Wall clock time and date at job start Mon Jan 13 2020 22:18:50 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 1.22595 * 1 3 3 O 1.22595 * 120.00179 * 2 1 4 4 C 1.40884 * 119.99757 * 180.02562 * 2 1 3 5 5 C 1.35943 * 120.00367 * 359.97438 * 4 2 1 6 6 C 1.41500 * 120.00186 * 180.02562 * 5 4 2 7 7 C 1.36625 * 125.69546 * 180.02562 * 6 5 4 8 8 C 1.41586 * 106.58775 * 179.78805 * 7 6 5 9 9 C 1.47511 * 126.74643 * 180.27241 * 8 7 6 10 10 O 1.21597 * 119.99818 * 208.13676 * 9 8 7 11 11 N 1.34776 * 120.00101 * 28.13944 * 9 8 7 12 12 C 1.46925 * 120.63040 * 5.90205 * 11 9 8 13 13 C 1.53633 * 108.54163 * 126.36799 * 12 11 9 14 14 C 1.53036 * 109.23899 * 54.85680 * 13 12 11 15 15 C 1.53006 * 109.45910 * 178.48916 * 14 13 12 16 Xx 1.56997 * 109.47051 * 295.06877 * 15 14 13 17 16 O 1.42003 * 120.00205 * 149.99694 * 16 15 14 18 17 O 1.42004 * 119.99955 * 329.99865 * 16 15 14 19 18 C 1.53041 * 109.53821 * 298.50912 * 14 13 12 20 19 C 1.46923 * 120.63099 * 186.18293 * 11 9 8 21 20 C 1.37922 * 106.50071 * 0.37140 * 8 7 6 22 21 O 1.33573 * 108.42235 * 359.61911 * 21 8 7 23 22 H 1.08010 * 120.00143 * 180.02562 * 4 2 1 24 23 H 1.07996 * 119.99384 * 0.02562 * 5 4 2 25 24 H 1.07995 * 126.70338 * 0.02562 * 7 6 5 26 25 H 1.08997 * 109.58668 * 246.20126 * 12 11 9 27 26 H 1.09004 * 109.58687 * 6.62878 * 12 11 9 28 27 H 1.08995 * 109.63085 * 294.86794 * 13 12 11 29 28 H 1.08995 * 109.42646 * 174.72347 * 13 12 11 30 29 H 1.09003 * 109.45271 * 58.52462 * 14 13 12 31 30 H 1.09001 * 109.46814 * 55.06900 * 15 14 13 32 31 H 1.08996 * 109.46878 * 175.06828 * 15 14 13 33 32 H 0.96693 * 113.99959 * 179.97438 * 17 16 15 34 33 H 0.96702 * 113.99821 * 180.02562 * 18 16 15 35 34 H 1.09000 * 109.49894 * 301.41304 * 19 14 13 36 35 H 1.09005 * 109.49356 * 181.31712 * 19 14 13 37 36 H 1.09003 * 109.58496 * 353.37350 * 20 11 9 38 37 H 1.08997 * 109.58760 * 113.65556 * 20 11 9 39 38 H 1.07997 * 125.78645 * 179.89044 * 21 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 1.2260 0.0000 0.0000 3 8 1.8390 1.0617 0.0000 4 6 1.9303 -1.2201 -0.0005 5 6 1.2506 -2.3974 -0.0005 6 6 1.9581 -3.6229 -0.0005 7 6 1.3958 -4.8680 -0.0010 8 6 2.4661 -5.7949 -0.0059 9 6 2.3594 -7.2661 -0.0137 10 8 3.2416 -7.9423 0.4794 11 7 1.2842 -7.8609 -0.5675 12 6 0.2739 -7.0672 -1.2803 13 6 0.0833 -7.6650 -2.6827 14 6 -0.2605 -9.1508 -2.5551 15 6 -0.4885 -9.7426 -3.9475 16 8 -1.8327 -8.9346 -6.0093 17 8 -2.8150 -8.6162 -3.7770 18 6 0.8943 -9.8864 -1.8712 19 6 1.0969 -9.3145 -0.4646 20 6 3.6279 -5.0517 0.0005 21 8 3.3006 -3.7567 0.0003 22 1 3.0104 -1.2202 -0.0001 23 1 0.1707 -2.3973 -0.0005 24 1 0.3410 -5.0999 -0.0019 25 1 -0.6689 -7.1007 -0.7345 26 1 0.6132 -6.0347 -1.3647 27 1 1.0029 -7.5523 -3.2569 28 1 -0.7294 -7.1458 -3.1907 29 1 -1.1664 -9.2639 -1.9597 30 1 0.3850 -9.5514 -4.5710 31 1 -0.6468 -10.8178 -3.8638 32 1 -2.6473 -8.5139 -6.3164 33 1 -3.5490 -8.2217 -4.2677 34 1 1.8062 -9.7528 -2.4532 35 1 0.6587 -10.9484 -1.8017 36 1 1.9794 -9.7654 -0.0105 37 1 0.2212 -9.5276 0.1485 38 1 4.6320 -5.4494 0.0008 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850776.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 22:18:50 Heat of formation + Delta-G solvation = -88.710650 kcal Electronic energy + Delta-G solvation = -25342.520558 eV Core-core repulsion = 21191.959299 eV Total energy + Delta-G solvation = -4150.561259 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.83 seconds Orbital eigenvalues (eV) -43.87345 -41.22398 -39.89193 -38.89093 -35.59300 -35.31372 -34.67075 -34.18264 -32.75813 -32.18663 -32.08291 -30.14625 -29.21373 -25.49962 -25.28938 -24.54162 -23.27846 -22.37372 -21.38597 -20.27398 -19.33996 -18.49484 -17.87423 -17.36940 -17.02143 -16.87459 -16.31157 -16.14639 -15.98884 -15.67359 -15.52416 -15.30663 -15.23176 -14.86928 -14.69888 -14.58224 -14.39079 -14.08039 -13.74995 -13.60226 -13.20049 -12.96981 -12.46665 -12.37050 -11.95172 -11.88062 -11.62369 -11.26318 -10.93314 -10.81802 -10.79337 -10.49569 -10.36184 -9.96122 -9.92051 -9.81801 -9.01400 -6.31096 -1.92511 -0.41015 0.42156 1.56239 1.71125 1.87095 2.09783 2.71962 3.20386 3.28708 3.42634 3.46081 3.57078 3.64995 3.75386 3.80984 3.91219 4.10354 4.12319 4.17919 4.21766 4.31452 4.41107 4.53771 4.62392 4.65192 4.74149 4.81891 4.87238 4.93195 4.97729 5.00920 5.15308 5.23869 5.42914 5.47041 5.90081 6.16647 6.59886 6.78943 6.98579 7.81295 8.14598 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.014015 B = 0.003916 C = 0.003215 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1997.311605 B = 7148.599876 C = 8708.386949 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.727 6.727 2 C 0.487 3.513 3 O -0.744 6.744 4 C -0.208 4.208 5 C -0.033 4.033 6 C -0.003 4.003 7 C -0.138 4.138 8 C -0.253 4.253 9 C 0.601 3.399 10 O -0.569 6.569 11 N -0.602 5.602 12 C 0.089 3.911 13 C -0.133 4.133 14 C -0.144 4.144 15 C 0.401 3.599 16 O -0.801 6.801 17 O -0.743 6.743 18 C -0.099 4.099 19 C 0.109 3.891 20 C 0.060 3.940 21 O -0.170 6.170 22 H 0.116 0.884 23 H 0.154 0.846 24 H 0.186 0.814 25 H 0.084 0.916 26 H 0.098 0.902 27 H 0.085 0.915 28 H 0.075 0.925 29 H 0.123 0.877 30 H 0.173 0.827 31 H 0.196 0.804 32 H 0.322 0.678 33 H 0.327 0.673 34 H 0.099 0.901 35 H 0.141 0.859 36 H 0.102 0.898 37 H 0.091 0.909 38 H 0.250 0.750 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.771 -35.394 -3.517 35.768 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 -0.647 6.647 2 C 0.329 3.671 3 O -0.664 6.664 4 C -0.228 4.228 5 C -0.051 4.051 6 C -0.051 4.051 7 C -0.156 4.156 8 C -0.257 4.257 9 C 0.391 3.609 10 O -0.449 6.449 11 N -0.334 5.334 12 C -0.033 4.033 13 C -0.172 4.172 14 C -0.162 4.162 15 C 0.362 3.638 16 O -0.632 6.632 17 O -0.576 6.576 18 C -0.136 4.136 19 C -0.012 4.012 20 C -0.012 4.012 21 O -0.064 6.064 22 H 0.134 0.866 23 H 0.171 0.829 24 H 0.203 0.797 25 H 0.102 0.898 26 H 0.116 0.884 27 H 0.103 0.897 28 H 0.093 0.907 29 H 0.141 0.859 30 H 0.190 0.810 31 H 0.214 0.786 32 H 0.155 0.845 33 H 0.161 0.839 34 H 0.118 0.882 35 H 0.159 0.841 36 H 0.121 0.879 37 H 0.109 0.891 38 H 0.266 0.734 Dipole moment (debyes) X Y Z Total from point charges 5.474 -35.823 -2.604 36.333 hybrid contribution -1.666 1.542 -0.718 2.381 sum 3.808 -34.281 -3.322 34.652 Atomic orbital electron populations 1.90726 1.19159 1.92074 1.62766 1.16306 0.86339 0.88022 0.76395 1.90741 1.74387 1.38073 1.63202 1.23584 1.00742 0.95929 1.02507 1.20753 0.99653 0.88072 0.96642 1.19500 0.80014 0.95345 1.10287 1.22369 1.01158 0.89194 1.02909 1.20531 0.93916 0.94541 1.16697 1.17197 0.81342 0.85394 0.77014 1.90770 1.40336 1.65578 1.48264 1.47955 1.22347 1.08985 1.54111 1.22405 0.91875 0.96785 0.92233 1.22105 1.03276 0.94790 0.96989 1.22559 1.02107 0.97529 0.94049 1.32794 0.51503 0.91503 0.87951 1.93354 1.38464 1.84596 1.46828 1.93341 1.43353 1.85531 1.35328 1.22045 0.94905 1.01909 0.94763 1.21840 1.04382 0.78021 0.97004 1.25564 1.01110 0.78401 0.96083 1.84067 1.24262 1.28564 1.69550 0.86591 0.82870 0.79711 0.89814 0.88393 0.89678 0.90656 0.85944 0.80986 0.78641 0.84457 0.83911 0.88206 0.84118 0.87936 0.89112 0.73433 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 -0.73 -53.21 17.00 16.76 0.28 -52.93 16 2 C 0.49 33.69 7.79 68.47 0.53 34.22 16 3 O -0.74 -56.90 17.99 16.76 0.30 -56.60 16 4 C -0.21 -11.12 9.49 22.38 0.21 -10.91 16 5 C -0.03 -1.41 9.37 22.54 0.21 -1.19 16 6 C 0.00 -0.11 6.77 22.70 0.15 0.04 16 7 C -0.14 -3.43 8.37 22.72 0.19 -3.24 16 8 C -0.25 -5.70 5.60 -20.08 -0.11 -5.82 16 9 C 0.60 11.97 7.64 86.69 0.66 12.63 16 10 O -0.57 -14.09 16.44 -4.02 -0.07 -14.16 16 11 N -0.60 -7.47 2.97 -821.84 -2.44 -9.90 16 12 C 0.09 1.08 5.28 86.51 0.46 1.54 16 13 C -0.13 -1.22 5.38 30.82 0.17 -1.06 16 14 C -0.14 -0.22 1.95 -10.77 -0.02 -0.24 16 15 C 0.40 0.12 8.82 71.98 0.64 0.75 16 16 O -0.80 -25.13 17.78 -127.47 -2.27 -27.40 16 17 O -0.74 -20.49 16.37 -127.47 -2.09 -22.58 16 18 C -0.10 0.38 5.36 30.67 0.16 0.54 16 19 C 0.11 0.53 6.44 86.36 0.56 1.08 16 20 C 0.06 1.37 12.04 67.74 0.82 2.19 16 21 O -0.17 -5.26 10.10 -1.79 -0.02 -5.28 16 22 H 0.12 5.80 7.70 -2.91 -0.02 5.78 16 23 H 0.15 6.57 7.45 -2.91 -0.02 6.55 16 24 H 0.19 3.68 6.42 -2.91 -0.02 3.66 16 25 H 0.08 0.96 8.14 -2.39 -0.02 0.94 16 26 H 0.10 1.55 4.08 -2.39 -0.01 1.54 16 27 H 0.08 0.64 8.14 -2.39 -0.02 0.62 16 28 H 0.07 1.20 7.71 -2.39 -0.02 1.18 16 29 H 0.12 0.55 7.73 -2.39 -0.02 0.54 16 30 H 0.17 -0.98 8.14 -2.39 -0.02 -1.00 16 31 H 0.20 -2.11 8.14 -2.39 -0.02 -2.13 16 32 H 0.32 9.75 8.90 -74.06 -0.66 9.09 16 33 H 0.33 9.01 8.90 -74.06 -0.66 8.35 16 34 H 0.10 -0.49 8.14 -2.39 -0.02 -0.51 16 35 H 0.14 -1.64 8.14 -2.38 -0.02 -1.66 16 36 H 0.10 0.75 7.00 -2.39 -0.02 0.73 16 37 H 0.09 0.26 8.14 -2.39 -0.02 0.24 16 38 H 0.25 3.64 8.06 -2.91 -0.02 3.62 16 Total: -1.00 -117.50 329.90 -3.27 -120.77 By element: Atomic # 1 Polarization: 39.14 SS G_CDS: -1.60 Total: 37.54 kcal Atomic # 6 Polarization: 25.92 SS G_CDS: 4.62 Total: 30.54 kcal Atomic # 7 Polarization: -7.47 SS G_CDS: -2.44 Total: -9.90 kcal Atomic # 8 Polarization: -175.09 SS G_CDS: -3.85 Total: -178.94 kcal Total: -117.50 -3.27 -120.77 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. REAL300009850776.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 32.056 kcal (2) G-P(sol) polarization free energy of solvation -117.497 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -85.441 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.270 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.766 kcal (6) G-S(sol) free energy of system = (1) + (5) -88.711 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.84 seconds