19 27 26 H 0.97004 * 119.99337 * 184.63335 * 3 2 1 28 27 H 1.08005 * 120.00160 * 359.97438 * 5 4 3 29 28 H 1.08007 * 119.99005 * 179.72482 * 6 5 4 30 29 H 1.08995 * 109.47015 * 300.00388 * 9 8 7 31 30 H 1.09006 * 109.46875 * 59.99674 * 9 8 7 32 31 H 1.08006 * 119.98955 * 179.71985 * 15 7 6 33 32 H 1.07994 * 120.01327 * 179.97438 * 16 15 7 34 33 H 1.08001 * 119.89218 * 359.97438 * 18 17 2 35 34 H 1.07994 * 119.86317 * 179.97438 * 19 18 17 36 35 H 1.09007 * 109.50033 * 300.01460 * 21 20 19 37 36 H 1.08994 * 109.50117 * 60.07930 * 21 20 19 38 37 H 0.96704 * 113.99695 * 359.97438 * 24 23 22 39 38 H 1.08002 * 120.19717 * 180.24270 * 26 25 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 1.2157 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1929 2.3779 0.0981 5 6 -0.0518 2.5139 -0.5025 6 6 -0.7356 3.7099 -0.4103 7 6 -0.1843 4.7722 0.2912 8 8 -0.8607 5.9480 0.3860 9 6 -2.1354 6.0168 -0.2561 10 6 -2.7305 7.3851 -0.0459 11 7 -3.5128 7.7578 0.9514 12 7 -3.8069 9.0007 0.7739 13 7 -3.2401 9.4132 -0.3064 14 7 -2.5742 8.4393 -0.8267 15 6 1.0589 4.6371 0.8916 16 6 1.7464 3.4435 0.7957 17 6 1.9548 -1.2803 -0.0006 18 6 3.3517 -1.2833 -0.0011 19 6 4.0443 -2.4782 -0.0022 20 6 3.3616 -3.6787 -0.0022 21 6 3.8300 -5.1095 -0.0037 22 8 2.6983 -5.9778 -0.0036 23 8 0.1802 -5.6722 -0.0012 24 6 1.9652 -3.6851 -0.0006 25 6 1.2602 -2.4895 0.0061 26 1 2.8572 1.1685 -0.0679 27 1 -0.4826 1.6858 -1.0459 28 1 -1.7017 3.8172 -0.8812 29 1 -2.0147 5.8336 -1.3238 30 1 -2.7977 5.2627 0.1693 31 1 1.4896 5.4661 1.4337 32 1 2.7145 3.3387 1.2627 33 1 3.8920 -0.3482 -0.0015 34 1 5.1243 -2.4737 -0.0030 35 1 4.4307 -5.2948 -0.8943 36 1 4.4313 -5.2965 0.8860 37 1 0.1103 -6.6367 -0.0030 38 1 0.1802 -2.4957 0.0113 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019710645.mol2 39 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 18:19:45 Heat of formation + Delta-G solvation = 169.814602 kcal Electronic energy + Delta-G solvation = -28321.292576 eV Core-core repulsion = 23788.245710 eV Total energy + Delta-G solvation = -4533.046866 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.115 amu Computer time = 12.97 seconds Orbital eigenvalues (eV) -41.49650 -41.19123 -40.19392 -39.31294 -37.36563 -35.65282 -34.86493 -32.68255 -32.33504 -31.67985 -31.20584 -30.71930 -30.69553 -28.83434 -26.81159 -26.09028 -23.77256 -23.47400 -22.94350 -22.00938 -20.75253 -20.68966 -19.82185 -18.86602 -18.03170 -17.61722 -16.64807 -16.30276 -16.11035 -15.68511 -15.52491 -15.25614 -15.19304 -15.16535 -14.89005 -14.59822 -14.12901 -14.06424 -13.89560 -13.81832 -13.57539 -13.31512 -12.98815 -12.74620 -12.49815 -12.40583 -11.70690 -11.38818 -11.12497 -11.04391 -10.57637 -10.51599 -10.39322 -10.23830 -9.88271 -9.68626 -9.37274 -9.05952 -9.04915 -8.49306 -8.45186 -7.90792 -7.76874 -6.13705 -2.56238 -0.51996 -0.10788 1.20671 1.32597 1.85663 2.29562 2.65645 3.25213 3.27677 3.38708 3.64674 3.73632 3.76193 3.79268 4.19504 4.44312 4.55148 4.61496 4.76905 4.83040 4.86531 4.87206 4.91067 4.97388 5.07526 5.15335 5.24173 5.28828 5.37173 5.52046 5.60570 5.61307 5.82614 5.87478 6.03076 6.12020 6.25742 6.43809 6.72847 6.81023 6.82594 7.30091 7.45187 7.68950 7.86645 7.89507 8.45481 11.22197 Molecular weight = 339.12amu Principal moments of inertia in cm(-1) A = 0.030255 B = 0.001791 C = 0.001712 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 925.250176 B =15628.012521 C =16346.933139 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.502 6.502 2 C 0.559 3.441 3 N -0.654 5.654 4 C 0.077 3.923 5 C -0.071 4.071 6 C -0.196 4.196 7 C 0.144 3.856 8 O -0.304 6.304 9 C 0.183 3.817 10 C 0.043 3.957 11 N -0.368 5.368 12 N -0.190 5.190 13 N -0.190 5.190 14 N -0.368 5.368 15 C -0.141 4.141 16 C -0.095 4.095 17 C -0.094 4.094 18 C -0.068 4.068 19 C -0.102 4.102 20 C -0.051 4.051 21 C 0.086 3.914 22 O -0.447 6.447 23 O -0.543 6.543 24 C 0.247 3.753 25 C -0.066 4.066 26 H 0.408 0.592 27 H 0.140 0.860 28 H 0.136 0.864 29 H 0.072 0.928 30 H 0.072 0.928 31 H 0.136 0.864 32 H 0.130 0.870 33 H 0.156 0.844 34 H 0.171 0.829 35 H 0.076 0.924 36 H 0.077 0.923 37 H 0.357 0.643 38 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.002 -26.817 -1.339 35.356 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 -0.377 6.377 2 C 0.346 3.654 3 N -0.299 5.299 4 C -0.015 4.015 5 C -0.090 4.090 6 C -0.216 4.216 7 C 0.096 3.904 8 O -0.215 6.215 9 C 0.105 3.895 10 C -0.238 4.238 11 N -0.235 5.235 12 N -0.182 5.182 13 N -0.182 5.182 14 N -0.235 5.235 15 C -0.160 4.160 16 C -0.115 4.115 17 C -0.097 4.097 18 C -0.087 4.087 19 C -0.119 4.119 20 C -0.052 4.052 21 C 0.004 3.996 22 O -0.386 6.386 23 O -0.376 6.376 24 C 0.231 3.769 25 C -0.085 4.085 26 H 0.245 0.755 27 H 0.157 0.843 28 H 0.153 0.847 29 H 0.090 0.910 30 H 0.090 0.910 31 H 0.154 0.846 32 H 0.148 0.852 33 H 0.174 0.826 34 H 0.188 0.812 35 H 0.094 0.906 36 H 0.095 0.905 37 H 0.194 0.806 38 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 21.645 -25.166 -1.080 33.211 hybrid contribution 0.377 -1.989 -0.215 2.036 sum 22.022 -27.155 -1.294 34.986 Atomic orbital electron populations 1.90882 1.12818 1.86641 1.47317 1.17806 0.87266 0.82875 0.77499 1.43055 1.10455 1.03895 1.72526 1.17419 0.95195 0.85422 1.03427 1.20999 0.93534 0.97240 0.97275 1.21284 1.02383 0.93324 1.04570 1.19212 0.91847 0.85516 0.93796 1.86247 1.32734 1.30906 1.71656 1.20302 0.80816 0.92246 0.96148 1.24667 1.05856 0.96948 0.96287 1.74649 1.16789 1.07687 1.24360 1.77986 1.22739 1.03527 1.13946 1.77983 1.11110 1.22917 1.06206 1.74638 1.21854 0.97970 1.29072 1.20244 0.93565 0.98454 1.03758 1.20577 1.00422 0.92084 0.98387 1.19666 0.93003 0.90785 1.06272 1.21662 0.92464 0.99692 0.94842 1.21028 1.01788 0.88573 1.00546 1.23577 0.86677 0.98282 0.96699 1.20726 0.92984 0.84392 1.01492 1.94970 1.18889 1.27537 1.97224 1.93510 1.18488 1.25579 1.99989 1.30525 0.80020 0.60373 1.05968 1.21558 1.05342 0.85657 0.95935 0.75490 0.84270 0.84665 0.91018 0.90986 0.84609 0.85184 0.82637 0.81178 0.90627 0.90539 0.80600 0.80264 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 164. 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 -0.50 -6.09 13.78 5.31 0.07 -6.02 16 2 C 0.56 4.45 7.62 -12.34 -0.09 4.35 16 3 N -0.65 -4.24 5.29 -10.69 -0.06 -4.29 16 4 C 0.08 0.80 6.30 -83.65 -0.53 0.27 16 5 C -0.07 -0.89 8.69 -39.41 -0.34 -1.24 16 6 C -0.20 -2.83 9.03 -39.46 -0.36 -3.19 16 7 C 0.14 2.34 6.69 -39.22 -0.26 2.08 16 8 O -0.30 -6.31 10.12 -19.66 -0.20 -6.51 16 9 C 0.18 3.92 5.36 36.00 0.19 4.11 16 10 C 0.04 1.22 7.99 -156.72 -1.25 -0.04 16 11 N -0.37 -11.24 12.43 32.44 0.40 -10.83 16 12 N -0.19 -6.07 13.47 60.35 0.81 -5.25 16 13 N -0.19 -6.06 13.47 60.35 0.81 -5.25 16 14 N -0.37 -11.19 12.43 32.44 0.40 -10.79 16 15 C -0.14 -1.87 9.98 -39.46 -0.39 -2.26 16 16 C -0.09 -0.94 9.96 -39.41 -0.39 -1.33 16 17 C -0.09 -0.47 5.87 -104.98 -0.62 -1.09 16 18 C -0.07 -0.10 9.53 -39.09 -0.37 -0.47 16 19 C -0.10 -0.12 10.02 -39.68 -0.40 -0.52 16 20 C -0.05 -0.24 6.31 -104.21 -0.66 -0.90 16 21 C 0.09 0.56 7.74 35.94 0.28 0.84 16 22 O -0.45 -5.49 15.05 -56.57 -0.85 -6.34 16 23 O -0.54 -7.22 18.54 -56.57 -1.05 -8.27 16 24 C 0.25 1.88 10.26 -38.85 -0.40 1.48 16 25 C -0.07 -0.44 9.64 -38.92 -0.38 -0.82 16 26 H 0.41 0.89 6.86 -40.82 -0.28 0.61 16 27 H 0.14 1.76 6.22 -52.48 -0.33 1.43 16 28 H 0.14 1.87 6.29 -52.48 -0.33 1.53 16 29 H 0.07 1.37 7.65 -51.93 -0.40 0.97 16 30 H 0.07 1.40 7.67 -51.93 -0.40 1.00 16 31 H 0.14 1.69 8.06 -52.48 -0.42 1.27 16 32 H 0.13 0.81 8.06 -52.49 -0.42 0.39 16 33 H 0.16 -0.31 6.40 -52.49 -0.34 -0.65 16 34 H 0.17 -0.37 8.06 -52.49 -0.42 -0.80 16 35 H 0.08 0.36 8.14 -51.92 -0.42 -0.06 16 36 H 0.08 0.37 8.14 -51.93 -0.42 -0.05 16 37 H 0.36 3.56 9.30 45.56 0.42 3.99 16 38 H 0.18 1.35 7.65 -52.49 -0.40 0.95 16 LS Contribution 344.07 15.07 5.19 5.19 Total: -1.00 -41.91 344.07 -4.59 -46.50 By element: Atomic # 1 Polarization: 14.75 SS G_CDS: -4.16 Total: 10.59 kcal Atomic # 6 Polarization: 7.24 SS G_CDS: -5.97 Total: 1.28 kcal Atomic # 7 Polarization: -38.79 SS G_CDS: 2.38 Total: -36.42 kcal Atomic # 8 Polarization: -25.11 SS G_CDS: -2.03 Total: -27.14 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -41.91 -4.59 -46.50 kcal The number of atoms in the molecule is 38 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. REAL300019710645.mol2 39 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 216.318 kcal (2) G-P(sol) polarization free energy of solvation -41.909 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 174.409 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.594 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.503 kcal (6) G-S(sol) free energy of system = (1) + (5) 169.815 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.97 seconds