Wall clock time and date at job start Mon Jan 13 2020 19:05:55 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 1.21515 * 1 3 3 C 1.48092 * 120.00515 * 2 1 4 4 C 1.39532 * 120.02013 * 309.23566 * 3 2 1 5 5 C 1.37885 * 119.97602 * 179.97438 * 4 3 2 6 6 C 1.39330 * 120.02171 * 359.97438 * 5 4 3 7 Xx 1.57007 * 119.97598 * 179.97438 * 6 5 4 8 7 O 1.42004 * 119.99775 * 0.02562 * 7 6 5 9 8 O 1.42000 * 119.99929 * 180.02562 * 7 6 5 10 9 C 1.39341 * 120.04973 * 0.02562 * 6 5 4 11 10 C 1.37878 * 120.01897 * 359.97438 * 10 6 5 12 11 N 1.34774 * 119.99678 * 180.02562 * 2 1 3 13 12 C 1.46924 * 120.63292 * 3.50600 * 12 2 1 14 13 C 1.53630 * 108.54009 * 126.36995 * 13 12 2 15 14 C 1.53039 * 109.24254 * 54.86003 * 14 13 12 16 15 O 1.42907 * 109.45902 * 58.53002 * 15 14 13 17 16 C 1.50691 * 109.45943 * 178.48881 * 15 14 13 18 17 N 1.32111 * 126.53821 * 119.75778 * 17 15 14 19 18 N 1.28937 * 107.64548 * 179.87272 * 18 17 15 20 19 N 1.28784 * 108.89097 * 0.39244 * 19 18 17 21 20 N 1.28942 * 108.89698 * 359.75329 * 20 19 18 22 21 C 1.53036 * 109.53660 * 298.51111 * 15 14 13 23 22 C 1.46931 * 120.62970 * 183.79266 * 12 2 1 24 23 H 1.08002 * 120.01174 * 0.27015 * 4 3 2 25 24 H 1.08001 * 119.98592 * 180.02562 * 5 4 3 26 25 H 0.96700 * 113.99528 * 179.97438 * 8 7 6 27 26 H 0.96699 * 113.99961 * 180.02562 * 9 7 6 28 27 H 1.07999 * 119.99074 * 179.97438 * 10 6 5 29 28 H 1.08001 * 120.00613 * 180.02562 * 11 10 6 30 29 H 1.08998 * 109.59364 * 246.20315 * 13 12 2 31 30 H 1.09000 * 109.58706 * 6.63306 * 13 12 2 32 31 H 1.08996 * 109.63564 * 294.86437 * 14 13 12 33 32 H 1.09004 * 109.45590 * 174.74548 * 14 13 12 34 33 H 0.96698 * 113.99592 * 59.93109 * 16 15 14 35 34 H 1.09005 * 109.49952 * 301.41099 * 22 15 14 36 35 H 1.09007 * 109.52420 * 181.33384 * 22 15 14 37 36 H 1.09000 * 109.58557 * 353.36949 * 23 12 2 38 37 H 1.08994 * 109.58741 * 113.79602 * 23 12 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 1.2151 0.0000 0.0000 3 6 1.9557 1.2824 0.0000 4 6 1.6431 2.2691 -0.9358 5 6 2.3328 3.4630 -0.9346 6 6 3.3413 3.6846 0.0009 7 8 3.8082 6.0478 -0.9521 8 8 5.1547 5.2703 0.9537 9 6 3.6544 2.7000 0.9358 10 6 2.9658 1.5054 0.9363 11 7 1.8890 -1.1672 -0.0005 12 6 1.1704 -2.4464 -0.0784 13 6 1.7456 -3.2594 -1.2482 14 6 3.2591 -3.3990 -1.0693 15 8 3.5340 -4.0404 0.1777 16 6 3.8233 -4.2272 -2.1947 17 7 4.7300 -3.8437 -3.0756 18 7 4.9480 -4.8360 -3.8695 19 7 4.2003 -5.8237 -3.5174 20 7 3.5014 -5.4735 -2.4920 21 6 3.9061 -2.0122 -1.0829 22 6 3.3558 -1.1849 0.0831 23 1 0.8579 2.0996 -1.6577 24 1 2.0907 4.2270 -1.6586 25 1 4.3442 6.8488 -0.8735 26 1 5.5800 6.1353 0.8756 27 1 4.4365 2.8725 1.6603 28 1 3.2084 0.7425 1.6614 29 1 1.3026 -2.9972 0.8528 30 1 0.1099 -2.2601 -0.2477 31 1 1.5359 -2.7481 -2.1877 32 1 1.2881 -4.2486 -1.2625 33 1 3.1534 -4.9258 0.2568 34 1 3.6761 -1.5125 -2.0240 35 1 4.9865 -2.1132 -0.9792 36 1 3.7376 -0.1659 0.0204 37 1 3.6626 -1.6348 1.0272 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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=WATER REAL300019791618.mol2 38 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 19:05:55 Heat of formation + Delta-G solvation = 76.969509 kcal Electronic energy + Delta-G solvation = -26866.660987 eV Core-core repulsion = 22686.954999 eV Total energy + Delta-G solvation = -4179.705988 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.131 amu Computer time = 0.16 seconds Orbital eigenvalues (eV) -43.42864 -42.03148 -40.32411 -39.20285 -36.60620 -33.62575 -33.20367 -33.12214 -32.88496 -32.68324 -32.56097 -31.71592 -30.94060 -26.80564 -25.02839 -24.49450 -24.03910 -22.75672 -22.56004 -21.55964 -20.58986 -18.82464 -17.95400 -17.65277 -17.07117 -16.50118 -16.42207 -16.19680 -16.09884 -16.01963 -15.52619 -15.39132 -15.28673 -14.97466 -14.66509 -14.63774 -14.55848 -14.33721 -13.86958 -13.35674 -13.02253 -12.77962 -12.60605 -12.37070 -12.25764 -12.03718 -11.44973 -11.35422 -11.25802 -11.22653 -10.96161 -10.81793 -10.72265 -10.70265 -10.65224 -10.19400 -10.01562 -9.79029 -6.58036 -2.98100 -0.96523 -0.44598 1.24928 1.62853 1.99674 2.09249 2.12555 2.77295 2.96547 3.09212 3.30924 3.41672 3.42920 3.49625 3.67600 3.75226 3.96631 4.13787 4.19713 4.28249 4.33822 4.44809 4.50141 4.54973 4.59362 4.70190 4.75157 4.76397 4.87958 4.93933 5.08760 5.15055 5.32103 5.47408 5.60664 5.88225 6.18405 6.27484 6.40855 6.59070 6.67677 6.83497 8.99619 Molecular weight = 305.13amu Principal moments of inertia in cm(-1) A = 0.018368 B = 0.003804 C = 0.003488 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1523.988023 B = 7359.322138 C = 8025.632858 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.554 6.554 2 C 0.568 3.432 3 C -0.111 4.111 4 C -0.009 4.009 5 C -0.100 4.100 6 C 0.340 3.660 7 O -0.740 6.740 8 O -0.729 6.729 9 C -0.095 4.095 10 C -0.023 4.023 11 N -0.593 5.593 12 C 0.130 3.870 13 C -0.141 4.141 14 C 0.251 3.749 15 O -0.550 6.550 16 C 0.037 3.963 17 N -0.393 5.393 18 N -0.223 5.223 19 N -0.222 5.222 20 N -0.397 5.397 21 C -0.104 4.104 22 C 0.108 3.892 23 H 0.195 0.805 24 H 0.187 0.813 25 H 0.334 0.666 26 H 0.336 0.664 27 H 0.195 0.805 28 H 0.213 0.787 29 H 0.100 0.900 30 H 0.096 0.904 31 H 0.056 0.944 32 H 0.080 0.920 33 H 0.387 0.613 34 H 0.070 0.930 35 H 0.076 0.924 36 H 0.118 0.882 37 H 0.108 0.892 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.005 12.274 13.181 19.709 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 -0.433 6.433 2 C 0.356 3.644 3 C -0.114 4.114 4 C -0.027 4.027 5 C -0.117 4.117 6 C 0.333 3.667 7 O -0.571 6.571 8 O -0.561 6.561 9 C -0.113 4.113 10 C -0.040 4.040 11 N -0.324 5.324 12 C 0.009 3.991 13 C -0.181 4.181 14 C 0.206 3.794 15 O -0.355 6.355 16 C -0.247 4.247 17 N -0.258 5.258 18 N -0.215 5.215 19 N -0.214 5.214 20 N -0.261 5.261 21 C -0.143 4.143 22 C -0.014 4.014 23 H 0.212 0.788 24 H 0.204 0.796 25 H 0.169 0.831 26 H 0.171 0.829 27 H 0.212 0.788 28 H 0.230 0.770 29 H 0.118 0.882 30 H 0.114 0.886 31 H 0.075 0.925 32 H 0.098 0.902 33 H 0.236 0.764 34 H 0.089 0.911 35 H 0.095 0.905 36 H 0.135 0.865 37 H 0.126 0.874 Dipole moment (debyes) X Y Z Total from point charges -8.679 10.847 12.478 18.673 hybrid contribution 1.001 1.652 -0.342 1.961 sum -7.678 12.499 12.136 19.038 Atomic orbital electron populations 1.90846 1.14113 1.87095 1.51245 1.18066 0.86537 0.83270 0.76559 1.20442 0.97438 0.95434 0.98122 1.21419 0.97322 0.85846 0.98138 1.21738 0.92116 0.98540 0.99337 1.28903 0.85423 0.51731 1.00621 1.93438 1.61335 1.38174 1.64147 1.93425 1.64132 1.35125 1.63393 1.21834 1.03113 0.87145 0.99168 1.21836 0.90789 0.92813 0.98596 1.48138 1.08169 1.05582 1.70480 1.21662 0.96853 0.82248 0.98380 1.22479 0.94478 1.01701 0.99431 1.18954 0.92691 0.89931 0.77804 1.86361 1.80027 1.35110 1.34037 1.26958 1.00835 0.93748 1.03163 1.74532 1.18724 1.25871 1.06649 1.77928 1.22886 0.96571 1.24118 1.77911 1.08457 1.24712 1.10273 1.74475 1.25274 1.13953 1.12443 1.21683 1.01042 0.91791 0.99818 1.22254 0.77446 1.02226 0.99428 0.78803 0.79616 0.83059 0.82886 0.78808 0.77037 0.88213 0.88567 0.92518 0.90173 0.76388 0.91141 0.90523 0.86465 0.87354 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 O -0.55 -13.00 16.47 -3.76 -0.06 -13.06 16 2 C 0.57 9.43 7.24 86.86 0.63 10.06 16 3 C -0.11 -1.15 5.01 -20.04 -0.10 -1.25 16 4 C -0.01 -0.09 9.72 22.50 0.22 0.13 16 5 C -0.10 -1.20 9.74 22.45 0.22 -0.98 16 6 C 0.34 5.73 9.79 22.80 0.22 5.96 16 7 O -0.74 -25.15 17.23 -127.47 -2.20 -27.34 16 8 O -0.73 -24.02 17.23 -127.47 -2.20 -26.22 16 9 C -0.10 -0.93 9.74 22.45 0.22 -0.71 16 10 C -0.02 -0.13 7.35 22.50 0.17 0.03 16 11 N -0.59 -10.15 2.97 -821.20 -2.44 -12.58 16 12 C 0.13 2.61 6.21 86.51 0.54 3.15 16 13 C -0.14 -3.98 5.08 30.82 0.16 -3.82 16 14 C 0.25 8.33 0.94 -11.52 -0.01 8.32 16 15 O -0.55 -16.26 11.69 -148.98 -1.74 -18.01 16 16 C 0.04 1.78 6.86 138.58 0.95 2.73 16 17 N -0.39 -21.67 11.78 -51.29 -0.60 -22.28 16 18 N -0.22 -13.50 13.47 37.02 0.50 -13.00 16 19 N -0.22 -13.36 13.47 37.02 0.50 -12.86 16 20 N -0.40 -21.58 12.43 -51.29 -0.64 -22.21 16 21 C -0.10 -2.86 4.63 30.67 0.14 -2.72 16 22 C 0.11 1.66 5.13 86.36 0.44 2.11 16 23 H 0.20 1.21 8.06 -2.91 -0.02 1.19 16 24 H 0.19 2.25 7.75 -2.91 -0.02 2.23 16 25 H 0.33 9.94 8.90 -74.06 -0.66 9.28 16 26 H 0.34 9.71 8.90 -74.06 -0.66 9.05 16 27 H 0.20 1.69 7.75 -2.91 -0.02 1.67 16 28 H 0.21 -0.08 7.07 -2.91 -0.02 -0.10 16 29 H 0.10 1.69 7.81 -2.39 -0.02 1.67 16 30 H 0.10 1.97 7.02 -2.39 -0.02 1.95 16 31 H 0.06 1.79 8.14 -2.39 -0.02 1.77 16 32 H 0.08 2.37 8.14 -2.39 -0.02 2.35 16 33 H 0.39 10.56 9.04 -74.06 -0.67 9.89 16 34 H 0.07 2.10 8.14 -2.38 -0.02 2.08 16 35 H 0.08 2.33 8.14 -2.38 -0.02 2.31 16 36 H 0.12 1.07 4.56 -2.39 -0.01 1.06 16 37 H 0.11 1.38 7.81 -2.39 -0.02 1.36 16 Total: -1.00 -89.52 321.41 -7.30 -96.82 By element: Atomic # 1 Polarization: 49.97 SS G_CDS: -2.22 Total: 47.75 kcal Atomic # 6 Polarization: 19.21 SS G_CDS: 3.79 Total: 23.00 kcal Atomic # 7 Polarization: -80.26 SS G_CDS: -2.68 Total: -82.94 kcal Atomic # 8 Polarization: -78.44 SS G_CDS: -6.20 Total: -84.63 kcal Total: -89.52 -7.30 -96.82 kcal The number of atoms in the molecule is 37 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. REAL300019791618.mol2 38 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 173.791 kcal (2) G-P(sol) polarization free energy of solvation -89.519 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.272 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.303 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.822 kcal (6) G-S(sol) free energy of system = (1) + (5) 76.970 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.16 seconds