Wall clock time and date at job start Fri Jan 17 2020 01:23:06 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= 0 * 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 1.21920 * 1 3 3 O 1.21930 * 119.99966 * 2 1 4 4 C 1.50697 * 120.00330 * 179.97438 * 2 1 3 5 5 C 1.53321 * 109.93646 * 240.25709 * 4 2 1 6 6 C 1.54381 * 108.17813 * 177.85827 * 5 4 2 7 7 C 1.53150 * 109.17686 * 359.86007 * 6 5 4 8 8 C 1.52998 * 109.76806 * 181.31256 * 7 6 5 9 9 N 1.46898 * 109.47549 * 60.09869 * 8 7 6 10 10 H 1.00901 * 109.47164 * 300.00791 * 9 8 7 11 11 H 1.00900 * 109.46521 * 60.00305 * 9 8 7 12 12 C 1.46897 * 109.47133 * 179.97438 * 9 8 7 13 13 C 1.50704 * 109.46906 * 180.02562 * 12 9 8 14 14 C 1.38369 * 119.87979 * 269.72596 * 13 12 9 15 15 C 1.37975 * 120.12160 * 179.76590 * 14 13 12 16 16 C 1.39389 * 119.87376 * 0.52905 * 15 14 13 17 Xx 1.57005 * 120.11647 * 179.69928 * 16 15 14 18 17 O 1.41999 * 119.99810 * 180.02562 * 17 16 15 19 18 O 1.41996 * 120.00129 * 0.02732 * 17 16 15 20 19 C 1.39384 * 119.76239 * 359.72801 * 16 15 14 21 20 C 1.37975 * 119.87578 * 359.97438 * 20 16 15 22 21 C 1.53146 * 109.22939 * 61.18408 * 7 6 5 23 22 C 1.53222 * 109.03250 * 299.12773 * 22 7 6 24 23 O 1.42935 * 109.36759 * 301.52072 * 7 6 5 25 24 C 1.42920 * 114.21398 * 59.79051 * 24 7 6 26 25 H 1.09001 * 109.58642 * 297.05089 * 5 4 2 27 26 H 1.08997 * 109.58698 * 57.33863 * 5 4 2 28 27 H 1.09004 * 109.21787 * 240.10176 * 6 5 4 29 28 H 1.09005 * 109.72222 * 119.92170 * 6 5 4 30 29 H 1.08995 * 109.47056 * 180.10436 * 8 7 6 31 30 H 1.09000 * 109.47040 * 300.10063 * 8 7 6 32 31 H 1.08998 * 109.47045 * 299.99995 * 12 9 8 33 32 H 1.09000 * 109.47224 * 60.00336 * 12 9 8 34 33 H 1.07997 * 119.93693 * 0.02562 * 14 13 12 35 34 H 1.07999 * 120.05762 * 180.23581 * 15 14 13 36 35 H 0.96703 * 113.99991 * 180.02562 * 18 17 16 37 36 H 0.96704 * 114.00057 * 179.97438 * 19 17 16 38 37 H 1.07996 * 120.06391 * 180.02562 * 20 16 15 39 38 H 1.08000 * 119.94278 * 180.02562 * 21 20 16 40 39 H 1.09001 * 109.54240 * 58.98707 * 22 7 6 41 40 H 1.09001 * 109.54460 * 179.25725 * 22 7 6 42 41 H 1.09008 * 109.58719 * 239.84094 * 23 22 7 43 42 H 1.08997 * 109.70571 * 119.48993 * 23 22 7 44 43 H 1.09004 * 109.50695 * 119.93685 * 25 24 7 45 44 H 1.09004 * 109.50308 * 240.06420 * 25 24 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 2.8534 -1.3996 1.2521 6 6 3.5631 -2.7706 1.2391 7 6 3.1356 -3.5466 -0.0101 8 6 3.8063 -4.9217 -0.0199 9 7 3.4036 -5.6716 1.1772 10 1 3.6868 -5.1650 2.0026 11 1 2.4011 -5.7864 1.1806 12 6 4.0471 -6.9920 1.1674 13 6 3.6334 -7.7616 2.3953 14 6 4.3837 -7.6662 3.5540 15 6 4.0068 -8.3648 4.6825 16 6 2.8740 -9.1764 4.6506 17 8 1.2898 -10.8060 5.8938 18 8 3.2089 -9.8791 7.1214 19 6 2.1249 -9.2731 3.4791 20 6 2.5076 -8.5652 2.3583 21 6 3.5537 -2.7635 -1.2581 22 6 2.8536 -1.4006 -1.2507 23 8 1.7153 -3.7074 -0.0053 24 6 0.9862 -2.4782 0.0009 25 1 3.5999 -0.6055 1.2345 26 1 2.2339 -1.2992 2.1432 27 1 3.2796 -3.3299 2.1306 28 1 4.6434 -2.6255 1.2262 29 1 3.5003 -5.4688 -0.9115 30 1 4.8893 -4.7976 -0.0237 31 1 3.7406 -7.5390 0.2758 32 1 5.1301 -6.8684 1.1635 33 1 5.2636 -7.0404 3.5763 34 1 4.5910 -8.2865 5.5875 35 1 1.1050 -11.2595 6.7277 36 1 2.8664 -10.4088 7.8543 37 1 1.2462 -9.9002 3.4490 38 1 1.9277 -8.6390 1.4501 39 1 4.6340 -2.6185 -1.2525 40 1 3.2635 -3.3178 -2.1506 41 1 2.2338 -1.3033 -2.1421 42 1 3.5984 -0.6050 -1.2349 43 1 0.3562 -2.4242 -0.8869 44 1 0.3629 -2.4293 0.8938 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018648554.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:23:06 Heat of formation + Delta-G solvation = 1.674247 kcal Electronic energy + Delta-G solvation = -27941.205649 eV Core-core repulsion = 23788.514988 eV Total energy + Delta-G solvation = -4152.690661 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 1.06 seconds Orbital eigenvalues (eV) -42.66581 -41.48864 -39.98977 -38.98957 -35.51123 -34.96182 -34.17368 -33.20460 -32.89368 -32.59039 -32.39745 -31.88309 -28.07108 -26.58864 -25.85459 -24.39684 -24.01834 -23.59904 -22.68474 -21.03531 -19.70164 -18.88688 -18.09089 -17.75367 -17.58701 -17.29297 -16.84462 -16.69379 -16.29282 -16.17476 -15.68027 -15.66061 -15.40414 -15.30086 -15.15621 -14.97654 -14.63249 -14.47650 -14.18911 -13.71358 -13.67212 -13.57158 -13.31127 -13.19998 -13.08734 -12.74199 -12.62191 -12.55297 -12.07027 -11.40644 -11.39113 -11.29090 -10.97673 -10.84265 -10.73530 -10.49638 -10.41721 -10.32260 -10.30377 -9.53956 -6.68695 -2.82819 -0.90162 -0.36989 1.16049 1.94475 2.35931 2.73855 2.75775 2.88079 3.11670 3.12676 3.33825 3.34780 3.51292 3.57703 3.60970 3.68500 3.70672 3.82120 4.02004 4.11413 4.20060 4.24459 4.26734 4.28775 4.38051 4.40019 4.43417 4.56443 4.60982 4.63579 4.73146 4.75939 4.76730 4.85379 4.90254 4.95690 4.99118 5.09658 5.11733 5.18258 5.21304 5.31181 5.37704 6.01202 6.26890 6.44845 7.98591 8.21566 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.744 6.744 2 C 0.466 3.534 3 O -0.744 6.744 4 C -0.154 4.154 5 C -0.102 4.102 6 C -0.141 4.141 7 C 0.085 3.915 8 C 0.040 3.960 9 N -0.512 5.512 10 H 0.438 0.562 11 H 0.441 0.559 12 C 0.058 3.942 13 C -0.109 4.109 14 C -0.014 4.014 15 C -0.123 4.123 16 C 0.325 3.675 17 O -0.754 6.754 18 O -0.750 6.750 19 C -0.126 4.126 20 C -0.018 4.018 21 C -0.126 4.126 22 C -0.104 4.104 23 O -0.365 6.365 24 C 0.120 3.880 25 H 0.044 0.956 26 H 0.040 0.960 27 H 0.113 0.887 28 H 0.128 0.872 29 H 0.172 0.828 30 H 0.199 0.801 31 H 0.185 0.815 32 H 0.196 0.804 33 H 0.233 0.767 34 H 0.167 0.833 35 H 0.333 0.667 36 H 0.333 0.667 37 H 0.163 0.837 38 H 0.224 0.776 39 H 0.119 0.881 40 H 0.098 0.902 41 H 0.028 0.972 42 H 0.045 0.955 43 H 0.041 0.959 44 H 0.055 0.945 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.609 -26.783 -5.231 34.197 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 -0.663 6.663 2 C 0.306 3.694 3 O -0.662 6.662 4 C -0.157 4.157 5 C -0.140 4.140 6 C -0.178 4.178 7 C 0.045 3.955 8 C -0.082 4.082 9 N -0.005 5.005 10 H 0.273 0.727 11 H 0.276 0.724 12 C -0.062 4.062 13 C -0.110 4.110 14 C -0.031 4.031 15 C -0.141 4.141 16 C 0.319 3.681 17 O -0.586 6.586 18 O -0.582 6.582 19 C -0.143 4.143 20 C -0.035 4.035 21 C -0.164 4.164 22 C -0.143 4.143 23 O -0.285 6.285 24 C 0.043 3.957 25 H 0.063 0.937 26 H 0.059 0.941 27 H 0.131 0.869 28 H 0.147 0.853 29 H 0.190 0.810 30 H 0.216 0.784 31 H 0.202 0.798 32 H 0.213 0.787 33 H 0.250 0.750 34 H 0.184 0.816 35 H 0.168 0.832 36 H 0.168 0.832 37 H 0.180 0.820 38 H 0.241 0.759 39 H 0.137 0.863 40 H 0.116 0.884 41 H 0.047 0.953 42 H 0.064 0.936 43 H 0.060 0.940 44 H 0.073 0.927 Dipole moment (debyes) X Y Z Total from point charges 20.947 -25.929 -6.733 34.006 hybrid contribution -2.251 0.123 3.118 3.848 sum 18.696 -25.806 -3.614 32.071 Atomic orbital electron populations 1.90613 1.20635 1.91740 1.63287 1.19444 0.86036 0.89132 0.74828 1.90609 1.74455 1.37913 1.63240 1.22015 0.98012 0.96360 0.99293 1.21621 0.97549 1.00744 0.94097 1.22721 1.03351 0.93106 0.98617 1.22097 0.81836 0.96455 0.95113 1.23858 1.06431 0.88251 0.89618 1.44229 1.21858 1.15809 1.18623 0.72721 0.72446 1.22853 1.05833 0.79949 0.97615 1.20510 0.94810 0.99447 0.96223 1.22038 1.00844 0.94872 0.85309 1.22211 0.93762 0.94363 1.03756 1.29213 0.96167 0.87981 0.54708 1.93356 1.60230 1.73044 1.31938 1.93349 1.57095 1.70413 1.37355 1.22155 1.02851 1.02491 0.86851 1.21984 0.96180 0.90655 0.94697 1.22177 1.02662 0.92408 0.99124 1.21453 0.97721 1.00669 0.94415 1.87648 1.17424 1.28254 1.95143 1.21795 0.91804 0.81667 1.00416 0.93725 0.94140 0.86861 0.85342 0.81044 0.78385 0.79800 0.78707 0.75030 0.81589 0.83247 0.83184 0.81966 0.75922 0.86303 0.88375 0.95325 0.93650 0.94042 0.92713 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 -0.74 -37.42 16.94 19.06 0.32 -37.10 16 2 C 0.47 19.43 6.76 71.23 0.48 19.91 16 3 O -0.74 -38.05 17.79 19.02 0.34 -37.71 16 4 C -0.15 -2.50 0.72 -52.62 -0.04 -2.54 16 5 C -0.10 -0.52 5.09 31.17 0.16 -0.36 16 6 C -0.14 3.04 4.93 31.11 0.15 3.20 16 7 C 0.08 -2.18 0.88 -10.70 -0.01 -2.19 16 8 C 0.04 -1.99 4.66 86.30 0.40 -1.59 16 9 N -0.51 28.84 1.70 -517.95 -0.88 27.96 16 10 H 0.44 -25.57 6.79 -89.69 -0.61 -26.17 16 11 H 0.44 -24.14 8.07 -89.69 -0.72 -24.86 16 12 C 0.06 -3.47 5.50 85.56 0.47 -3.00 16 13 C -0.11 5.22 5.36 -19.80 -0.11 5.11 16 14 C -0.01 0.56 9.68 22.24 0.22 0.78 16 15 C -0.12 2.94 9.75 22.48 0.22 3.16 16 16 C 0.32 -4.12 9.80 22.82 0.22 -3.89 16 17 O -0.75 -11.39 17.25 -127.47 -2.20 -13.59 16 18 O -0.75 -10.89 17.25 -127.47 -2.20 -13.08 16 19 C -0.13 2.85 9.75 22.48 0.22 3.07 16 20 C -0.02 0.71 9.68 22.24 0.22 0.93 16 21 C -0.13 1.90 5.22 30.72 0.16 2.06 16 22 C -0.10 -0.92 5.00 30.78 0.15 -0.76 16 23 O -0.37 5.43 9.70 -148.98 -1.45 3.99 16 24 C 0.12 0.95 5.31 72.08 0.38 1.33 16 25 H 0.04 0.52 8.14 -2.39 -0.02 0.50 16 26 H 0.04 0.39 8.14 -2.39 -0.02 0.37 16 27 H 0.11 -3.61 6.64 -2.39 -0.02 -3.63 16 28 H 0.13 -3.68 8.14 -2.38 -0.02 -3.70 16 29 H 0.17 -9.06 8.14 -2.39 -0.02 -9.08 16 30 H 0.20 -11.46 8.14 -2.39 -0.02 -11.48 16 31 H 0.18 -11.80 8.08 -2.39 -0.02 -11.82 16 32 H 0.20 -12.98 8.08 -2.39 -0.02 -13.00 16 33 H 0.23 -12.01 8.06 -2.91 -0.02 -12.03 16 34 H 0.17 -3.10 7.77 -2.91 -0.02 -3.12 16 35 H 0.33 4.39 8.90 -74.05 -0.66 3.73 16 36 H 0.33 4.24 8.90 -74.05 -0.66 3.59 16 37 H 0.16 -2.72 7.77 -2.91 -0.02 -2.74 16 38 H 0.22 -10.74 8.06 -2.91 -0.02 -10.76 16 39 H 0.12 -2.60 8.14 -2.39 -0.02 -2.62 16 40 H 0.10 -1.76 8.14 -2.39 -0.02 -1.78 16 41 H 0.03 0.43 8.14 -2.38 -0.02 0.41 16 42 H 0.04 0.65 8.14 -2.39 -0.02 0.64 16 43 H 0.04 0.63 8.11 -2.38 -0.02 0.61 16 44 H 0.05 0.67 8.12 -2.38 -0.02 0.65 16 Total: 0.00 -164.85 355.38 -5.77 -170.62 By element: Atomic # 1 Polarization: -123.28 SS G_CDS: -3.01 Total: -126.29 kcal Atomic # 6 Polarization: 21.91 SS G_CDS: 3.30 Total: 25.21 kcal Atomic # 7 Polarization: 28.84 SS G_CDS: -0.88 Total: 27.96 kcal Atomic # 8 Polarization: -92.31 SS G_CDS: -5.18 Total: -97.49 kcal Total: -164.85 -5.77 -170.62 kcal The number of atoms in the molecule is 44 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. REAL300018648554.mol2 45 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 172.291 kcal (2) G-P(sol) polarization free energy of solvation -164.846 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 7.445 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.770 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -170.617 kcal (6) G-S(sol) free energy of system = (1) + (5) 1.674 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.06 seconds