Wall clock time and date at job start Tue Jan 14 2020 11:33:02 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 1.21925 * 1 3 3 O 1.21925 * 120.00001 * 2 1 4 4 C 1.50703 * 119.99927 * 180.02562 * 2 1 3 5 5 C 1.52995 * 119.68000 * 254.51660 * 4 2 1 6 6 C 1.52998 * 60.00186 * 237.83912 * 5 4 2 7 7 H 1.09005 * 119.68233 * 122.16198 * 6 5 4 8 8 C 1.53004 * 119.22019 * 288.84079 * 6 5 4 9 9 H 1.08997 * 113.15134 * 170.33891 * 8 6 5 10 10 N 1.46494 * 113.13135 * 299.75786 * 8 6 5 11 11 C 1.34783 * 119.99929 * 205.02080 * 10 8 6 12 12 O 1.21580 * 119.99730 * 359.72385 * 11 10 8 13 13 N 1.34772 * 119.99839 * 179.97438 * 11 10 8 14 14 C 1.39193 * 119.99844 * 175.45453 * 13 11 10 15 15 C 1.35163 * 120.00307 * 34.99015 * 14 13 11 16 16 C 1.40128 * 122.27494 * 179.82285 * 15 14 13 17 17 C 1.34674 * 122.50288 * 0.43972 * 16 15 14 18 18 C 1.47640 * 120.35769 * 359.79205 * 17 16 15 19 19 C 1.48114 * 117.49712 * 0.02562 * 18 17 16 20 20 N 1.32252 * 116.67599 * 179.97438 * 19 18 17 21 Xx 1.67109 * 100.49859 * 0.02562 * 20 19 18 22 21 N 1.32729 * 125.97481 * 179.97438 * 18 17 16 23 22 C 1.53001 * 89.99917 * 55.04575 * 8 6 5 24 23 H 1.09000 * 117.49762 * 345.32504 * 5 4 2 25 24 H 1.08993 * 117.50143 * 130.34863 * 5 4 2 26 25 H 0.97003 * 120.00536 * 25.01884 * 10 8 6 27 26 H 0.96998 * 120.00730 * 355.45918 * 13 11 10 28 27 H 1.07997 * 118.86394 * 0.02562 * 15 14 13 29 28 H 1.08000 * 118.74643 * 180.25204 * 16 15 14 30 29 H 1.08009 * 119.81844 * 179.80964 * 17 16 15 31 30 H 1.09001 * 113.13366 * 115.28877 * 23 8 6 32 31 H 1.08996 * 113.13407 * 244.71399 * 23 8 6 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 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.6588 -1.7844 1.2802 6 6 3.4776 -1.5813 0.0038 7 1 4.3223 -0.8923 0.0083 8 6 3.3016 -2.5589 -1.1599 9 1 3.7996 -2.2324 -2.0729 10 7 3.6320 -3.9413 -0.8052 11 6 4.0182 -4.8086 -1.7619 12 8 4.0875 -4.4450 -2.9200 13 7 4.3226 -6.0803 -1.4354 14 6 4.6296 -7.0006 -2.4336 15 6 5.2991 -6.6018 -3.5379 16 6 5.6358 -7.4881 -4.5697 17 6 5.3090 -8.7942 -4.5371 18 6 4.5721 -9.3505 -3.3851 19 6 4.2156 -8.4214 -2.2881 20 7 3.5553 -8.9366 -1.2646 21 7 4.1944 -10.6144 -3.2377 22 6 1.7968 -2.2828 -1.1643 23 1 2.7897 -1.0586 2.0828 24 1 2.4698 -2.8093 1.5991 25 1 3.5729 -4.2325 0.1182 26 1 4.3278 -6.3543 -0.5050 27 1 5.5874 -5.5648 -3.6267 28 1 6.1753 -7.1088 -5.4249 29 1 5.5879 -9.4382 -5.3582 30 1 1.4524 -1.8013 -2.0796 31 1 1.2002 -3.1567 -0.9028 RHF calculation, no. of doubly occupied orbitals= 51 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 REAL300013458652.mol2 32 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:33:02 Heat of formation + Delta-G solvation = 118.058371 kcal Electronic energy + Delta-G solvation = -21262.199558 eV Core-core repulsion = 17664.888256 eV Total energy + Delta-G solvation = -3597.311302 eV No. of doubly occupied orbitals = 51 Molecular weight (most abundant/longest-lived isotopes) = 271.097 amu Computer time = 3.90 seconds Orbital eigenvalues (eV) -41.13137 -39.90410 -38.62169 -36.36174 -35.38835 -34.53973 -33.79965 -32.20953 -31.96583 -29.17477 -28.32279 -25.91316 -24.85352 -22.59565 -21.47713 -21.41208 -20.47651 -19.68450 -18.80466 -17.35315 -16.89404 -16.31036 -16.03566 -15.53409 -15.32040 -15.02232 -14.44548 -14.20919 -14.07915 -13.78307 -13.31470 -13.06085 -12.67379 -12.60894 -12.42516 -12.20319 -11.76825 -11.70914 -11.57328 -11.23192 -10.86200 -10.43721 -10.22104 -9.72839 -9.08439 -8.60871 -8.36431 -8.21322 -7.66295 -7.56051 -7.08985 -2.02720 -0.60661 1.28082 1.56254 2.12182 2.74967 3.10530 3.39466 3.80833 4.02531 4.03036 4.19255 4.62614 4.67120 4.75258 5.09797 5.16383 5.24018 5.44563 5.47435 5.57707 5.72539 5.78058 5.92425 5.97237 5.99064 6.04684 6.08342 6.23106 6.32929 6.44209 6.49559 6.67158 6.69803 6.89818 7.03384 7.62427 8.19874 10.50224 10.94229 Molecular weight = 271.10amu Principal moments of inertia in cm(-1) A = 0.040139 B = 0.003873 C = 0.003745 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 697.416432 B = 7226.881893 C = 7474.895576 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.687 6.687 2 C 0.531 3.469 3 O -0.692 6.692 4 C -0.188 4.188 5 C -0.106 4.106 6 C -0.209 4.209 7 H 0.115 0.885 8 C 0.181 3.819 9 H 0.118 0.882 10 N -0.715 5.715 11 C 0.704 3.296 12 O -0.563 6.563 13 N -0.670 5.670 14 C 0.228 3.772 15 C -0.128 4.128 16 C -0.021 4.021 17 C -0.110 4.110 18 C 0.186 3.814 19 C 0.150 3.850 20 N -0.365 5.365 21 N -0.307 5.307 22 C -0.093 4.093 23 H 0.110 0.890 24 H 0.076 0.924 25 H 0.400 0.600 26 H 0.413 0.587 27 H 0.168 0.832 28 H 0.153 0.847 29 H 0.164 0.836 30 H 0.089 0.911 31 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.133 -18.832 -7.537 25.307 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 -0.603 6.603 2 C 0.365 3.635 3 O -0.608 6.608 4 C -0.191 4.191 5 C -0.143 4.143 6 C -0.228 4.228 7 H 0.132 0.868 8 C 0.077 3.923 9 H 0.136 0.864 10 N -0.367 5.367 11 C 0.405 3.595 12 O -0.439 6.439 13 N -0.317 5.317 14 C 0.123 3.877 15 C -0.155 4.155 16 C -0.044 4.044 17 C -0.136 4.136 18 C -0.044 4.044 19 C -0.085 4.085 20 N -0.121 5.121 21 N -0.063 5.063 22 C -0.131 4.131 23 H 0.128 0.872 24 H 0.094 0.906 25 H 0.234 0.766 26 H 0.249 0.751 27 H 0.185 0.815 28 H 0.171 0.829 29 H 0.182 0.818 30 H 0.108 0.892 31 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 13.695 -20.094 -7.148 25.346 hybrid contribution 0.389 -0.022 0.606 0.721 sum 14.084 -20.116 -6.541 25.412 Atomic orbital electron populations 1.90638 1.17415 1.89974 1.62263 1.17161 0.85723 0.84320 0.76258 1.90637 1.74174 1.33604 1.62378 1.24643 0.93396 1.04461 0.96642 1.22396 1.01037 1.00888 0.89994 1.23745 0.97706 1.03085 0.98292 0.86751 1.21833 0.96365 0.76474 0.97647 0.86418 1.45345 1.70286 1.11356 1.09732 1.15918 0.77969 0.79840 0.85793 1.90930 1.59035 1.76512 1.17428 1.42525 1.71359 1.08416 1.09360 1.17428 0.95699 0.82465 0.92140 1.21002 0.98359 1.02663 0.93480 1.20934 0.93892 0.91881 0.97714 1.21750 1.04587 0.96330 0.90942 1.26342 0.94167 0.94095 0.89841 1.25142 0.99804 0.92210 0.91316 1.87858 0.99637 1.15821 1.08794 1.87977 1.02642 1.04219 1.11490 1.22426 0.94619 0.98045 0.98032 0.87193 0.90578 0.76561 0.75061 0.81499 0.82913 0.81838 0.89234 0.91260 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 76. 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 -24.77 18.00 -20.23 -0.36 -25.13 16 2 C 0.53 17.39 7.76 36.01 0.28 17.67 16 3 O -0.69 -24.66 18.00 -20.23 -0.36 -25.02 16 4 C -0.19 -4.57 3.50 -155.66 -0.55 -5.12 16 5 C -0.11 -2.04 10.04 -26.73 -0.27 -2.31 16 6 C -0.21 -3.98 7.77 -90.62 -0.70 -4.68 16 7 H 0.11 2.17 8.14 -51.93 -0.42 1.74 16 8 C 0.18 3.02 4.18 -67.93 -0.28 2.74 16 9 H 0.12 1.99 7.48 -51.93 -0.39 1.60 16 10 N -0.71 -9.21 5.30 -58.68 -0.31 -9.52 16 11 C 0.70 8.93 8.38 -86.92 -0.73 8.20 16 12 O -0.56 -8.55 13.35 5.30 0.07 -8.48 16 13 N -0.67 -6.64 5.34 -12.63 -0.07 -6.71 16 14 C 0.23 2.21 6.51 -81.29 -0.53 1.68 16 15 C -0.13 -1.01 8.54 -39.97 -0.34 -1.35 16 16 C -0.02 -0.10 9.83 -40.13 -0.39 -0.49 16 17 C -0.11 -0.61 10.27 -37.01 -0.38 -0.99 16 18 C 0.19 1.83 7.36 -79.59 -0.59 1.25 16 19 C 0.15 1.67 7.34 -79.31 -0.58 1.09 16 20 N -0.36 -4.95 19.00 35.14 0.67 -4.28 16 21 N -0.31 -3.75 19.04 34.97 0.67 -3.09 16 22 C -0.09 -1.89 7.56 -26.73 -0.20 -2.09 16 23 H 0.11 2.15 8.14 -51.93 -0.42 1.73 16 24 H 0.08 1.19 7.89 -51.93 -0.41 0.78 16 25 H 0.40 4.24 8.38 -40.82 -0.34 3.89 16 26 H 0.41 3.29 8.84 -40.82 -0.36 2.93 16 27 H 0.17 1.48 6.04 -52.49 -0.32 1.16 16 28 H 0.15 0.22 8.06 -52.49 -0.42 -0.20 16 29 H 0.16 0.43 8.06 -52.48 -0.42 0.01 16 30 H 0.09 1.92 8.14 -51.93 -0.42 1.50 16 31 H 0.07 1.32 8.11 -51.93 -0.42 0.90 16 LS Contribution 284.37 15.07 4.29 4.29 Total: -1.00 -41.24 284.37 -5.04 -46.28 By element: Atomic # 1 Polarization: 20.40 SS G_CDS: -4.35 Total: 16.05 kcal Atomic # 6 Polarization: 20.87 SS G_CDS: -5.27 Total: 15.61 kcal Atomic # 7 Polarization: -24.55 SS G_CDS: 0.96 Total: -23.60 kcal Atomic # 8 Polarization: -57.97 SS G_CDS: -0.66 Total: -58.63 kcal Total LS contribution 4.29 Total: 4.29 kcal Total: -41.24 -5.04 -46.28 kcal The number of atoms in the molecule is 31 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. REAL300013458652.mol2 32 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 164.338 kcal (2) G-P(sol) polarization free energy of solvation -41.244 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 123.095 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.280 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.058 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.91 seconds