Wall clock time and date at job start Fri Jan 17 2020 01:30:29 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 1.21924 * 1 3 3 O 1.21919 * 120.00021 * 2 1 4 4 C 1.50706 * 119.99602 * 179.72793 * 2 1 3 5 5 C 1.54790 * 113.44432 * 358.54644 * 4 2 1 6 6 O 1.43296 * 107.19845 * 214.10682 * 5 4 2 7 7 C 1.44020 * 109.52416 * 358.20709 * 6 5 4 8 8 C 1.52998 * 112.36932 * 149.08348 * 7 6 5 9 9 N 1.46896 * 109.47261 * 66.45216 * 8 7 6 10 10 H 1.00904 * 109.47279 * 300.00425 * 9 8 7 11 11 H 1.00901 * 109.47373 * 60.00485 * 9 8 7 12 12 C 1.46905 * 109.47244 * 180.02562 * 9 8 7 13 13 C 1.50695 * 109.46926 * 180.02562 * 12 9 8 14 14 C 1.38371 * 119.87714 * 269.72109 * 13 12 9 15 15 C 1.37982 * 120.12242 * 179.76895 * 14 13 12 16 16 C 1.39392 * 119.87278 * 0.53330 * 15 14 13 17 Xx 1.57001 * 120.11820 * 179.70214 * 16 15 14 18 17 O 1.41999 * 119.99609 * 180.02562 * 17 16 15 19 18 O 1.42001 * 119.99848 * 0.02562 * 17 16 15 20 19 C 1.39388 * 119.75778 * 359.72328 * 16 15 14 21 20 C 1.37967 * 119.88016 * 0.02562 * 20 16 15 22 21 C 1.55211 * 104.54551 * 26.90882 * 7 6 5 23 22 C 1.53884 * 107.54621 * 273.17145 * 7 6 5 24 23 C 1.52983 * 109.14837 * 45.95607 * 23 7 6 25 24 C 1.54028 * 113.24321 * 120.71760 * 4 2 1 26 25 H 1.09008 * 109.88853 * 333.49432 * 5 4 2 27 26 H 1.08995 * 109.89700 * 94.53523 * 5 4 2 28 27 H 1.09005 * 109.47529 * 186.45899 * 8 7 6 29 28 H 1.09003 * 109.46737 * 306.45589 * 8 7 6 30 29 H 1.09002 * 109.47076 * 300.00396 * 12 9 8 31 30 H 1.09003 * 109.46770 * 60.00363 * 12 9 8 32 31 H 1.07994 * 119.94041 * 0.02989 * 14 13 12 33 32 H 1.07997 * 120.06443 * 180.23868 * 15 14 13 34 33 H 0.96703 * 113.99455 * 180.02562 * 18 17 16 35 34 H 0.96703 * 113.99380 * 180.02562 * 19 17 16 36 35 H 1.07996 * 120.05767 * 180.02562 * 20 16 15 37 36 H 1.07998 * 119.94529 * 179.97438 * 21 20 16 38 37 H 1.09001 * 111.35785 * 202.23812 * 22 7 6 39 38 H 1.08996 * 111.35430 * 77.46847 * 22 7 6 40 39 H 1.09004 * 109.52881 * 165.86030 * 23 7 6 41 40 H 1.09001 * 109.52869 * 285.99266 * 23 7 6 42 41 H 1.09000 * 109.32994 * 174.91463 * 24 23 7 43 42 H 1.09003 * 109.32429 * 294.38409 * 24 23 7 44 43 H 1.08993 * 109.60319 * 311.69144 * 25 4 2 45 44 H 1.09006 * 109.59350 * 72.15877 * 25 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 6 1.0511 -2.5481 0.0481 6 8 1.7259 -3.5502 0.8187 7 6 3.0144 -3.0549 1.2295 8 6 3.4603 -3.6359 2.5728 9 7 3.6974 -5.0783 2.4279 10 1 2.8457 -5.5311 2.1317 11 1 4.4179 -5.2332 1.7388 12 6 4.1249 -5.6363 3.7179 13 6 4.3687 -7.1159 3.5691 14 6 3.3368 -8.0104 3.7921 15 6 3.5532 -9.3660 3.6526 16 6 4.8171 -9.8344 3.2971 17 8 6.3601 -11.8503 2.7820 18 8 4.0129 -12.2959 3.3665 19 6 5.8542 -8.9291 3.0789 20 6 5.6253 -7.5755 3.2161 21 6 2.8413 -1.5133 1.2800 22 6 4.0121 -3.3641 0.0995 23 6 3.3881 -2.9739 -1.2417 24 6 2.9027 -1.4760 -1.2097 25 1 0.1036 -2.2914 0.5221 26 1 0.8728 -2.9121 -0.9637 27 1 4.3803 -3.1467 2.8929 28 1 2.6819 -3.4686 3.3173 29 1 5.0448 -5.1472 4.0383 30 1 3.3462 -5.4690 4.4621 31 1 2.3592 -7.6467 4.0717 32 1 2.7462 -10.0631 3.8231 33 1 6.4194 -12.8130 2.7117 34 1 4.2654 -13.2220 3.2489 35 1 6.8352 -9.2866 2.8029 36 1 6.4283 -6.8731 3.0477 37 1 3.8007 -1.0031 1.1941 38 1 2.3085 -1.2030 2.1789 39 1 4.9275 -2.7931 0.2553 40 1 4.2430 -4.4294 0.0987 41 1 4.1243 -3.1068 -2.0344 42 1 2.5289 -3.6148 -1.4398 43 1 2.3581 -1.2368 -2.1230 44 1 3.7616 -0.8124 -1.1090 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 REAL300018693551.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 01:30:29 Heat of formation + Delta-G solvation = 10.060633 kcal Electronic energy + Delta-G solvation = -27827.212875 eV Core-core repulsion = 23674.885875 eV Total energy + Delta-G solvation = -4152.327000 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 = 1.09 seconds Orbital eigenvalues (eV) -42.62371 -41.50755 -39.92550 -39.03128 -35.38180 -34.93837 -34.01945 -33.19037 -32.89764 -32.58620 -32.23758 -31.58800 -27.66032 -26.84692 -26.09951 -24.40097 -24.27322 -22.93233 -22.43746 -21.19517 -19.80098 -19.59239 -18.50643 -17.62207 -17.19394 -17.00444 -16.85468 -16.42748 -16.19036 -16.03317 -15.70590 -15.69390 -15.55763 -15.29944 -15.27372 -14.97841 -14.70567 -14.54646 -14.07168 -13.80089 -13.69374 -13.61550 -13.32614 -13.31466 -12.91543 -12.59986 -12.57837 -12.18356 -11.66916 -11.45551 -11.38842 -11.30116 -11.28588 -10.85783 -10.73914 -10.65579 -10.39787 -10.34397 -10.29738 -9.54820 -6.68008 -2.83163 -0.91195 -0.37496 1.07731 1.91793 2.34458 2.69696 2.74627 2.86250 3.08019 3.12259 3.25613 3.32046 3.39240 3.52705 3.58228 3.66978 3.75285 3.89780 4.05994 4.10098 4.18103 4.19858 4.23961 4.26543 4.37154 4.40340 4.53908 4.56702 4.59895 4.65057 4.70735 4.73382 4.76441 4.77628 4.87916 4.92522 4.96557 5.05693 5.10428 5.10759 5.15670 5.29955 5.43491 5.77038 6.27478 6.45464 7.99878 8.25068 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.478 3.522 3 O -0.739 6.739 4 C -0.161 4.161 5 C 0.092 3.908 6 O -0.361 6.361 7 C 0.079 3.921 8 C 0.039 3.961 9 N -0.503 5.503 10 H 0.443 0.557 11 H 0.441 0.559 12 C 0.055 3.945 13 C -0.108 4.108 14 C -0.018 4.018 15 C -0.125 4.125 16 C 0.326 3.674 17 O -0.749 6.749 18 O -0.754 6.754 19 C -0.121 4.121 20 C -0.012 4.012 21 C -0.115 4.115 22 C -0.135 4.135 23 C -0.118 4.118 24 C -0.105 4.105 25 H 0.045 0.955 26 H 0.065 0.935 27 H 0.193 0.807 28 H 0.158 0.842 29 H 0.194 0.806 30 H 0.179 0.821 31 H 0.221 0.779 32 H 0.163 0.837 33 H 0.334 0.666 34 H 0.333 0.667 35 H 0.169 0.831 36 H 0.234 0.766 37 H 0.097 0.903 38 H 0.066 0.934 39 H 0.108 0.892 40 H 0.127 0.873 41 H 0.081 0.919 42 H 0.066 0.934 43 H 0.020 0.980 44 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.635 -15.905 14.907 26.826 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 -0.660 6.660 2 C 0.318 3.682 3 O -0.657 6.657 4 C -0.163 4.163 5 C 0.015 3.985 6 O -0.281 6.281 7 C 0.040 3.960 8 C -0.083 4.083 9 N 0.003 4.997 10 H 0.277 0.723 11 H 0.277 0.723 12 C -0.065 4.065 13 C -0.109 4.109 14 C -0.035 4.035 15 C -0.142 4.142 16 C 0.321 3.679 17 O -0.580 6.580 18 O -0.586 6.586 19 C -0.138 4.138 20 C -0.029 4.029 21 C -0.153 4.153 22 C -0.172 4.172 23 C -0.156 4.156 24 C -0.143 4.143 25 H 0.064 0.936 26 H 0.083 0.917 27 H 0.210 0.790 28 H 0.176 0.824 29 H 0.211 0.789 30 H 0.196 0.804 31 H 0.238 0.762 32 H 0.180 0.820 33 H 0.169 0.831 34 H 0.168 0.832 35 H 0.186 0.814 36 H 0.250 0.750 37 H 0.116 0.884 38 H 0.085 0.915 39 H 0.127 0.873 40 H 0.145 0.855 41 H 0.100 0.900 42 H 0.085 0.915 43 H 0.039 0.961 44 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 15.139 -14.076 15.367 25.758 hybrid contribution -0.381 -2.492 -1.571 2.970 sum 14.759 -16.569 13.796 26.128 Atomic orbital electron populations 1.90622 1.20600 1.91523 1.63245 1.19009 0.85840 0.88461 0.74877 1.90617 1.74448 1.37515 1.63159 1.23234 0.97496 0.95953 0.99659 1.22637 0.94563 0.85908 0.95397 1.88232 1.29918 1.38397 1.71558 1.23242 0.85595 0.91708 0.95467 1.23646 1.11270 0.77681 0.95741 1.44158 1.22460 1.14893 1.18225 0.72287 0.72288 1.22826 1.12252 0.86700 0.84769 1.20420 0.92818 0.96993 1.00627 1.21942 1.03421 0.83951 0.94235 1.22127 0.94733 0.97229 1.00148 1.29199 0.96233 0.34312 1.08170 1.93346 1.45419 1.23202 1.96079 1.93357 1.43911 1.25497 1.95835 1.22197 1.00954 0.89780 1.00908 1.22013 0.99680 0.87797 0.93376 1.23142 1.00226 0.96617 0.95322 1.22432 0.98404 1.04666 0.91676 1.22320 1.01296 0.91838 1.00117 1.22469 0.97421 0.99652 0.94762 0.93644 0.91733 0.78977 0.82369 0.78896 0.80357 0.76210 0.81963 0.83142 0.83241 0.81407 0.74982 0.88440 0.91483 0.87337 0.85471 0.90026 0.91510 0.96096 0.92372 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 -36.17 16.70 19.04 0.32 -35.85 16 2 C 0.48 19.02 7.12 71.24 0.51 19.53 16 3 O -0.74 -35.84 17.96 19.06 0.34 -35.49 16 4 C -0.16 -2.46 1.05 -51.08 -0.05 -2.51 16 5 C 0.09 0.72 5.91 72.59 0.43 1.15 16 6 O -0.36 4.58 10.10 -148.98 -1.50 3.07 16 7 C 0.08 -1.82 1.13 -9.74 -0.01 -1.83 16 8 C 0.04 -1.75 5.04 86.30 0.43 -1.32 16 9 N -0.50 28.01 1.66 -517.92 -0.86 27.15 16 10 H 0.44 -24.45 8.43 -89.69 -0.76 -25.21 16 11 H 0.44 -26.33 6.70 -89.69 -0.60 -26.93 16 12 C 0.06 -3.21 5.50 85.55 0.47 -2.74 16 13 C -0.11 5.15 5.36 -19.80 -0.11 5.05 16 14 C -0.02 0.72 9.68 22.24 0.22 0.94 16 15 C -0.12 2.91 9.75 22.49 0.22 3.13 16 16 C 0.33 -4.52 9.80 22.82 0.22 -4.30 16 17 O -0.75 -9.83 17.25 -127.47 -2.20 -12.02 16 18 O -0.75 -10.58 17.25 -127.47 -2.20 -12.78 16 19 C -0.12 3.04 9.75 22.48 0.22 3.26 16 20 C -0.01 0.49 9.68 22.24 0.22 0.71 16 21 C -0.11 0.29 5.27 32.24 0.17 0.46 16 22 C -0.13 3.35 4.98 30.89 0.15 3.51 16 23 C -0.12 0.94 5.67 32.18 0.18 1.12 16 24 C -0.11 -1.05 5.23 32.53 0.17 -0.88 16 25 H 0.05 0.78 7.25 -2.38 -0.02 0.76 16 26 H 0.06 0.58 6.66 -2.39 -0.02 0.56 16 27 H 0.19 -9.98 8.14 -2.38 -0.02 -10.00 16 28 H 0.16 -7.17 8.14 -2.39 -0.02 -7.18 16 29 H 0.19 -12.42 8.08 -2.39 -0.02 -12.44 16 30 H 0.18 -10.90 8.08 -2.39 -0.02 -10.92 16 31 H 0.22 -10.47 8.06 -2.91 -0.02 -10.49 16 32 H 0.16 -2.83 7.77 -2.91 -0.02 -2.85 16 33 H 0.33 3.81 8.90 -74.05 -0.66 3.15 16 34 H 0.33 4.03 8.90 -74.06 -0.66 3.37 16 35 H 0.17 -3.39 7.77 -2.91 -0.02 -3.41 16 36 H 0.23 -12.20 8.06 -2.91 -0.02 -12.22 16 37 H 0.10 -0.36 7.79 -2.39 -0.02 -0.37 16 38 H 0.07 0.02 8.14 -2.39 -0.02 0.00 16 39 H 0.11 -2.96 8.02 -2.38 -0.02 -2.98 16 40 H 0.13 -4.90 6.40 -2.39 -0.02 -4.92 16 41 H 0.08 -0.78 8.14 -2.39 -0.02 -0.80 16 42 H 0.07 -0.42 6.02 -2.39 -0.01 -0.43 16 43 H 0.02 0.37 8.14 -2.39 -0.02 0.35 16 44 H 0.06 0.67 8.01 -2.38 -0.02 0.65 16 Total: 0.00 -157.30 353.45 -5.68 -162.98 By element: Atomic # 1 Polarization: -119.30 SS G_CDS: -3.02 Total: -122.33 kcal Atomic # 6 Polarization: 21.83 SS G_CDS: 3.44 Total: 25.27 kcal Atomic # 7 Polarization: 28.01 SS G_CDS: -0.86 Total: 27.15 kcal Atomic # 8 Polarization: -87.83 SS G_CDS: -5.24 Total: -93.07 kcal Total: -157.30 -5.68 -162.98 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. REAL300018693551.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 173.042 kcal (2) G-P(sol) polarization free energy of solvation -157.298 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 15.744 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.684 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -162.981 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.061 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.09 seconds