Wall clock time and date at job start Mon Jan 13 2020 18:16:38 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 1.21280 * 1 3 3 C 1.50698 * 119.99682 * 2 1 4 4 C 1.52997 * 109.47341 * 359.97438 * 3 2 1 5 5 O 1.42668 * 109.30133 * 65.23006 * 4 3 2 6 Xx 1.42105 * 108.79028 * 120.26726 * 5 4 3 7 6 O 1.41999 * 126.47370 * 179.87006 * 6 5 4 8 7 C 1.57023 * 107.04721 * 359.60715 * 6 5 4 9 8 C 1.39046 * 132.98263 * 180.26647 * 8 6 5 10 9 C 1.38104 * 119.71586 * 179.97438 * 9 8 6 11 10 C 1.38351 * 120.05598 * 0.02562 * 10 9 8 12 11 C 1.38410 * 120.37914 * 359.97438 * 11 10 9 13 12 C 1.37934 * 120.07631 * 0.04007 * 12 11 10 14 13 N 1.34777 * 119.99772 * 179.97438 * 2 1 3 15 14 C 1.47149 * 120.97757 * 179.97438 * 14 2 1 16 15 C 1.53296 * 108.38264 * 129.44624 * 15 14 2 17 16 O 1.42959 * 109.22449 * 52.30056 * 16 15 14 18 17 C 1.42962 * 114.16549 * 297.42316 * 17 16 15 19 18 C 1.50706 * 109.50969 * 182.55051 * 18 17 16 20 19 N 1.32099 * 126.54031 * 314.68766 * 19 18 17 21 20 N 1.28942 * 107.64585 * 179.87128 * 20 19 18 22 21 N 1.28790 * 108.89025 * 0.39343 * 21 20 19 23 22 N 1.28947 * 108.89099 * 359.75597 * 22 21 20 24 23 C 1.47152 * 120.98450 * 359.72402 * 14 2 1 25 24 H 1.09003 * 109.46796 * 239.99595 * 3 2 1 26 25 H 1.09001 * 109.47292 * 119.99880 * 3 2 1 27 26 H 1.08995 * 109.46546 * 305.05404 * 4 3 2 28 27 H 0.96700 * 114.00257 * 359.68760 * 7 6 5 29 28 H 1.08005 * 120.14118 * 359.97438 * 9 8 6 30 29 H 1.07997 * 119.97652 * 179.97438 * 10 9 8 31 30 H 1.08000 * 119.81407 * 180.02562 * 11 10 9 32 31 H 1.08003 * 119.96146 * 180.02562 * 12 11 10 33 32 H 1.09002 * 109.68842 * 249.16785 * 15 14 2 34 33 H 1.09004 * 109.68646 * 9.68902 * 15 14 2 35 34 H 1.09005 * 109.51728 * 172.22457 * 16 15 14 36 35 H 1.09000 * 109.51142 * 292.37806 * 16 15 14 37 36 H 1.08991 * 109.51262 * 302.65217 * 18 17 16 38 37 H 1.08998 * 109.68103 * 350.27752 * 24 14 2 39 38 H 1.08996 * 109.68066 * 110.82910 * 24 14 2 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2363 2.4601 1.2217 6 8 -0.0956 4.0796 3.1457 7 6 1.4345 4.5363 1.0048 8 6 1.9996 5.7983 1.1513 9 6 2.8441 6.2878 0.1743 10 6 3.1249 5.5245 -0.9449 11 6 2.5641 4.2679 -1.0939 12 6 1.7190 3.7687 -0.1247 13 7 1.8866 -1.1672 0.0005 14 6 3.3579 -1.1924 0.0000 15 6 3.8259 -2.1240 1.1238 16 8 3.1693 -3.3871 0.9923 17 6 1.7473 -3.3241 1.1258 18 6 1.1710 -4.7135 1.0325 19 7 1.4900 -5.6394 0.1460 20 7 0.7817 -6.6860 0.4018 21 7 0.0249 -6.4401 1.4144 22 7 0.2463 -5.2357 1.8183 23 6 1.1728 -2.4540 0.0072 24 1 2.5929 1.3628 -0.8900 25 1 2.5929 1.3629 0.8900 26 1 0.2877 2.3603 -0.8421 27 1 -0.6780 3.4168 3.5415 28 1 1.7791 6.3931 2.0254 29 1 3.2850 7.2676 0.2836 30 1 3.7862 5.9110 -1.7063 31 1 2.7883 3.6776 -1.9701 32 1 3.7185 -1.5642 -0.9591 33 1 3.7424 -0.1870 0.1719 34 1 4.9045 -2.2655 1.0541 35 1 3.5774 -1.6833 2.0892 36 1 1.4912 -2.8878 2.0911 37 1 0.1109 -2.2838 0.1844 38 1 1.3099 -2.9548 -0.9512 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 REAL300019702432.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 18:16:38 Heat of formation + Delta-G solvation = 138.889650 kcal Electronic energy + Delta-G solvation = -27987.873416 eV Core-core repulsion = 23682.626346 eV Total energy + Delta-G solvation = -4305.247070 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.131 amu Computer time = 2.80 seconds Orbital eigenvalues (eV) -41.08298 -40.51873 -39.92282 -38.10982 -35.92337 -34.54647 -32.25048 -32.18011 -32.00446 -31.10503 -30.54109 -30.23146 -29.00829 -27.17517 -24.91950 -23.88438 -23.03074 -22.30878 -21.17665 -20.54750 -19.53916 -18.94193 -17.74986 -16.86286 -16.46494 -16.28302 -15.72274 -15.57083 -15.45166 -15.10285 -14.80693 -14.65518 -14.49794 -14.23663 -13.94755 -13.80069 -13.53197 -13.41890 -13.12856 -12.99230 -12.71482 -12.11701 -12.03391 -11.80291 -11.48249 -11.24273 -10.63326 -10.53359 -10.27507 -10.17647 -10.06974 -9.80827 -9.66604 -9.48923 -8.94907 -8.88534 -8.42708 -8.31848 -8.29711 -7.66126 -5.74894 -2.17962 0.12337 0.18567 2.57147 2.73420 2.95822 3.57235 3.69352 3.86153 3.98606 4.16650 4.19325 4.41814 4.50022 4.58388 4.60896 4.73503 4.84945 4.89802 4.94131 4.98416 5.12788 5.18151 5.19451 5.32532 5.39960 5.48731 5.53599 5.60242 5.62227 5.72540 5.79585 5.83017 6.05629 6.19804 6.32609 6.57423 7.23367 7.27562 7.47964 7.71682 8.01951 8.03775 8.28473 8.61577 11.37907 Molecular weight = 317.13amu Principal moments of inertia in cm(-1) A = 0.023515 B = 0.003046 C = 0.002880 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1190.459213 B = 9189.856799 C = 9718.598854 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.526 6.526 2 C 0.518 3.482 3 C -0.156 4.156 4 C 0.128 3.872 5 O -0.368 6.368 6 O -0.584 6.584 7 C 0.237 3.763 8 C -0.123 4.123 9 C -0.083 4.083 10 C -0.106 4.106 11 C -0.094 4.094 12 C -0.075 4.075 13 N -0.616 5.616 14 C 0.072 3.928 15 C 0.046 3.954 16 O -0.361 6.361 17 C 0.202 3.798 18 C 0.057 3.943 19 N -0.363 5.363 20 N -0.196 5.196 21 N -0.192 5.192 22 N -0.376 5.376 23 C 0.096 3.904 24 H 0.098 0.902 25 H 0.100 0.900 26 H 0.102 0.898 27 H 0.353 0.647 28 H 0.163 0.837 29 H 0.159 0.841 30 H 0.151 0.849 31 H 0.160 0.840 32 H 0.080 0.920 33 H 0.089 0.911 34 H 0.104 0.896 35 H 0.052 0.948 36 H 0.069 0.931 37 H 0.101 0.899 38 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.899 32.118 -6.262 35.173 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 -0.401 6.401 2 C 0.306 3.694 3 C -0.196 4.196 4 C 0.064 3.936 5 O -0.307 6.307 6 O -0.416 6.416 7 C 0.221 3.779 8 C -0.141 4.141 9 C -0.100 4.100 10 C -0.123 4.123 11 C -0.111 4.111 12 C -0.076 4.076 13 N -0.351 5.351 14 C -0.051 4.051 15 C -0.033 4.033 16 O -0.278 6.278 17 C 0.141 3.859 18 C -0.225 4.225 19 N -0.228 5.228 20 N -0.188 5.188 21 N -0.184 5.184 22 N -0.243 5.243 23 C -0.027 4.027 24 H 0.116 0.884 25 H 0.119 0.881 26 H 0.119 0.881 27 H 0.189 0.811 28 H 0.181 0.819 29 H 0.177 0.823 30 H 0.168 0.832 31 H 0.177 0.823 32 H 0.098 0.902 33 H 0.107 0.893 34 H 0.122 0.878 35 H 0.071 0.929 36 H 0.086 0.914 37 H 0.119 0.881 38 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges 12.180 31.328 -6.459 34.227 hybrid contribution -0.291 0.405 0.766 0.914 sum 11.889 31.733 -5.694 34.362 Atomic orbital electron populations 1.90746 1.13709 1.86897 1.48761 1.20345 0.88062 0.84745 0.76296 1.22311 0.99554 0.93095 1.04662 1.20112 0.92401 0.86949 0.94124 1.95029 1.62017 1.44346 1.29310 1.93461 1.70558 1.37175 1.40363 1.31098 0.82570 0.90386 0.73888 1.21667 0.96726 0.93475 1.02195 1.21229 0.96490 1.00836 0.91485 1.21488 0.99194 0.93449 0.98214 1.21148 0.95169 0.96462 0.98370 1.23001 0.98086 0.95726 0.90789 1.48234 1.06731 1.06223 1.73910 1.22480 0.80297 1.01227 1.01087 1.22923 0.98063 0.85520 0.96776 1.88133 1.19003 1.27615 1.93082 1.19722 0.79715 0.89660 0.96817 1.24484 1.02347 0.97552 0.98108 1.74641 1.23982 0.98643 1.25581 1.77970 1.07310 1.20266 1.13253 1.77971 1.22194 1.08015 1.10200 1.74648 1.17730 1.04718 1.27187 1.22222 0.98354 0.81764 1.00352 0.88353 0.88130 0.88100 0.81086 0.81918 0.82327 0.83171 0.82259 0.90182 0.89285 0.87791 0.92924 0.91360 0.88120 0.90115 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 34. 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 -0.53 -11.03 14.89 -8.81 -0.13 -11.16 16 2 C 0.52 8.47 7.59 -10.99 -0.08 8.38 16 3 C -0.16 -1.69 3.76 -27.89 -0.10 -1.80 16 4 C 0.13 1.54 3.13 -27.98 -0.09 1.45 16 5 O -0.37 -6.36 13.92 -63.50 -0.88 -7.25 16 6 O -0.58 -9.63 18.54 -56.57 -1.05 -10.68 16 7 C 0.24 2.18 10.28 -38.81 -0.40 1.78 16 8 C -0.12 -0.63 10.09 -39.33 -0.40 -1.03 16 9 C -0.08 -0.16 10.04 -39.59 -0.40 -0.56 16 10 C -0.11 -0.18 10.04 -39.48 -0.40 -0.57 16 11 C -0.09 -0.33 10.04 -39.63 -0.40 -0.73 16 12 C -0.08 -0.58 5.57 -104.35 -0.58 -1.16 16 13 N -0.62 -10.05 3.02 -172.51 -0.52 -10.57 16 14 C 0.07 0.87 6.54 -3.53 -0.02 0.85 16 15 C 0.05 0.64 6.98 37.31 0.26 0.90 16 16 O -0.36 -7.61 10.37 -35.23 -0.37 -7.97 16 17 C 0.20 4.71 3.32 -27.92 -0.09 4.62 16 18 C 0.06 1.67 7.25 -156.72 -1.14 0.53 16 19 N -0.36 -11.37 12.43 32.44 0.40 -10.97 16 20 N -0.20 -6.44 13.47 60.35 0.81 -5.63 16 21 N -0.19 -6.34 13.47 60.35 0.81 -5.53 16 22 N -0.38 -11.95 12.43 32.44 0.40 -11.55 16 23 C 0.10 2.00 5.89 -3.73 -0.02 1.98 16 24 H 0.10 0.66 8.01 -51.93 -0.42 0.25 16 25 H 0.10 1.00 7.66 -51.93 -0.40 0.60 16 26 H 0.10 1.26 7.95 -51.93 -0.41 0.84 16 27 H 0.35 5.14 9.30 45.56 0.42 5.56 16 28 H 0.16 0.66 8.06 -52.48 -0.42 0.24 16 29 H 0.16 -0.17 8.06 -52.49 -0.42 -0.59 16 30 H 0.15 -0.17 8.06 -52.49 -0.42 -0.59 16 31 H 0.16 0.19 8.06 -52.48 -0.42 -0.23 16 32 H 0.08 0.90 8.14 -51.93 -0.42 0.48 16 33 H 0.09 0.70 6.05 -51.93 -0.31 0.39 16 34 H 0.10 1.13 8.14 -51.93 -0.42 0.70 16 35 H 0.05 0.71 8.14 -51.93 -0.42 0.29 16 36 H 0.07 1.58 8.14 -51.93 -0.42 1.16 16 37 H 0.10 2.30 7.08 -51.93 -0.37 1.93 16 38 H 0.08 1.75 8.13 -51.93 -0.42 1.33 16 LS Contribution 332.05 15.07 5.00 5.00 Total: -1.00 -44.64 332.05 -4.66 -49.30 By element: Atomic # 1 Polarization: 17.65 SS G_CDS: -5.29 Total: 12.36 kcal Atomic # 6 Polarization: 18.51 SS G_CDS: -3.86 Total: 14.65 kcal Atomic # 7 Polarization: -46.16 SS G_CDS: 1.91 Total: -44.25 kcal Atomic # 8 Polarization: -34.63 SS G_CDS: -2.43 Total: -37.06 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -44.64 -4.66 -49.30 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. REAL300019702432.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 188.192 kcal (2) G-P(sol) polarization free energy of solvation -44.639 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 143.553 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.663 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.302 kcal (6) G-S(sol) free energy of system = (1) + (5) 138.890 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.80 seconds