Wall clock time and date at job start Tue Jan 14 2020 10:58:34 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21917 * 1 3 3 O 1.21924 * 120.00101 * 2 1 4 4 C 1.50705 * 119.99993 * 179.97438 * 2 1 3 5 5 C 1.50699 * 109.46992 * 359.97438 * 4 2 1 6 6 C 1.38259 * 119.96647 * 270.02191 * 5 4 2 7 7 C 1.38307 * 120.14055 * 180.02562 * 6 5 4 8 8 C 1.38092 * 120.07148 * 359.69571 * 7 6 5 9 9 C 1.38890 * 119.92891 * 0.53801 * 8 7 6 10 10 N 1.39927 * 120.07248 * 179.76377 * 9 8 7 11 11 C 1.34770 * 120.00210 * 324.65745 * 10 9 8 12 12 O 1.21591 * 120.00010 * 4.63697 * 11 10 9 13 13 N 1.34780 * 120.00280 * 184.63521 * 11 10 9 14 14 C 1.39172 * 119.99761 * 184.53949 * 13 11 10 15 15 C 1.35167 * 120.00866 * 324.99664 * 14 13 11 16 16 C 1.40124 * 122.27358 * 179.97438 * 15 14 13 17 17 C 1.34673 * 122.50932 * 0.02958 * 16 15 14 18 18 C 1.47635 * 120.34968 * 359.97438 * 17 16 15 19 19 C 1.48118 * 117.50589 * 0.02562 * 18 17 16 20 20 N 1.32247 * 116.67305 * 179.97438 * 19 18 17 21 Xx 1.67119 * 100.50308 * 359.97438 * 20 19 18 22 21 N 1.32739 * 125.96420 * 179.97438 * 18 17 16 23 22 C 1.38136 * 119.96362 * 89.99905 * 5 4 2 24 23 H 1.09002 * 109.47189 * 240.00537 * 4 2 1 25 24 H 1.09001 * 109.47229 * 119.99910 * 4 2 1 26 25 H 1.07998 * 119.92917 * 0.02562 * 6 5 4 27 26 H 1.07997 * 119.96449 * 180.02562 * 7 6 5 28 27 H 1.08000 * 120.03755 * 180.27769 * 8 7 6 29 28 H 0.97002 * 119.99963 * 144.65041 * 10 9 8 30 29 H 0.96995 * 119.99492 * 4.54652 * 13 11 10 31 30 H 1.07996 * 118.86702 * 0.02634 * 15 14 13 32 31 H 1.08004 * 118.74449 * 180.02562 * 16 15 14 33 32 H 1.07999 * 119.82452 * 179.97438 * 17 16 15 34 33 H 1.08005 * 120.03716 * 0.02562 * 23 5 4 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9934 -2.4505 0.0017 6 6 0.5447 -2.9743 1.2000 7 6 -0.3537 -4.0259 1.2053 8 6 -0.8102 -4.5519 0.0129 9 6 -0.3577 -4.0312 -1.1926 10 7 -0.8146 -4.5652 -2.4026 11 6 -1.0617 -5.8860 -2.5057 12 8 -0.9690 -6.6001 -1.5260 13 7 -1.4116 -6.4154 -3.6948 14 6 -1.7584 -7.7603 -3.7827 15 6 -1.1357 -8.6714 -3.0022 16 6 -1.4476 -10.0366 -3.0513 17 6 -2.3868 -10.5353 -3.8777 18 6 -3.1373 -9.6401 -4.7805 19 6 -2.8141 -8.1953 -4.7353 20 7 -3.4958 -7.4087 -5.5510 21 7 -4.0817 -10.0098 -5.6368 22 6 0.5446 -2.9757 -1.1945 23 1 2.5993 -1.3625 0.8907 24 1 2.5993 -1.3633 -0.8894 25 1 0.8965 -2.5615 2.1339 26 1 -0.7026 -4.4326 2.1429 27 1 -1.5152 -5.3701 0.0176 28 1 -0.9535 -3.9846 -3.1672 29 1 -1.4215 -5.8590 -4.4892 30 1 -0.3720 -8.3355 -2.3165 31 1 -0.9144 -10.7149 -2.4015 32 1 -2.5919 -11.5956 -3.8801 33 1 0.8954 -2.5662 -2.1302 RHF calculation, no. of doubly occupied orbitals= 55 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=WATER REAL300013458579.mol2 34 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 10:58:34 Heat of formation + Delta-G solvation = 50.204592 kcal Electronic energy + Delta-G solvation = -23619.351378 eV Core-core repulsion = 19762.645434 eV Total energy + Delta-G solvation = -3856.705943 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 295.097 amu Computer time = 2.06 seconds Orbital eigenvalues (eV) -42.26248 -40.58636 -39.74381 -39.01690 -36.52764 -36.03339 -35.11623 -34.87699 -33.30621 -32.87699 -30.86729 -29.35172 -28.26091 -26.60129 -24.41293 -23.38410 -22.40830 -22.09956 -21.20964 -20.14515 -19.64332 -18.65458 -17.55295 -17.17182 -16.98188 -16.68337 -16.56828 -16.37727 -16.02119 -15.81450 -15.68610 -15.21690 -14.93522 -14.77975 -14.57753 -14.06092 -13.84769 -13.54560 -13.26325 -13.01595 -12.83236 -12.52929 -12.46142 -12.08361 -11.86791 -11.52326 -11.19916 -10.97872 -10.40767 -10.27012 -9.96463 -9.39315 -9.23349 -9.08290 -8.89785 -2.81506 -1.32438 0.36404 0.52395 0.55559 0.92463 1.16248 1.75514 2.40252 2.56046 2.84754 2.95979 3.03509 3.34119 3.55600 3.91589 4.02478 4.07817 4.16638 4.28250 4.44294 4.48150 4.51231 4.58000 4.59294 4.75211 4.81789 4.86908 5.02723 5.12176 5.19899 5.26285 5.30923 5.35797 5.41105 5.60847 5.66710 5.79989 5.83081 6.15620 6.55962 7.10387 7.99990 8.33149 Molecular weight = 295.10amu Principal moments of inertia in cm(-1) A = 0.034137 B = 0.003156 C = 0.002997 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 820.033891 B = 8869.955618 C = 9341.071232 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.475 3.525 3 O -0.749 6.749 4 C -0.137 4.137 5 C -0.040 4.040 6 C -0.141 4.141 7 C -0.096 4.096 8 C -0.134 4.134 9 C 0.156 3.844 10 N -0.665 5.665 11 C 0.711 3.289 12 O -0.564 6.564 13 N -0.656 5.656 14 C 0.197 3.803 15 C -0.105 4.105 16 C 0.001 3.999 17 C -0.099 4.099 18 C 0.192 3.808 19 C 0.159 3.841 20 N -0.447 5.447 21 N -0.328 5.328 22 C -0.145 4.145 23 H 0.088 0.912 24 H 0.088 0.912 25 H 0.120 0.880 26 H 0.153 0.847 27 H 0.146 0.854 28 H 0.421 0.579 29 H 0.422 0.578 30 H 0.166 0.834 31 H 0.204 0.796 32 H 0.204 0.796 33 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.498 -30.175 -5.579 30.723 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 -0.637 6.637 2 C 0.314 3.686 3 O -0.669 6.669 4 C -0.176 4.176 5 C -0.041 4.041 6 C -0.160 4.160 7 C -0.115 4.115 8 C -0.154 4.154 9 C 0.062 3.938 10 N -0.312 5.312 11 C 0.412 3.588 12 O -0.441 6.441 13 N -0.302 5.302 14 C 0.094 3.906 15 C -0.132 4.132 16 C -0.023 4.023 17 C -0.125 4.125 18 C -0.037 4.037 19 C -0.076 4.076 20 N -0.203 5.203 21 N -0.084 5.084 22 C -0.166 4.166 23 H 0.107 0.893 24 H 0.106 0.894 25 H 0.138 0.862 26 H 0.170 0.830 27 H 0.163 0.837 28 H 0.259 0.741 29 H 0.260 0.740 30 H 0.183 0.817 31 H 0.220 0.780 32 H 0.220 0.780 33 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges -3.562 -29.888 -6.732 30.844 hybrid contribution 0.380 1.258 -0.519 1.413 sum -3.182 -28.631 -7.252 29.706 Atomic orbital electron populations 1.90587 1.19525 1.91460 1.62123 1.19102 0.86355 0.87967 0.75156 1.90590 1.74609 1.37343 1.64347 1.21412 0.98153 0.94367 1.03677 1.19468 0.96898 0.93744 0.93969 1.21163 0.99800 0.97725 0.97306 1.21222 0.96054 0.95258 0.98942 1.21263 1.01492 1.01886 0.90723 1.17281 0.95732 0.95545 0.85283 1.42293 1.68277 1.06741 1.13897 1.15688 0.78105 0.81989 0.82997 1.90912 1.57450 1.59515 1.36177 1.42175 1.68386 1.09475 1.10187 1.17520 0.90450 0.83534 0.99144 1.21279 1.00026 0.92857 0.99055 1.21402 0.92770 0.94191 0.93904 1.22375 0.99598 0.97297 0.93195 1.27463 0.91782 0.92195 0.92298 1.25126 0.95414 0.88890 0.98161 1.87886 1.17573 1.12071 1.02771 1.87996 1.12760 0.87861 1.19801 1.20716 0.98888 0.98792 0.98193 0.89323 0.89366 0.86232 0.82963 0.83674 0.74082 0.73979 0.81682 0.77964 0.77975 0.85735 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.72 -51.37 16.93 19.06 0.32 -51.05 16 2 C 0.47 31.37 8.05 71.24 0.57 31.94 16 3 O -0.75 -55.12 18.00 19.04 0.34 -54.78 16 4 C -0.14 -6.72 5.91 29.10 0.17 -6.55 16 5 C -0.04 -1.72 4.37 -19.88 -0.09 -1.81 16 6 C -0.14 -5.45 9.70 22.29 0.22 -5.23 16 7 C -0.10 -3.09 10.04 22.25 0.22 -2.86 16 8 C -0.13 -4.21 8.69 22.39 0.19 -4.01 16 9 C 0.16 4.96 6.29 38.15 0.24 5.20 16 10 N -0.66 -15.64 5.34 -317.18 -1.69 -17.33 16 11 C 0.71 15.36 8.22 179.06 1.47 16.83 16 12 O -0.56 -14.00 11.18 -4.00 -0.04 -14.04 16 13 N -0.66 -10.93 5.34 -312.15 -1.67 -12.59 16 14 C 0.20 3.09 6.51 40.07 0.26 3.36 16 15 C -0.11 -1.07 8.55 22.02 0.19 -0.89 16 16 C 0.00 0.00 9.83 21.91 0.22 0.22 16 17 C -0.10 -0.47 10.27 23.94 0.25 -0.23 16 18 C 0.19 3.11 7.36 44.12 0.32 3.43 16 19 C 0.16 3.16 7.34 44.51 0.33 3.49 16 20 N -0.45 -11.92 19.00 -42.74 -0.81 -12.73 16 21 N -0.33 -7.27 19.05 -43.27 -0.82 -8.09 16 22 C -0.15 -5.46 9.62 22.39 0.22 -5.24 16 23 H 0.09 3.98 8.08 -2.39 -0.02 3.96 16 24 H 0.09 3.93 8.09 -2.39 -0.02 3.91 16 25 H 0.12 4.40 8.06 -2.91 -0.02 4.38 16 26 H 0.15 3.78 8.06 -2.91 -0.02 3.75 16 27 H 0.15 4.24 6.24 -2.91 -0.02 4.22 16 28 H 0.42 7.82 8.85 -92.71 -0.82 7.00 16 29 H 0.42 5.79 8.85 -92.71 -0.82 4.97 16 30 H 0.17 1.97 6.03 -2.91 -0.02 1.96 16 31 H 0.20 -1.26 8.06 -2.91 -0.02 -1.28 16 32 H 0.20 -0.45 8.06 -2.91 -0.02 -0.48 16 33 H 0.12 4.35 8.06 -2.91 -0.02 4.32 16 Total: -1.00 -94.84 302.02 -1.43 -96.27 By element: Atomic # 1 Polarization: 38.55 SS G_CDS: -1.83 Total: 36.72 kcal Atomic # 6 Polarization: 32.85 SS G_CDS: 4.78 Total: 37.63 kcal Atomic # 7 Polarization: -45.75 SS G_CDS: -5.00 Total: -50.75 kcal Atomic # 8 Polarization: -120.49 SS G_CDS: 0.62 Total: -119.87 kcal Total: -94.84 -1.43 -96.27 kcal The number of atoms in the molecule is 33 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. REAL300013458579.mol2 34 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 146.470 kcal (2) G-P(sol) polarization free energy of solvation -94.839 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 51.632 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.427 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.266 kcal (6) G-S(sol) free energy of system = (1) + (5) 50.205 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.07 seconds