Wall clock time and date at job start Fri Jan 17 2020 01:17:46 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 1.21917 * 1 3 3 O 1.21924 * 120.00056 * 2 1 4 4 C 1.50693 * 120.00153 * 179.97438 * 2 1 3 5 5 N 1.46899 * 109.47198 * 19.05013 * 4 2 1 6 6 H 1.00904 * 109.47046 * 306.13189 * 5 4 2 7 7 H 1.00900 * 109.47766 * 186.13633 * 5 4 2 8 8 C 1.46895 * 109.47488 * 66.12987 * 5 4 2 9 9 C 1.50696 * 109.47692 * 179.17715 * 8 5 4 10 10 C 1.37948 * 120.06431 * 99.48738 * 9 8 5 11 11 C 1.38396 * 120.12095 * 180.30339 * 10 9 8 12 12 C 1.38347 * 120.24681 * 359.44124 * 11 10 9 13 13 C 1.37995 * 120.11843 * 0.55778 * 12 11 10 14 14 C 1.39379 * 119.87989 * 359.72448 * 13 12 11 15 Xx 1.56996 * 120.12358 * 180.02562 * 14 13 12 16 15 O 1.41996 * 119.99912 * 188.26270 * 15 14 13 17 16 O 1.42004 * 119.99990 * 8.26138 * 15 14 13 18 17 C 1.50697 * 109.47487 * 259.04660 * 4 2 1 19 18 C 1.38324 * 119.87693 * 79.72606 * 18 4 2 20 19 C 1.38023 * 120.11791 * 179.76947 * 19 18 4 21 20 C 1.39332 * 119.87942 * 0.50476 * 20 19 18 22 21 C 1.48389 * 120.12056 * 179.72940 * 21 20 19 23 22 C 1.39336 * 120.12209 * 179.74639 * 22 21 20 24 23 C 1.38019 * 119.87720 * 179.76632 * 23 22 21 25 24 C 1.38317 * 120.12271 * 0.50455 * 24 23 22 26 25 C 1.38319 * 120.24213 * 359.74465 * 25 24 23 27 26 C 1.38018 * 120.12170 * 0.02562 * 26 25 24 28 27 C 1.39336 * 119.75719 * 359.74656 * 21 20 19 29 28 C 1.38018 * 119.87922 * 359.97438 * 28 21 20 30 29 H 1.09004 * 109.47445 * 139.04483 * 4 2 1 31 30 H 1.09005 * 109.47322 * 59.17278 * 8 5 4 32 31 H 1.09005 * 109.47009 * 299.17805 * 8 5 4 33 32 H 1.07995 * 119.94298 * 0.02562 * 10 9 8 34 33 H 1.08000 * 119.87625 * 179.70514 * 11 10 9 35 34 H 1.07996 * 119.94473 * 180.28047 * 12 11 10 36 35 H 1.08007 * 120.06548 * 179.69809 * 13 12 11 37 36 H 0.96703 * 113.99921 * 185.04491 * 16 15 14 38 37 H 0.96700 * 113.99959 * 180.02562 * 17 15 14 39 38 H 1.08000 * 119.94016 * 0.02562 * 19 18 4 40 39 H 1.08007 * 120.05389 * 180.23195 * 20 19 18 41 40 H 1.08003 * 120.05864 * 0.02562 * 23 22 21 42 41 H 1.08009 * 119.93895 * 180.24885 * 24 23 22 43 42 H 1.08000 * 119.87907 * 179.71886 * 25 24 23 44 43 H 1.08005 * 119.93900 * 179.97438 * 26 25 24 45 44 H 1.08001 * 120.06312 * 179.97438 * 27 26 25 46 45 H 1.08001 * 120.05766 * 179.97438 * 28 21 20 47 46 H 1.08005 * 119.93929 * 179.97438 * 29 28 21 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 1.9727 -1.3050 0.0006 5 7 1.0838 -2.3839 -0.4510 6 1 0.2456 -2.3864 0.1108 7 1 1.5555 -3.2707 -0.3551 8 6 0.7283 -2.1682 -1.8599 9 6 -0.1672 -3.2857 -2.3289 10 6 -1.5325 -3.0981 -2.3894 11 6 -2.3566 -4.1257 -2.8140 12 6 -1.8160 -5.3421 -3.1910 13 6 -0.4516 -5.5407 -3.1344 14 6 0.3827 -4.5113 -2.7020 15 8 2.7665 -3.7498 -2.0330 16 8 2.5098 -5.9106 -3.1794 17 6 2.4577 -1.6045 1.3956 18 6 1.5869 -2.1392 2.3279 19 6 2.0271 -2.4199 3.6056 20 6 3.3484 -2.1538 3.9587 21 6 3.8257 -2.4479 5.3326 22 6 5.1484 -2.1867 5.6842 23 6 5.5857 -2.4576 6.9649 24 6 4.7164 -2.9972 7.8957 25 6 3.4036 -3.2632 7.5506 26 6 2.9544 -2.9918 6.2741 27 6 4.2198 -1.6103 3.0170 28 6 3.7706 -1.3389 1.7405 29 1 2.8265 -1.2320 -0.6731 30 1 1.6349 -2.1508 -2.4648 31 1 0.2057 -1.2169 -1.9612 32 1 -1.9596 -2.1492 -2.1006 33 1 -3.4254 -3.9761 -2.8553 34 1 -2.4632 -6.1391 -3.5259 35 1 -0.0308 -6.4923 -3.4243 36 1 3.7126 -3.9357 -2.1076 37 1 3.4717 -5.9565 -3.0915 38 1 0.5619 -2.3414 2.0543 39 1 1.3472 -2.8409 4.3316 40 1 5.8291 -1.7691 4.9570 41 1 6.6098 -2.2518 7.2397 42 1 5.0640 -3.2119 8.8954 43 1 2.7291 -3.6849 8.2811 44 1 1.9293 -3.2003 6.0055 45 1 5.2449 -1.4017 3.2856 46 1 4.4451 -0.9172 1.0100 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300018613176.mol2 47 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 01:17:46 Heat of formation + Delta-G solvation = 127.430811 kcal Electronic energy + Delta-G solvation = -32026.600040 eV Core-core repulsion = 27584.225561 eV Total energy + Delta-G solvation = -4442.374479 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.158 amu Computer time = 1.97 seconds Orbital eigenvalues (eV) -42.68442 -41.06451 -40.52718 -39.17899 -38.75924 -35.32646 -34.71670 -33.31152 -33.21103 -32.61538 -32.59233 -32.21337 -31.57104 -30.80904 -28.06573 -27.21481 -24.65418 -24.32585 -24.01665 -22.96487 -22.54343 -21.97804 -21.16644 -19.66741 -19.24832 -18.34785 -17.85074 -17.30501 -17.03750 -17.00550 -16.61656 -16.49708 -16.07557 -16.04377 -15.74681 -15.60192 -15.35469 -15.25827 -15.10773 -15.07180 -14.86491 -14.54292 -14.43784 -14.43028 -14.04949 -13.88665 -13.78544 -13.44075 -13.38122 -12.84997 -12.65617 -12.48669 -12.07906 -11.69444 -11.34698 -11.23804 -11.01158 -10.82981 -10.80370 -10.71864 -10.55381 -10.19431 -10.12438 -10.07159 -9.92758 -9.04113 -6.62029 -3.10152 -0.86707 -0.53128 -0.48696 0.24272 0.43031 0.68423 1.05775 1.93931 2.24643 2.36556 2.54706 2.67127 2.85791 2.99473 3.10215 3.17764 3.24161 3.49666 3.50287 3.56266 3.62250 3.72887 3.76177 3.77812 3.88557 3.98027 4.05113 4.09934 4.18947 4.22251 4.28639 4.30499 4.39091 4.43853 4.47610 4.58899 4.65485 4.68348 4.84645 4.84864 4.91395 4.91470 5.08336 5.14592 5.15967 5.19757 5.25688 5.49197 5.55806 5.65934 5.75324 6.01201 6.35272 6.53572 7.62061 7.84270 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.686 6.686 2 C 0.492 3.508 3 O -0.701 6.701 4 C 0.039 3.961 5 N -0.457 5.457 6 H 0.428 0.572 7 H 0.432 0.568 8 C 0.051 3.949 9 C -0.122 4.122 10 C -0.037 4.037 11 C -0.081 4.081 12 C -0.026 4.026 13 C -0.115 4.115 14 C 0.331 3.669 15 O -0.734 6.734 16 O -0.725 6.725 17 C -0.113 4.113 18 C -0.116 4.116 19 C -0.109 4.109 20 C -0.042 4.042 21 C -0.069 4.069 22 C -0.123 4.123 23 C -0.128 4.128 24 C -0.124 4.124 25 C -0.126 4.126 26 C -0.117 4.117 27 C -0.116 4.116 28 C -0.096 4.096 29 H 0.141 0.859 30 H 0.145 0.855 31 H 0.144 0.856 32 H 0.202 0.798 33 H 0.207 0.793 34 H 0.213 0.787 35 H 0.179 0.821 36 H 0.343 0.657 37 H 0.337 0.663 38 H 0.151 0.849 39 H 0.154 0.846 40 H 0.133 0.867 41 H 0.140 0.860 42 H 0.141 0.859 43 H 0.145 0.855 44 H 0.142 0.858 45 H 0.142 0.858 46 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.087 -14.092 -2.354 17.489 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 -0.602 6.602 2 C 0.326 3.674 3 O -0.615 6.615 4 C -0.069 4.069 5 N 0.045 4.955 6 H 0.263 0.737 7 H 0.270 0.730 8 C -0.071 4.071 9 C -0.123 4.123 10 C -0.055 4.055 11 C -0.098 4.098 12 C -0.043 4.043 13 C -0.132 4.132 14 C 0.324 3.676 15 O -0.568 6.568 16 O -0.556 6.556 17 C -0.113 4.113 18 C -0.134 4.134 19 C -0.126 4.126 20 C -0.042 4.042 21 C -0.069 4.069 22 C -0.141 4.141 23 C -0.146 4.146 24 C -0.142 4.142 25 C -0.144 4.144 26 C -0.135 4.135 27 C -0.133 4.133 28 C -0.115 4.115 29 H 0.159 0.841 30 H 0.162 0.838 31 H 0.162 0.838 32 H 0.218 0.782 33 H 0.224 0.776 34 H 0.229 0.771 35 H 0.196 0.804 36 H 0.181 0.819 37 H 0.172 0.828 38 H 0.169 0.831 39 H 0.172 0.828 40 H 0.151 0.849 41 H 0.158 0.842 42 H 0.159 0.841 43 H 0.162 0.838 44 H 0.160 0.840 45 H 0.160 0.840 46 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges -11.662 -13.281 -2.553 17.858 hybrid contribution 3.198 -0.398 0.120 3.225 sum -8.464 -13.679 -2.434 16.269 Atomic orbital electron populations 1.90732 1.16922 1.89803 1.62790 1.18320 0.86319 0.86228 0.76516 1.90849 1.74319 1.34724 1.61610 1.22973 0.96900 0.90222 0.96761 1.43819 1.18716 1.17701 1.15249 0.73678 0.73009 1.22379 1.04055 0.99911 0.80788 1.20312 0.93561 0.90825 1.07565 1.22120 0.84865 1.03255 0.95239 1.22423 1.04410 0.90597 0.92386 1.22174 0.87139 1.00342 0.94650 1.22270 0.90319 1.01157 0.99459 1.29025 0.35811 0.94870 1.07918 1.93021 1.25437 1.50197 1.88117 1.93400 1.24099 1.51354 1.86720 1.19406 0.95212 1.03183 0.93524 1.21116 0.99550 0.99349 0.93378 1.21443 0.95079 0.99558 0.96552 1.19074 0.94308 0.98127 0.92679 1.18932 0.94504 1.00839 0.92605 1.21504 0.95228 0.99899 0.97443 1.21417 1.00991 0.98997 0.93205 1.21611 0.93969 0.98152 1.00500 1.21449 0.96544 0.99823 0.96596 1.21516 1.00226 0.98455 0.93317 1.21431 1.00782 0.98625 0.92507 1.21069 0.95036 0.97990 0.97373 0.84120 0.83791 0.83842 0.78153 0.77644 0.77073 0.80427 0.81935 0.82811 0.83125 0.82822 0.84897 0.84204 0.84096 0.83755 0.84006 0.84017 0.84880 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.69 -14.05 15.80 19.06 0.30 -13.75 16 2 C 0.49 9.61 6.46 71.23 0.46 10.07 16 3 O -0.70 -23.43 18.00 19.04 0.34 -23.09 16 4 C 0.04 0.13 2.51 43.42 0.11 0.24 16 5 N -0.46 4.00 1.06 -503.40 -0.53 3.47 16 6 H 0.43 -5.55 6.52 -89.69 -0.58 -6.13 16 7 H 0.43 -4.83 6.59 -89.69 -0.59 -5.42 16 8 C 0.05 -0.46 4.29 85.56 0.37 -0.09 16 9 C -0.12 1.83 5.38 -19.65 -0.11 1.72 16 10 C -0.04 0.80 9.66 22.24 0.21 1.01 16 11 C -0.08 2.08 10.04 22.33 0.22 2.30 16 12 C -0.03 0.63 10.03 22.24 0.22 0.85 16 13 C -0.11 1.81 9.76 22.49 0.22 2.03 16 14 C 0.33 -3.40 9.74 22.83 0.22 -3.18 16 15 O -0.73 -0.72 12.17 -127.47 -1.55 -2.27 16 16 O -0.72 -7.14 17.28 -127.47 -2.20 -9.34 16 17 C -0.11 -0.46 4.82 -19.83 -0.10 -0.56 16 18 C -0.12 -0.03 9.29 22.24 0.21 0.17 16 19 C -0.11 -0.13 9.43 22.48 0.21 0.08 16 20 C -0.04 -0.19 5.88 -20.05 -0.12 -0.31 16 21 C -0.07 -0.30 5.88 -20.04 -0.12 -0.42 16 22 C -0.12 -0.45 9.43 22.48 0.21 -0.24 16 23 C -0.13 -0.25 10.03 22.24 0.22 -0.03 16 24 C -0.12 -0.12 10.04 22.31 0.22 0.11 16 25 C -0.13 -0.08 10.03 22.24 0.22 0.14 16 26 C -0.12 -0.21 9.43 22.48 0.21 0.00 16 27 C -0.12 -0.58 9.43 22.48 0.21 -0.37 16 28 C -0.10 -0.58 9.65 22.24 0.21 -0.37 16 29 H 0.14 0.47 7.91 -2.38 -0.02 0.45 16 30 H 0.14 -0.73 6.03 -2.38 -0.01 -0.75 16 31 H 0.14 -0.89 6.33 -2.38 -0.02 -0.91 16 32 H 0.20 -4.73 8.04 -2.91 -0.02 -4.76 16 33 H 0.21 -6.46 8.06 -2.91 -0.02 -6.49 16 34 H 0.21 -6.41 8.06 -2.91 -0.02 -6.43 16 35 H 0.18 -2.39 7.80 -2.91 -0.02 -2.41 16 36 H 0.34 0.55 8.91 -74.06 -0.66 -0.11 16 37 H 0.34 2.51 8.91 -74.06 -0.66 1.85 16 38 H 0.15 -1.03 6.76 -2.91 -0.02 -1.05 16 39 H 0.15 -0.62 6.21 -2.91 -0.02 -0.64 16 40 H 0.13 0.13 6.21 -2.91 -0.02 0.11 16 41 H 0.14 -0.26 8.06 -2.91 -0.02 -0.28 16 42 H 0.14 -0.45 8.06 -2.91 -0.02 -0.48 16 43 H 0.14 -0.57 8.06 -2.91 -0.02 -0.59 16 44 H 0.14 -0.40 6.21 -2.91 -0.02 -0.42 16 45 H 0.14 0.27 6.21 -2.91 -0.02 0.25 16 46 H 0.13 0.67 8.03 -2.91 -0.02 0.65 16 Total: 0.00 -62.43 382.48 -2.92 -65.35 By element: Atomic # 1 Polarization: -30.73 SS G_CDS: -2.82 Total: -33.55 kcal Atomic # 6 Polarization: 9.64 SS G_CDS: 3.54 Total: 13.18 kcal Atomic # 7 Polarization: 4.00 SS G_CDS: -0.53 Total: 3.47 kcal Atomic # 8 Polarization: -45.34 SS G_CDS: -3.11 Total: -48.45 kcal Total: -62.43 -2.92 -65.35 kcal The number of atoms in the molecule is 46 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. REAL300018613176.mol2 47 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 192.778 kcal (2) G-P(sol) polarization free energy of solvation -62.425 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 130.353 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.922 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -65.347 kcal (6) G-S(sol) free energy of system = (1) + (5) 127.431 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.97 seconds