Wall clock time and date at job start Tue Jan 14 2020 11:10:33 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 1.21921 * 119.99638 * 2 1 4 4 C 1.50700 * 120.00294 * 179.97438 * 2 1 3 5 5 H 1.08993 * 110.67128 * 121.78069 * 4 2 1 6 6 C 1.54887 * 110.75456 * 358.54819 * 4 2 1 7 7 C 1.54267 * 104.19372 * 203.74160 * 6 4 2 8 8 C 1.53871 * 106.59965 * 23.61228 * 7 6 4 9 9 H 1.09008 * 110.03159 * 240.66392 * 8 7 6 10 10 N 1.46496 * 110.03275 * 119.28684 * 8 7 6 11 11 C 1.34775 * 120.00557 * 87.09295 * 10 8 7 12 12 O 1.21586 * 119.99580 * 359.97438 * 11 10 8 13 13 N 1.34774 * 120.00200 * 179.97438 * 11 10 8 14 14 C 1.39184 * 119.99765 * 175.45424 * 13 11 10 15 15 C 1.35160 * 120.01211 * 34.99954 * 14 13 11 16 16 C 1.40122 * 122.28093 * 179.84337 * 15 14 13 17 17 C 1.34671 * 122.50356 * 0.39973 * 16 15 14 18 18 C 1.47641 * 120.35842 * 359.83250 * 17 16 15 19 19 C 1.48118 * 117.49319 * 0.02562 * 18 17 16 20 20 N 1.32255 * 116.67207 * 179.97438 * 19 18 17 21 Xx 1.67115 * 100.50009 * 359.97438 * 20 19 18 22 21 N 1.32728 * 125.97742 * 179.97438 * 18 17 16 23 22 C 1.54265 * 106.63933 * 359.97438 * 8 7 6 24 23 H 1.09000 * 110.49018 * 85.06436 * 6 4 2 25 24 H 1.09004 * 110.59899 * 322.47422 * 6 4 2 26 25 H 1.08995 * 110.03230 * 264.31980 * 7 6 4 27 26 H 1.09006 * 110.07405 * 142.91850 * 7 6 4 28 27 H 0.97007 * 119.99715 * 266.81357 * 10 8 7 29 28 H 0.96997 * 119.99877 * 355.45568 * 13 11 10 30 29 H 1.08001 * 118.86005 * 0.02604 * 15 14 13 31 30 H 1.08002 * 118.74940 * 180.23159 * 16 15 14 32 31 H 1.08008 * 119.82507 * 179.85322 * 17 16 15 33 32 H 1.08997 * 110.48979 * 95.09494 * 23 8 7 34 33 H 1.09010 * 110.48518 * 217.73967 * 23 8 7 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 1.8287 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 1 2.6302 -1.3701 -0.8663 6 6 0.9933 -2.5044 0.0378 7 6 1.8275 -3.6555 0.6369 8 6 2.9589 -3.0018 1.4494 9 1 3.9274 -3.2975 1.0458 10 7 2.8600 -3.3980 2.8563 11 6 3.4501 -4.5333 3.2799 12 8 4.0642 -5.2289 2.4941 13 7 3.3595 -4.8975 4.5743 14 6 3.8870 -6.1156 4.9931 15 6 5.0158 -6.5946 4.4247 16 6 5.5896 -7.8130 4.8116 17 6 5.0533 -8.5938 5.7689 18 6 3.8165 -8.1817 6.4619 19 6 3.2050 -6.8935 6.0612 20 7 2.0974 -6.5405 6.6919 21 7 3.1944 -8.8615 7.4171 22 6 2.7742 -1.4761 1.3158 23 1 0.6617 -2.7576 -0.9692 24 1 0.1378 -2.2812 0.6754 25 1 2.2466 -4.2677 -0.1615 26 1 1.2052 -4.2682 1.2893 27 1 2.3732 -2.8412 3.4839 28 1 2.9267 -4.3108 5.2140 29 1 5.4938 -6.0169 3.6474 30 1 6.4949 -8.1397 4.3216 31 1 5.5308 -9.5263 6.0315 32 1 2.2079 -1.0849 2.1610 33 1 3.7418 -0.9798 1.2411 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458604.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 11:10:33 Heat of formation + Delta-G solvation = 8.000385 kcal Electronic energy + Delta-G solvation = -21881.187144 eV Core-core repulsion = 18251.791891 eV Total energy + Delta-G solvation = -3629.395253 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 3.27 seconds Orbital eigenvalues (eV) -41.94469 -40.38730 -39.57657 -38.14766 -36.19181 -35.25621 -34.93467 -34.60842 -32.80545 -29.83338 -29.78894 -28.43042 -26.50510 -23.64715 -22.96004 -22.06072 -21.29089 -21.15758 -19.87944 -19.39003 -18.23343 -17.43614 -16.93325 -16.67836 -16.55588 -16.28513 -15.97828 -15.63154 -15.16826 -15.13635 -14.81801 -14.76569 -14.22069 -14.03145 -13.26240 -13.20858 -13.07657 -12.80980 -12.60221 -12.40592 -11.97474 -11.84754 -11.78347 -11.49321 -11.34073 -11.02696 -10.32634 -10.25904 -10.17852 -9.48298 -9.21231 -8.92663 -2.79461 -1.29587 0.55478 0.94030 1.27335 1.87191 2.43865 2.62265 2.95545 3.10560 3.36920 3.54087 3.58347 3.71579 3.97787 4.12269 4.19951 4.44208 4.46276 4.50713 4.59099 4.61848 4.68655 4.75263 4.81311 4.96246 5.01816 5.09614 5.11034 5.23825 5.30096 5.32097 5.39552 5.48513 5.51860 5.70456 5.83425 6.71033 7.25530 8.04067 8.36470 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.039465 B = 0.003753 C = 0.003620 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 709.327862 B = 7458.424778 C = 7733.598599 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.473 3.527 3 O -0.745 6.745 4 C -0.151 4.151 5 H 0.086 0.914 6 C -0.097 4.097 7 C -0.120 4.120 8 C 0.174 3.826 9 H 0.108 0.892 10 N -0.720 5.720 11 C 0.710 3.290 12 O -0.583 6.583 13 N -0.663 5.663 14 C 0.199 3.801 15 C -0.109 4.109 16 C 0.001 3.999 17 C -0.102 4.102 18 C 0.192 3.808 19 C 0.159 3.841 20 N -0.446 5.446 21 N -0.334 5.334 22 C -0.095 4.095 23 H 0.059 0.941 24 H 0.046 0.954 25 H 0.087 0.913 26 H 0.069 0.931 27 H 0.408 0.592 28 H 0.419 0.581 29 H 0.167 0.833 30 H 0.204 0.796 31 H 0.203 0.797 32 H 0.057 0.943 33 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.686 -22.151 10.617 29.695 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 -0.654 6.654 2 C 0.313 3.687 3 O -0.664 6.664 4 C -0.172 4.172 5 H 0.104 0.896 6 C -0.135 4.135 7 C -0.159 4.159 8 C 0.070 3.930 9 H 0.126 0.874 10 N -0.374 5.374 11 C 0.410 3.590 12 O -0.461 6.461 13 N -0.309 5.309 14 C 0.095 3.905 15 C -0.136 4.136 16 C -0.022 4.022 17 C -0.128 4.128 18 C -0.038 4.038 19 C -0.076 4.076 20 N -0.202 5.202 21 N -0.090 5.090 22 C -0.134 4.134 23 H 0.078 0.922 24 H 0.064 0.936 25 H 0.105 0.895 26 H 0.088 0.912 27 H 0.244 0.756 28 H 0.257 0.743 29 H 0.184 0.816 30 H 0.221 0.779 31 H 0.220 0.780 32 H 0.075 0.925 33 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 14.904 -22.715 11.727 29.591 hybrid contribution -0.688 1.137 0.103 1.333 sum 14.216 -21.577 11.830 28.419 Atomic orbital electron populations 1.90559 1.20209 1.91562 1.63021 1.19224 0.86111 0.88546 0.74773 1.90568 1.74525 1.37668 1.63637 1.22866 0.98475 0.96459 0.99428 0.89594 1.22060 0.97315 0.93399 1.00684 1.22536 0.96601 0.96841 0.99875 1.21479 1.00228 0.92273 0.79064 0.87421 1.45310 1.56664 1.24016 1.11420 1.15786 0.79924 0.81939 0.81304 1.90898 1.47121 1.54155 1.53949 1.42312 1.61561 1.18031 1.08999 1.17599 0.91385 0.85318 0.96209 1.21265 0.92647 0.99094 1.00572 1.21404 0.99109 0.90144 0.91531 1.22367 0.90510 1.02617 0.97261 1.27443 0.95815 0.87589 0.92938 1.25249 0.96296 0.87909 0.98178 1.87880 1.04201 1.24607 1.03541 1.87983 0.97791 1.07630 1.15576 1.22275 1.00067 0.94871 0.96154 0.92174 0.93563 0.89480 0.91247 0.75560 0.74313 0.81623 0.77947 0.78023 0.92457 0.90200 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.74 -52.81 16.64 19.07 0.32 -52.49 16 2 C 0.47 30.93 7.37 71.24 0.52 31.45 16 3 O -0.74 -53.85 17.98 19.05 0.34 -53.50 16 4 C -0.15 -7.11 3.37 -10.22 -0.03 -7.14 16 5 H 0.09 3.78 8.14 -2.39 -0.02 3.76 16 6 C -0.10 -3.93 5.89 31.67 0.19 -3.74 16 7 C -0.12 -3.62 6.59 31.32 0.21 -3.42 16 8 C 0.17 4.94 3.23 45.71 0.15 5.08 16 9 H 0.11 2.85 7.59 -2.38 -0.02 2.83 16 10 N -0.72 -16.73 4.99 -454.36 -2.27 -19.00 16 11 C 0.71 15.87 8.37 179.06 1.50 17.37 16 12 O -0.58 -14.99 13.40 -3.99 -0.05 -15.04 16 13 N -0.66 -12.19 5.34 -312.14 -1.67 -13.85 16 14 C 0.20 3.44 6.51 40.07 0.26 3.70 16 15 C -0.11 -1.24 8.55 22.02 0.19 -1.06 16 16 C 0.00 0.00 9.83 21.91 0.22 0.22 16 17 C -0.10 -0.61 10.27 23.94 0.25 -0.36 16 18 C 0.19 3.36 7.36 44.12 0.32 3.69 16 19 C 0.16 3.41 7.34 44.51 0.33 3.74 16 20 N -0.45 -12.65 19.00 -42.73 -0.81 -13.46 16 21 N -0.33 -7.84 19.04 -43.27 -0.82 -8.66 16 22 C -0.10 -3.52 5.96 31.69 0.19 -3.33 16 23 H 0.06 2.37 8.14 -2.39 -0.02 2.35 16 24 H 0.05 2.12 7.46 -2.39 -0.02 2.10 16 25 H 0.09 2.34 8.14 -2.39 -0.02 2.32 16 26 H 0.07 2.02 7.92 -2.38 -0.02 2.00 16 27 H 0.41 8.34 8.36 -92.70 -0.78 7.56 16 28 H 0.42 6.71 8.84 -92.71 -0.82 5.89 16 29 H 0.17 2.14 6.03 -2.91 -0.02 2.12 16 30 H 0.20 -1.10 8.06 -2.91 -0.02 -1.13 16 31 H 0.20 -0.24 8.06 -2.91 -0.02 -0.26 16 32 H 0.06 2.22 7.63 -2.39 -0.02 2.20 16 33 H 0.08 2.82 8.14 -2.38 -0.02 2.80 16 Total: -1.00 -92.76 289.56 -2.49 -95.25 By element: Atomic # 1 Polarization: 36.36 SS G_CDS: -1.81 Total: 34.55 kcal Atomic # 6 Polarization: 41.92 SS G_CDS: 4.28 Total: 46.20 kcal Atomic # 7 Polarization: -49.40 SS G_CDS: -5.57 Total: -54.97 kcal Atomic # 8 Polarization: -121.64 SS G_CDS: 0.61 Total: -121.04 kcal Total: -92.76 -2.49 -95.25 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. REAL300013458604.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 103.255 kcal (2) G-P(sol) polarization free energy of solvation -92.759 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 10.495 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.495 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.254 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.000 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.27 seconds