Wall clock time and date at job start Mon Jan 13 2020 22:29:26 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 C 2 2 O 1.42900 * 1 3 3 C 1.42904 * 113.99868 * 2 1 4 4 C 1.52998 * 109.47243 * 60.00196 * 3 2 1 5 5 C 1.50703 * 109.47258 * 300.00019 * 3 2 1 6 6 O 1.21917 * 119.99769 * 353.12451 * 5 3 2 7 7 O 1.21923 * 119.99582 * 173.12338 * 5 3 2 8 8 C 1.50701 * 109.47199 * 179.97438 * 3 2 1 9 9 O 1.21278 * 120.00577 * 232.89816 * 8 3 2 10 10 N 1.34786 * 119.99649 * 52.89911 * 8 3 2 11 11 C 1.46891 * 120.47302 * 175.50507 * 10 8 3 12 12 C 1.53324 * 108.76290 * 124.54130 * 11 10 8 13 13 C 1.52754 * 109.10166 * 52.53850 * 12 11 10 14 14 C 1.53412 * 113.47917 * 73.23310 * 13 12 11 15 15 C 1.53838 * 86.97378 * 89.37698 * 14 13 12 16 16 C 1.52993 * 113.60715 * 139.72242 * 15 14 13 17 Xx 1.57005 * 109.47146 * 175.00108 * 16 15 14 18 17 O 1.42004 * 119.99979 * 239.99797 * 17 16 15 19 18 O 1.42001 * 120.00114 * 60.00001 * 17 16 15 20 19 C 1.53391 * 113.52622 * 171.07395 * 13 12 11 21 20 C 1.52759 * 113.00505 * 302.21891 * 13 12 11 22 21 C 1.46879 * 120.47320 * 355.53103 * 10 8 3 23 22 H 1.09002 * 109.46826 * 59.99413 * 1 2 3 24 23 H 1.08995 * 109.46792 * 180.02562 * 1 2 3 25 24 H 1.09001 * 109.47152 * 299.99991 * 1 2 3 26 25 H 1.08999 * 109.47224 * 174.44234 * 4 3 2 27 26 H 1.09000 * 109.46908 * 294.44287 * 4 3 2 28 27 H 1.09004 * 109.46992 * 54.43830 * 4 3 2 29 28 H 1.08998 * 109.58424 * 4.75714 * 11 10 8 30 29 H 1.09000 * 109.70367 * 244.39720 * 11 10 8 31 30 H 1.09000 * 109.52875 * 292.64878 * 12 11 10 32 31 H 1.08996 * 109.59060 * 172.46298 * 12 11 10 33 32 H 1.09006 * 113.63694 * 334.85455 * 14 13 12 34 33 H 1.09004 * 113.63519 * 203.89882 * 14 13 12 35 34 H 1.09008 * 113.60475 * 270.51050 * 15 14 13 36 35 H 1.09000 * 109.47607 * 55.00359 * 16 15 14 37 36 H 1.08998 * 109.47469 * 294.99530 * 16 15 14 38 37 H 0.96699 * 114.00088 * 180.02562 * 18 17 16 39 38 H 0.96703 * 113.99836 * 359.97438 * 19 17 16 40 39 H 1.08999 * 113.62821 * 156.14873 * 20 13 12 41 40 H 1.08996 * 113.63526 * 25.18626 * 20 13 12 42 41 H 1.08993 * 109.53319 * 177.66741 * 21 13 12 43 42 H 1.09002 * 109.53290 * 297.88921 * 21 13 12 44 43 H 1.08995 * 109.58803 * 355.24115 * 22 10 8 45 44 H 1.08998 * 109.58736 * 115.52412 * 22 10 8 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 1.5588 2.0648 1.2492 5 6 1.5655 2.0534 -1.2305 6 8 0.9241 1.4796 -2.0940 7 8 1.8473 3.2323 -1.3623 8 6 3.5125 1.1866 0.0006 9 8 4.1668 1.7704 0.8384 10 7 4.1291 0.4313 -0.9300 11 6 5.5956 0.3860 -1.0005 12 6 6.0491 -1.0755 -0.9037 13 6 5.3017 -1.9011 -1.9493 14 6 5.7857 -1.6534 -3.3838 15 6 6.8028 -2.7834 -3.1489 16 6 6.9822 -3.7069 -4.3555 17 8 9.2772 -4.7834 -4.8893 18 8 8.0108 -5.6308 -2.9586 19 6 5.8310 -3.3338 -2.0908 20 6 3.7837 -1.8239 -1.7973 21 6 3.3442 -0.3578 -1.8884 22 1 -0.3633 0.5139 -0.8900 23 1 -0.3633 -1.0276 0.0005 24 1 -0.3633 0.5138 0.8900 25 1 2.0783 3.0216 1.3004 26 1 0.4836 2.2372 1.2009 27 1 1.7929 1.4763 2.1364 28 1 6.0189 0.9556 -0.1733 29 1 5.9313 0.8109 -1.9465 30 1 5.8273 -1.4606 0.0915 31 1 7.1215 -1.1384 -1.0882 32 1 6.2447 -0.6752 -3.5274 33 1 5.0397 -1.8878 -4.1433 34 1 7.7506 -2.4385 -2.7355 35 1 7.2465 -3.1138 -5.2309 36 1 6.0512 -4.2409 -4.5459 37 1 9.9259 -5.4512 -4.6282 38 1 7.1939 -5.5261 -2.4519 39 1 5.0975 -4.0328 -2.4928 40 1 6.3265 -3.7072 -1.1946 41 1 3.3081 -2.3970 -2.5931 42 1 3.4930 -2.2319 -0.8292 43 1 2.2845 -0.2782 -1.6461 44 1 3.5172 0.0157 -2.8977 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850807.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 22:29:26 Heat of formation + Delta-G solvation = -97.084352 kcal Electronic energy + Delta-G solvation = -29112.119047 eV Core-core repulsion = 24879.260241 eV Total energy + Delta-G solvation = -4232.858806 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.180 amu Computer time = 2.26 seconds Orbital eigenvalues (eV) -41.13220 -39.70465 -37.68518 -35.97385 -35.87146 -32.61937 -32.05343 -31.67589 -31.45067 -31.21520 -30.15448 -27.97406 -26.48876 -26.38702 -24.16051 -23.58727 -22.53441 -21.03137 -19.90441 -18.53093 -17.83165 -16.90390 -16.11222 -15.84121 -15.60208 -15.04020 -14.89031 -14.85542 -14.42575 -14.32743 -14.09375 -13.86670 -13.72524 -13.38444 -13.29037 -12.97420 -12.91098 -12.68954 -12.63123 -12.17729 -12.02390 -11.90803 -11.67417 -11.57063 -11.45006 -11.32038 -11.04265 -10.63153 -10.54628 -10.52504 -10.24440 -10.18946 -9.89787 -9.62226 -8.97168 -8.77022 -8.19668 -7.91785 -7.78415 -7.10156 -5.40574 -1.41217 3.12790 3.45365 3.52061 3.61021 3.79251 3.98385 4.14075 4.34055 4.42248 4.49682 4.82567 5.03303 5.05588 5.08807 5.18249 5.23390 5.27107 5.42253 5.48264 5.53626 5.60663 5.70778 5.78457 5.86773 5.88337 5.94078 5.94611 6.03951 6.07838 6.14054 6.17022 6.40021 6.45190 6.49788 6.66675 6.71918 6.84156 7.12342 7.41535 7.73437 7.73911 7.87603 8.74476 10.13653 10.53413 Molecular weight = 301.18amu Principal moments of inertia in cm(-1) A = 0.025912 B = 0.003978 C = 0.003893 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1080.301572 B = 7037.631188 C = 7190.080773 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.020 3.980 2 O -0.368 6.368 3 C 0.022 3.978 4 C -0.139 4.139 5 C 0.491 3.509 6 O -0.669 6.669 7 O -0.673 6.673 8 C 0.561 3.439 9 O -0.547 6.547 10 N -0.601 5.601 11 C 0.109 3.891 12 C -0.109 4.109 13 C -0.073 4.073 14 C -0.101 4.101 15 C -0.170 4.170 16 C 0.316 3.684 17 O -0.649 6.649 18 O -0.706 6.706 19 C -0.129 4.129 20 C -0.112 4.112 21 C 0.092 3.908 22 H 0.079 0.921 23 H 0.072 0.928 24 H 0.028 0.972 25 H 0.076 0.924 26 H 0.056 0.944 27 H 0.052 0.948 28 H 0.092 0.908 29 H 0.062 0.938 30 H 0.075 0.925 31 H 0.075 0.925 32 H 0.094 0.906 33 H 0.098 0.902 34 H 0.135 0.865 35 H 0.137 0.863 36 H 0.131 0.869 37 H 0.342 0.658 38 H 0.305 0.695 39 H 0.095 0.905 40 H 0.086 0.914 41 H 0.074 0.926 42 H 0.074 0.926 43 H 0.139 0.861 44 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.714 -9.784 -2.035 10.661 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 C -0.076 4.076 2 O -0.288 6.288 3 C -0.022 4.022 4 C -0.197 4.197 5 C 0.324 3.676 6 O -0.584 6.584 7 O -0.588 6.588 8 C 0.350 3.650 9 O -0.425 6.425 10 N -0.335 5.335 11 C -0.013 4.013 12 C -0.148 4.148 13 C -0.073 4.073 14 C -0.139 4.139 15 C -0.188 4.188 16 C 0.270 3.730 17 O -0.481 6.481 18 O -0.528 6.528 19 C -0.166 4.166 20 C -0.150 4.150 21 C -0.030 4.030 22 H 0.098 0.902 23 H 0.090 0.910 24 H 0.047 0.953 25 H 0.095 0.905 26 H 0.075 0.925 27 H 0.071 0.929 28 H 0.110 0.890 29 H 0.081 0.919 30 H 0.094 0.906 31 H 0.093 0.907 32 H 0.113 0.887 33 H 0.116 0.884 34 H 0.153 0.847 35 H 0.155 0.845 36 H 0.148 0.852 37 H 0.177 0.823 38 H 0.135 0.865 39 H 0.113 0.887 40 H 0.105 0.895 41 H 0.092 0.908 42 H 0.093 0.907 43 H 0.157 0.843 44 H 0.074 0.926 Dipole moment (debyes) X Y Z Total from point charges 4.199 -9.000 -2.521 10.247 hybrid contribution 0.279 -0.711 0.720 1.049 sum 4.478 -9.711 -1.802 10.845 Atomic orbital electron populations 1.22914 0.81348 1.01450 1.01878 1.87690 1.20347 1.25988 1.94740 1.23197 0.90120 0.86334 1.02584 1.21843 1.00922 1.01348 0.95573 1.18268 0.79990 0.85837 0.83487 1.90605 1.49492 1.73526 1.44810 1.90712 1.65867 1.20192 1.81990 1.19966 0.88861 0.76904 0.79287 1.90580 1.66636 1.46928 1.38320 1.47858 1.05725 1.46279 1.33594 1.21498 0.81243 0.95885 1.02719 1.21722 0.99025 0.95151 0.98862 1.21510 0.96953 0.95074 0.93740 1.23314 0.95438 0.96047 0.99066 1.23989 1.01473 0.96266 0.97106 1.32077 0.68997 0.73806 0.98126 1.93358 1.41568 1.58786 1.54341 1.94042 1.37603 1.66099 1.55084 1.23307 0.97164 0.96864 0.99263 1.21841 0.92206 0.97925 1.03014 1.22276 1.00558 0.88327 0.91867 0.90248 0.90979 0.95326 0.90499 0.92542 0.92850 0.88985 0.91928 0.90610 0.90674 0.88703 0.88370 0.84750 0.84489 0.85159 0.82335 0.86451 0.88679 0.89501 0.90759 0.90694 0.84335 0.92561 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 C 0.02 0.38 10.15 101.05 1.03 1.41 16 2 O -0.37 -7.93 7.53 -54.98 -0.41 -8.35 16 3 C 0.02 0.55 0.63 -92.92 -0.06 0.49 16 4 C -0.14 -3.15 7.31 37.16 0.27 -2.88 16 5 C 0.49 14.47 5.49 36.01 0.20 14.67 16 6 O -0.67 -20.14 13.90 -26.60 -0.37 -20.51 16 7 O -0.67 -22.55 17.70 -20.23 -0.36 -22.91 16 8 C 0.56 13.19 6.69 -10.98 -0.07 13.12 16 9 O -0.55 -13.62 15.26 5.56 0.08 -13.54 16 10 N -0.60 -11.44 2.94 -172.68 -0.51 -11.94 16 11 C 0.11 1.61 6.29 -3.66 -0.02 1.59 16 12 C -0.11 -1.15 5.20 -26.69 -0.14 -1.29 16 13 C -0.07 -0.63 0.75 -154.34 -0.12 -0.75 16 14 C -0.10 -0.60 6.42 -26.08 -0.17 -0.77 16 15 C -0.17 -0.91 3.81 -89.74 -0.34 -1.25 16 16 C 0.32 1.57 8.89 37.15 0.33 1.90 16 17 O -0.65 -10.80 17.78 -57.73 -1.03 -11.83 16 18 O -0.71 -11.83 17.73 -57.73 -1.02 -12.86 16 19 C -0.13 -0.81 5.54 -26.08 -0.14 -0.95 16 20 C -0.11 -1.29 5.25 -26.69 -0.14 -1.43 16 21 C 0.09 1.58 5.30 -3.67 -0.02 1.56 16 22 H 0.08 1.76 5.66 -51.93 -0.29 1.47 16 23 H 0.07 1.11 8.14 -51.93 -0.42 0.69 16 24 H 0.03 0.51 6.54 -51.93 -0.34 0.17 16 25 H 0.08 1.86 7.81 -51.93 -0.41 1.45 16 26 H 0.06 1.20 6.85 -51.93 -0.36 0.84 16 27 H 0.05 1.08 8.14 -51.93 -0.42 0.66 16 28 H 0.09 1.49 6.97 -51.93 -0.36 1.13 16 29 H 0.06 0.83 7.42 -51.93 -0.39 0.44 16 30 H 0.08 0.89 8.14 -51.93 -0.42 0.46 16 31 H 0.07 0.63 7.30 -51.93 -0.38 0.25 16 32 H 0.09 0.60 7.33 -51.93 -0.38 0.22 16 33 H 0.10 0.42 8.03 -51.93 -0.42 0.00 16 34 H 0.13 0.85 7.61 -51.92 -0.39 0.46 16 35 H 0.14 0.34 8.14 -51.93 -0.42 -0.08 16 36 H 0.13 0.19 7.84 -51.93 -0.41 -0.22 16 37 H 0.34 5.34 9.20 45.56 0.42 5.76 16 38 H 0.30 3.85 7.65 45.56 0.35 4.19 16 39 H 0.09 0.45 7.85 -51.93 -0.41 0.04 16 40 H 0.09 0.63 8.09 -51.93 -0.42 0.21 16 41 H 0.07 0.69 8.12 -51.93 -0.42 0.27 16 42 H 0.07 0.96 8.14 -51.93 -0.42 0.53 16 43 H 0.14 2.91 3.21 -51.93 -0.17 2.74 16 44 H 0.06 0.96 8.06 -51.93 -0.42 0.55 16 LS Contribution 342.81 15.07 5.17 5.17 Total: -1.00 -43.98 342.81 -5.15 -49.13 By element: Atomic # 1 Polarization: 29.54 SS G_CDS: -7.30 Total: 22.24 kcal Atomic # 6 Polarization: 24.80 SS G_CDS: 0.60 Total: 25.40 kcal Atomic # 7 Polarization: -11.44 SS G_CDS: -0.51 Total: -11.94 kcal Atomic # 8 Polarization: -86.89 SS G_CDS: -3.11 Total: -89.99 kcal Total LS contribution 5.17 Total: 5.17 kcal Total: -43.98 -5.15 -49.13 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. REAL300009850807.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 -47.951 kcal (2) G-P(sol) polarization free energy of solvation -43.985 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -91.936 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.149 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.133 kcal (6) G-S(sol) free energy of system = (1) + (5) -97.084 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.26 seconds