Wall clock time and date at job start Mon Jan 13 2020 14:42:09 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 1.21523 * 1 3 3 C 1.48095 * 120.00043 * 2 1 4 4 C 1.39535 * 120.02151 * 214.23079 * 3 2 1 5 5 C 1.37879 * 119.97551 * 179.74211 * 4 3 2 6 6 C 1.39335 * 120.02064 * 0.53099 * 5 4 3 7 Xx 1.56996 * 119.97365 * 179.69772 * 6 5 4 8 7 O 1.42013 * 120.00003 * 180.02562 * 7 6 5 9 8 O 1.41997 * 120.00340 * 0.02562 * 7 6 5 10 9 C 1.39337 * 120.04602 * 359.72288 * 6 5 4 11 10 C 1.37872 * 120.02572 * 0.02562 * 10 6 5 12 11 N 1.34779 * 119.99664 * 180.02562 * 2 1 3 13 12 C 1.47150 * 120.97852 * 186.33882 * 12 2 1 14 13 C 1.53300 * 108.38469 * 230.55308 * 13 12 2 15 14 O 1.42960 * 109.22120 * 307.69947 * 14 13 12 16 15 C 1.42968 * 114.16729 * 62.58025 * 15 14 13 17 16 C 1.47155 * 120.98183 * 6.35825 * 12 2 1 18 17 C 1.50701 * 109.68056 * 9.72092 * 17 12 2 19 18 N 1.32103 * 126.53559 * 63.88899 * 18 17 12 20 19 N 1.28935 * 107.64118 * 179.86336 * 19 18 17 21 20 N 1.28782 * 108.89640 * 0.39954 * 20 19 18 22 21 N 1.28944 * 108.88874 * 359.74580 * 21 20 19 23 22 H 1.08003 * 120.00856 * 0.02562 * 4 3 2 24 23 H 1.08000 * 119.98867 * 180.22904 * 5 4 3 25 24 H 0.96694 * 113.99891 * 180.02562 * 8 7 6 26 25 H 0.96701 * 114.00263 * 179.97438 * 9 7 6 27 26 H 1.08008 * 119.98816 * 179.97438 * 10 6 5 28 27 H 1.08001 * 120.01198 * 179.97438 * 11 10 6 29 28 H 1.08998 * 109.68477 * 350.27889 * 13 12 2 30 29 H 1.09000 * 109.68070 * 110.83018 * 13 12 2 31 30 H 1.08998 * 109.51176 * 67.61881 * 14 13 12 32 31 H 1.08992 * 109.51011 * 187.72811 * 14 13 12 33 32 H 1.08998 * 109.51135 * 177.49666 * 16 15 14 34 33 H 1.08998 * 109.51482 * 57.33873 * 16 15 14 35 34 H 1.08999 * 109.67614 * 249.17065 * 17 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2825 0.0000 4 6 3.1698 1.3877 -0.6796 5 6 3.8558 2.5837 -0.6834 6 6 3.3425 3.6839 0.0003 7 8 3.6057 6.1648 0.6982 8 8 5.3609 5.1513 -0.6952 9 6 2.1328 3.5784 0.6836 10 6 1.4427 2.3849 0.6844 11 7 1.8891 -1.1673 -0.0005 12 6 3.3537 -1.1964 0.1388 13 6 3.9290 -2.0661 -0.9849 14 8 3.2660 -3.3327 -0.9861 15 6 1.8630 -3.2587 -1.2508 16 6 1.1819 -2.4501 -0.1408 17 6 -0.2582 -2.1984 -0.5067 18 7 -0.7006 -1.6325 -1.6154 19 7 -1.9880 -1.6023 -1.5519 20 7 -2.3628 -2.1235 -0.4355 21 7 -1.3186 -2.4965 0.2225 22 1 3.5698 0.5338 -1.2063 23 1 4.7937 2.6664 -1.2125 24 1 4.1588 6.9559 0.6411 25 1 5.7698 6.0257 -0.6377 26 1 1.7360 4.4318 1.2136 27 1 0.5053 2.3032 1.2145 28 1 3.7502 -0.1842 0.0592 29 1 3.6221 -1.6214 1.1060 30 1 3.7724 -1.5724 -1.9439 31 1 4.9964 -2.2133 -0.8210 32 1 1.4441 -4.2646 -1.2778 33 1 1.6989 -2.7692 -2.2108 34 1 1.2316 -3.0012 0.7983 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019847498.mol2 35 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 14:42:09 Heat of formation + Delta-G solvation = 120.278970 kcal Electronic energy + Delta-G solvation = -25531.937300 eV Core-core repulsion = 21509.646970 eV Total energy + Delta-G solvation = -4022.290330 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 291.115 amu Computer time = 0.77 seconds Orbital eigenvalues (eV) -43.24793 -42.07654 -40.35095 -39.19262 -36.11659 -34.31419 -33.22519 -32.95368 -32.63992 -32.60769 -32.08357 -30.62005 -28.85048 -25.72598 -24.92427 -24.36328 -23.23347 -22.55386 -22.20724 -20.56505 -18.85748 -17.80653 -17.50950 -17.05445 -16.79951 -16.51641 -16.09381 -16.06564 -15.96841 -15.87151 -15.52972 -15.42341 -15.08343 -14.80626 -14.66429 -14.54465 -14.10547 -13.55799 -13.15631 -12.76460 -12.51963 -12.19740 -11.93001 -11.54389 -11.37022 -11.26344 -11.24669 -11.00073 -10.90316 -10.74539 -10.49130 -10.40644 -10.22025 -9.67375 -9.39973 -6.60015 -3.08069 -1.07448 -0.54770 1.27920 1.47021 2.00360 2.39884 2.52238 2.71586 2.74143 2.95154 3.01036 3.30941 3.32237 3.60500 3.72079 3.92429 3.98698 4.04435 4.09209 4.20394 4.28378 4.33085 4.43645 4.47274 4.65196 4.68837 4.77375 4.86744 4.93515 5.19144 5.50562 5.88570 5.98718 6.12526 6.24545 6.39493 6.54181 6.58196 7.00032 9.24364 Molecular weight = 291.12amu Principal moments of inertia in cm(-1) A = 0.019158 B = 0.005394 C = 0.004447 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1461.209577 B = 5189.681740 C = 6295.191977 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.532 6.532 2 C 0.546 3.454 3 C -0.106 4.106 4 C -0.031 4.031 5 C -0.084 4.084 6 C 0.343 3.657 7 O -0.739 6.739 8 O -0.717 6.717 9 C -0.096 4.096 10 C -0.013 4.013 11 N -0.602 5.602 12 C 0.040 3.960 13 C 0.034 3.966 14 O -0.379 6.379 15 C 0.079 3.921 16 C 0.230 3.770 17 C 0.092 3.908 18 N -0.379 5.379 19 N -0.220 5.220 20 N -0.228 5.228 21 N -0.410 5.410 22 H 0.216 0.784 23 H 0.207 0.793 24 H 0.335 0.665 25 H 0.339 0.661 26 H 0.187 0.813 27 H 0.175 0.825 28 H 0.139 0.861 29 H 0.100 0.900 30 H 0.069 0.931 31 H 0.154 0.846 32 H 0.104 0.896 33 H 0.056 0.944 34 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.374 2.342 1.800 19.598 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 -0.406 6.406 2 C 0.333 3.667 3 C -0.110 4.110 4 C -0.048 4.048 5 C -0.101 4.101 6 C 0.336 3.664 7 O -0.571 6.571 8 O -0.548 6.548 9 C -0.113 4.113 10 C -0.032 4.032 11 N -0.337 5.337 12 C -0.080 4.080 13 C -0.043 4.043 14 O -0.297 6.297 15 C 0.000 4.000 16 C 0.123 3.877 17 C -0.191 4.191 18 N -0.245 5.245 19 N -0.213 5.213 20 N -0.219 5.219 21 N -0.275 5.275 22 H 0.232 0.768 23 H 0.224 0.776 24 H 0.170 0.830 25 H 0.174 0.826 26 H 0.204 0.796 27 H 0.192 0.808 28 H 0.156 0.844 29 H 0.118 0.882 30 H 0.087 0.913 31 H 0.171 0.829 32 H 0.122 0.878 33 H 0.074 0.926 34 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges 16.987 1.023 1.582 17.092 hybrid contribution 0.939 2.382 0.368 2.586 sum 17.926 3.405 1.950 18.351 Atomic orbital electron populations 1.91037 1.15478 1.86135 1.47996 1.18462 0.86781 0.84012 0.77399 1.20452 0.96112 0.94309 1.00106 1.21976 0.90900 0.94400 0.97526 1.21869 1.04882 0.84676 0.98669 1.28877 0.83009 0.51089 1.03449 1.93461 1.48450 1.34407 1.80738 1.93426 1.50818 1.30555 1.80028 1.21605 0.90439 0.99471 0.99818 1.21254 0.98915 0.86098 0.96902 1.48118 1.08949 1.04203 1.72462 1.23581 0.76688 1.05207 1.02505 1.23439 0.99317 0.83933 0.97581 1.87979 1.19051 1.30397 1.92241 1.22668 0.81335 1.00586 0.95398 1.19631 0.83445 0.84505 1.00088 1.25041 0.96752 1.04735 0.92531 1.74352 1.04255 1.21130 1.24734 1.77765 1.05531 1.21230 1.16753 1.77805 1.23587 1.17698 1.02850 1.74436 0.96853 1.26165 1.30065 0.76762 0.77618 0.82983 0.82592 0.79598 0.80771 0.84400 0.88165 0.91298 0.82886 0.87750 0.92603 0.89012 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.53 -25.36 12.88 -3.79 -0.05 -25.40 16 2 C 0.55 17.81 7.19 86.86 0.62 18.44 16 3 C -0.11 -2.17 5.46 -20.04 -0.11 -2.28 16 4 C -0.03 -0.35 7.42 22.50 0.17 -0.18 16 5 C -0.08 -1.01 9.74 22.45 0.22 -0.79 16 6 C 0.34 6.75 9.79 22.80 0.22 6.97 16 7 O -0.74 -26.04 17.23 -127.47 -2.20 -28.24 16 8 O -0.72 -23.16 17.23 -127.47 -2.20 -25.36 16 9 C -0.10 -1.69 9.73 22.45 0.22 -1.47 16 10 C -0.01 -0.25 9.59 22.49 0.22 -0.04 16 11 N -0.60 -16.81 3.02 -800.76 -2.42 -19.23 16 12 C 0.04 0.55 5.75 86.36 0.50 1.04 16 13 C 0.03 0.42 6.75 72.08 0.49 0.90 16 14 O -0.38 -8.41 10.74 -148.98 -1.60 -10.01 16 15 C 0.08 2.37 6.27 72.08 0.45 2.82 16 16 C 0.23 8.37 3.62 44.22 0.16 8.53 16 17 C 0.09 4.76 4.40 138.59 0.61 5.37 16 18 N -0.38 -21.67 10.81 -51.30 -0.55 -22.22 16 19 N -0.22 -14.07 13.47 37.02 0.50 -13.57 16 20 N -0.23 -14.71 13.47 37.02 0.50 -14.21 16 21 N -0.41 -24.55 12.40 -51.29 -0.64 -25.19 16 22 H 0.22 1.14 5.31 -2.91 -0.02 1.13 16 23 H 0.21 1.75 7.75 -2.91 -0.02 1.73 16 24 H 0.34 10.14 8.90 -74.06 -0.66 9.48 16 25 H 0.34 9.47 8.90 -74.06 -0.66 8.81 16 26 H 0.19 3.22 7.76 -2.91 -0.02 3.20 16 27 H 0.18 3.54 7.99 -2.91 -0.02 3.51 16 28 H 0.14 0.93 3.48 -2.39 -0.01 0.92 16 29 H 0.10 1.17 8.14 -2.39 -0.02 1.15 16 30 H 0.07 0.76 7.79 -2.39 -0.02 0.74 16 31 H 0.15 0.62 8.14 -2.39 -0.02 0.60 16 32 H 0.10 3.16 8.14 -2.39 -0.02 3.14 16 33 H 0.06 1.83 8.07 -2.39 -0.02 1.81 16 34 H 0.09 3.29 8.14 -2.39 -0.02 3.27 16 Total: -1.00 -98.24 295.48 -6.42 -104.66 By element: Atomic # 1 Polarization: 41.01 SS G_CDS: -1.53 Total: 39.48 kcal Atomic # 6 Polarization: 35.53 SS G_CDS: 3.76 Total: 39.30 kcal Atomic # 7 Polarization: -91.81 SS G_CDS: -2.61 Total: -94.43 kcal Atomic # 8 Polarization: -82.97 SS G_CDS: -6.04 Total: -89.01 kcal Total: -98.24 -6.42 -104.66 kcal The number of atoms in the molecule is 34 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. REAL300019847498.mol2 35 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 224.934 kcal (2) G-P(sol) polarization free energy of solvation -98.239 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 126.695 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.416 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.655 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.279 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.77 seconds