Wall clock time and date at job start Mon Jan 13 2020 22:49:43 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 N 1.46493 * 1 3 3 N 1.28467 * 125.05342 * 2 1 4 4 C 1.32085 * 110.47001 * 180.27338 * 3 2 1 5 5 C 1.47418 * 126.28852 * 179.74916 * 4 3 2 6 6 O 1.22303 * 120.00070 * 179.97438 * 5 4 3 7 7 O 1.22309 * 119.99705 * 359.95791 * 5 4 3 8 8 C 1.41040 * 107.41917 * 359.71493 * 4 3 2 9 9 C 1.36790 * 125.05108 * 179.78112 * 2 1 3 10 10 C 1.47215 * 126.62727 * 0.02562 * 9 2 1 11 11 O 1.21615 * 119.99933 * 352.82790 * 10 9 2 12 12 N 1.34773 * 119.99980 * 172.83088 * 10 9 2 13 13 C 1.47535 * 125.66030 * 354.50945 * 12 10 9 14 14 C 1.55135 * 104.99859 * 203.90833 * 13 12 10 15 15 C 1.53951 * 101.42402 * 324.25864 * 14 13 12 16 16 C 1.52514 * 115.78256 * 264.92305 * 15 14 13 17 17 C 1.54017 * 86.67834 * 217.22610 * 16 15 14 18 18 C 1.52994 * 113.57449 * 139.07978 * 17 16 15 19 Xx 1.57002 * 109.46930 * 176.40499 * 18 17 16 20 19 O 1.42001 * 119.99965 * 180.02562 * 19 18 17 21 20 O 1.42001 * 120.00341 * 359.97438 * 19 18 17 22 21 C 1.52653 * 115.85661 * 163.34546 * 15 14 13 23 22 C 1.47340 * 125.65952 * 174.49315 * 12 10 9 24 23 H 1.08997 * 109.47592 * 264.65305 * 1 2 3 25 24 H 1.09002 * 109.47209 * 24.65163 * 1 2 3 26 25 H 1.08997 * 109.47131 * 144.64823 * 1 2 3 27 26 H 1.08004 * 127.25906 * 179.97438 * 8 4 3 28 27 H 1.08999 * 110.33602 * 322.79532 * 13 12 10 29 28 H 1.09000 * 110.33133 * 85.02980 * 13 12 10 30 29 H 1.09000 * 111.03736 * 206.21789 * 14 13 12 31 30 H 1.09006 * 111.03380 * 82.29312 * 14 13 12 32 31 H 1.08991 * 113.67791 * 102.77737 * 16 15 14 33 32 H 1.09004 * 113.76253 * 331.67950 * 16 15 14 34 33 H 1.09006 * 113.57232 * 269.78409 * 17 16 15 35 34 H 1.08997 * 109.47510 * 296.40112 * 18 17 16 36 35 H 1.09003 * 109.46862 * 56.40849 * 18 17 16 37 36 H 0.96699 * 113.99717 * 179.97438 * 20 19 18 38 37 H 0.96690 * 114.00346 * 179.97438 * 21 19 18 39 38 H 1.08997 * 113.68141 * 28.28951 * 22 15 14 40 39 H 1.09002 * 113.72498 * 257.12777 * 22 15 14 41 40 H 1.08998 * 109.97856 * 58.70135 * 23 12 10 42 41 H 1.08998 * 110.00875 * 297.43739 * 23 12 10 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 7 1.4649 0.0000 0.0000 3 7 2.2028 1.0517 0.0000 4 6 3.4811 0.7191 -0.0059 5 6 4.6246 1.6494 -0.0130 6 8 5.7674 1.2137 -0.0176 7 8 4.4305 2.8570 -0.0146 8 6 3.5509 -0.6896 -0.0033 9 6 2.2505 -1.1198 0.0043 10 6 1.7878 -2.5173 0.0091 11 8 0.6046 -2.7656 0.1410 12 7 2.6753 -3.5216 -0.1327 13 6 4.1150 -3.3637 -0.4139 14 6 4.5434 -4.6994 -1.0766 15 6 3.6723 -5.7125 -0.3116 16 6 4.3344 -6.3854 0.8862 17 6 3.5771 -7.6616 0.4743 18 6 4.4141 -8.9364 0.5972 19 8 4.0836 -11.4869 0.2871 20 8 2.1644 -10.0031 -0.1183 21 6 3.5322 -7.0896 -0.9551 22 6 2.3690 -4.9593 -0.0322 23 1 -0.3634 -0.0958 1.0231 24 1 -0.3634 0.9340 -0.4286 25 1 -0.3633 -0.8382 -0.5946 26 1 4.4418 -1.3001 -0.0071 27 1 4.2782 -2.5316 -1.0987 28 1 4.6669 -3.2065 0.5128 29 1 5.6036 -4.8942 -0.9147 30 1 4.3047 -4.7027 -2.1402 31 1 4.0177 -5.9792 1.8468 32 1 5.4175 -6.4715 0.7985 33 1 2.5948 -7.7544 0.9377 34 1 5.2578 -8.8849 -0.0909 35 1 4.7833 -9.0315 1.6184 36 1 3.4605 -12.1888 0.0542 37 1 1.6994 -10.8268 -0.3186 38 1 4.3870 -7.3755 -1.5680 39 1 2.5776 -7.2435 -1.4583 40 1 1.6154 -5.2320 -0.7710 41 1 2.0102 -5.1950 0.9697 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 REAL300009850866.mol2 42 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 22:49:43 Heat of formation + Delta-G solvation = 38.485229 kcal Electronic energy + Delta-G solvation = -27707.669789 eV Core-core repulsion = 23439.379289 eV Total energy + Delta-G solvation = -4268.290500 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.155 amu Computer time = 0.99 seconds Orbital eigenvalues (eV) -41.94507 -41.32306 -39.00264 -36.80443 -36.44343 -32.74874 -32.30167 -31.96685 -31.69743 -31.28579 -30.53035 -29.61820 -27.00937 -26.78329 -26.66753 -24.32251 -22.03438 -21.83454 -21.28470 -19.99106 -19.24859 -17.69936 -16.85021 -16.68912 -16.24694 -16.14431 -15.60527 -15.13753 -15.02095 -14.76951 -14.45862 -14.21160 -13.94038 -13.87678 -13.74369 -13.66983 -13.17163 -13.11358 -13.07555 -12.72277 -12.65632 -12.37816 -12.35280 -12.06641 -12.04543 -11.77756 -11.43712 -11.00665 -10.87781 -10.16247 -10.02840 -9.93340 -9.89618 -8.94407 -8.91104 -8.58430 -8.22739 -7.75464 -7.60702 -7.51072 -5.29066 -1.66955 1.62277 2.48414 3.04265 3.15581 3.21877 3.30581 3.39645 3.44484 3.65307 3.75132 3.81595 4.08734 4.29030 4.48331 4.67854 4.72926 4.82931 4.88762 4.96217 5.00348 5.19284 5.30980 5.33068 5.38920 5.41903 5.44493 5.51176 5.58784 5.67275 5.68367 5.72378 5.81403 6.02096 6.04694 6.33049 6.38760 7.15388 7.23510 7.35065 7.53378 7.71587 8.01975 8.72728 10.34193 10.84711 Molecular weight = 309.16amu Principal moments of inertia in cm(-1) A = 0.023275 B = 0.003168 C = 0.002853 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1202.738231 B = 8836.262897 C = 9813.052795 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.095 3.905 2 N -0.273 5.273 3 N -0.234 5.234 4 C -0.017 4.017 5 C 0.561 3.439 6 O -0.681 6.681 7 O -0.671 6.671 8 C -0.155 4.155 9 C -0.072 4.072 10 C 0.617 3.383 11 O -0.548 6.548 12 N -0.610 5.610 13 C 0.085 3.915 14 C -0.118 4.118 15 C -0.095 4.095 16 C -0.089 4.089 17 C -0.171 4.171 18 C 0.387 3.613 19 O -0.740 6.740 20 O -0.710 6.710 21 C -0.111 4.111 22 C 0.137 3.863 23 H 0.078 0.922 24 H 0.091 0.909 25 H 0.096 0.904 26 H 0.167 0.833 27 H 0.098 0.902 28 H 0.080 0.920 29 H 0.092 0.908 30 H 0.087 0.913 31 H 0.101 0.899 32 H 0.104 0.896 33 H 0.144 0.856 34 H 0.139 0.861 35 H 0.137 0.863 36 H 0.326 0.674 37 H 0.326 0.674 38 H 0.099 0.901 39 H 0.092 0.908 40 H 0.079 0.921 41 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.114 -21.461 0.262 21.566 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 -0.046 4.046 2 N -0.064 5.064 3 N -0.072 5.072 4 C -0.176 4.176 5 C 0.393 3.607 6 O -0.594 6.594 7 O -0.583 6.583 8 C -0.184 4.184 9 C -0.198 4.198 10 C 0.407 3.593 11 O -0.426 6.426 12 N -0.344 5.344 13 C -0.037 4.037 14 C -0.156 4.156 15 C -0.096 4.096 16 C -0.126 4.126 17 C -0.189 4.189 18 C 0.345 3.655 19 O -0.570 6.570 20 O -0.540 6.540 21 C -0.148 4.148 22 C 0.015 3.985 23 H 0.096 0.904 24 H 0.109 0.891 25 H 0.114 0.886 26 H 0.184 0.816 27 H 0.116 0.884 28 H 0.099 0.901 29 H 0.111 0.889 30 H 0.106 0.894 31 H 0.119 0.881 32 H 0.123 0.877 33 H 0.162 0.838 34 H 0.156 0.844 35 H 0.155 0.845 36 H 0.160 0.840 37 H 0.160 0.840 38 H 0.118 0.882 39 H 0.111 0.889 40 H 0.098 0.902 41 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges -2.452 -19.080 0.692 19.250 hybrid contribution -0.852 -2.421 -0.281 2.582 sum -3.304 -21.502 0.410 21.758 Atomic orbital electron populations 1.22090 0.73693 1.04712 1.04073 1.45928 1.07465 1.01935 1.51062 1.73921 1.04696 1.11269 1.17302 1.25668 0.93432 0.95482 1.03013 1.15733 0.83266 0.84715 0.76943 1.90740 1.23258 1.82461 1.62968 1.90760 1.88751 1.17873 1.60935 1.22577 0.95057 0.95924 1.04875 1.20649 0.92080 0.88660 1.18415 1.16568 0.84255 0.82646 0.75792 1.90758 1.15777 1.84640 1.51430 1.48039 1.09390 1.05344 1.71622 1.22919 0.80493 0.99008 1.01277 1.22710 0.99738 0.92841 1.00273 1.21909 0.96387 0.94911 0.96351 1.23159 1.00476 0.88454 1.00552 1.24144 1.04126 0.88466 1.02171 1.31981 0.77110 0.54172 1.02284 1.93415 1.36522 1.32847 1.94239 1.93450 1.39734 1.25988 1.94824 1.23016 1.05120 0.92287 0.94400 1.21490 0.95252 0.79268 1.02532 0.90353 0.89067 0.88576 0.81585 0.88378 0.90144 0.88910 0.89446 0.88055 0.87716 0.83805 0.84357 0.84484 0.83983 0.83978 0.88250 0.88947 0.90230 0.90795 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 0.09 1.46 10.55 59.84 0.63 2.09 16 2 N -0.27 -5.66 3.75 -64.20 -0.24 -5.90 16 3 N -0.23 -5.95 11.96 33.30 0.40 -5.55 16 4 C -0.02 -0.48 7.10 -82.96 -0.59 -1.07 16 5 C 0.56 18.70 8.06 34.47 0.28 18.98 16 6 O -0.68 -23.41 17.81 -20.55 -0.37 -23.77 16 7 O -0.67 -24.46 17.99 -20.55 -0.37 -24.83 16 8 C -0.15 -3.34 9.01 -38.98 -0.35 -3.70 16 9 C -0.07 -1.41 6.84 -82.47 -0.56 -1.97 16 10 C 0.62 10.07 7.81 -12.62 -0.10 9.97 16 11 O -0.55 -9.69 15.22 5.26 0.08 -9.61 16 12 N -0.61 -7.31 3.34 -172.13 -0.57 -7.89 16 13 C 0.09 0.84 5.13 -2.35 -0.01 0.82 16 14 C -0.12 -0.65 6.44 -25.11 -0.16 -0.81 16 15 C -0.09 -0.44 0.92 -154.41 -0.14 -0.58 16 16 C -0.09 -0.14 6.89 -26.45 -0.18 -0.32 16 17 C -0.17 -0.49 3.18 -89.58 -0.28 -0.77 16 18 C 0.39 0.95 9.52 37.15 0.35 1.30 16 19 O -0.74 -11.12 17.78 -57.73 -1.03 -12.14 16 20 O -0.71 -9.82 16.57 -57.73 -0.96 -10.78 16 21 C -0.11 -0.43 6.98 -26.37 -0.18 -0.61 16 22 C 0.14 1.17 6.24 -3.53 -0.02 1.15 16 23 H 0.08 1.09 8.14 -51.93 -0.42 0.67 16 24 H 0.09 1.25 8.14 -51.93 -0.42 0.83 16 25 H 0.10 1.38 6.79 -51.93 -0.35 1.02 16 26 H 0.17 3.10 4.91 -52.48 -0.26 2.84 16 27 H 0.10 1.17 5.94 -51.93 -0.31 0.86 16 28 H 0.08 0.74 7.76 -51.93 -0.40 0.34 16 29 H 0.09 0.30 7.98 -51.93 -0.41 -0.11 16 30 H 0.09 0.51 8.14 -51.93 -0.42 0.09 16 31 H 0.10 0.19 8.03 -51.93 -0.42 -0.23 16 32 H 0.10 -0.11 7.99 -51.93 -0.41 -0.53 16 33 H 0.14 0.72 7.78 -51.93 -0.40 0.31 16 34 H 0.14 -0.14 7.88 -51.93 -0.41 -0.55 16 35 H 0.14 -0.14 8.14 -51.93 -0.42 -0.57 16 36 H 0.33 4.36 8.90 45.56 0.41 4.77 16 37 H 0.33 4.16 8.90 45.56 0.41 4.57 16 38 H 0.10 0.21 7.92 -51.93 -0.41 -0.20 16 39 H 0.09 0.56 8.01 -51.93 -0.42 0.15 16 40 H 0.08 0.75 7.99 -51.93 -0.41 0.33 16 41 H 0.07 0.62 7.89 -51.93 -0.41 0.21 16 LS Contribution 346.32 15.07 5.22 5.22 Total: -1.00 -50.89 346.32 -5.08 -55.97 By element: Atomic # 1 Polarization: 20.72 SS G_CDS: -5.91 Total: 14.81 kcal Atomic # 6 Polarization: 25.81 SS G_CDS: -1.33 Total: 24.48 kcal Atomic # 7 Polarization: -18.92 SS G_CDS: -0.42 Total: -19.34 kcal Atomic # 8 Polarization: -78.50 SS G_CDS: -2.64 Total: -81.14 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -50.89 -5.08 -55.97 kcal The number of atoms in the molecule is 41 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. REAL300009850866.mol2 42 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 94.458 kcal (2) G-P(sol) polarization free energy of solvation -50.894 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 43.564 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.078 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.973 kcal (6) G-S(sol) free energy of system = (1) + (5) 38.485 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.99 seconds