Wall clock time and date at job start Mon Jan 13 2020 22:01:20 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 C 2 2 C 1.52997 * 1 3 3 C 1.53006 * 115.54777 * 2 1 4 4 C 1.52998 * 117.50242 * 145.67520 * 2 1 3 5 5 C 1.52998 * 117.49902 * 214.98195 * 4 2 1 6 6 C 1.53005 * 117.49456 * 359.97438 * 4 2 1 7 7 C 1.52996 * 60.00265 * 107.48700 * 4 2 1 8 8 C 1.50696 * 117.50055 * 252.51157 * 7 4 2 9 9 O 1.21931 * 119.99970 * 122.68097 * 8 7 4 10 10 O 1.21921 * 119.99984 * 302.68036 * 8 7 4 11 11 C 1.50699 * 117.50018 * 107.48860 * 7 4 2 12 12 O 1.21284 * 119.99676 * 46.88726 * 11 7 4 13 13 N 1.34773 * 120.00655 * 226.89388 * 11 7 4 14 14 C 1.47613 * 118.64170 * 5.10575 * 13 11 7 15 15 C 1.53942 * 112.14307 * 222.13652 * 14 13 11 16 16 C 1.50878 * 110.09762 * 40.55690 * 15 14 13 17 17 C 1.52564 * 109.35773 * 268.11550 * 16 15 14 18 Xx 1.56996 * 108.51602 * 206.27250 * 17 16 15 19 18 O 1.41998 * 120.00433 * 149.99742 * 18 17 16 20 19 O 1.42004 * 119.99755 * 330.00073 * 18 17 16 21 20 C 1.47099 * 114.32728 * 85.01624 * 17 16 15 22 21 C 1.44576 * 118.64684 * 184.83693 * 13 11 7 23 22 H 1.09003 * 109.47178 * 281.29915 * 1 2 3 24 23 H 1.09003 * 109.47465 * 161.29929 * 1 2 3 25 24 H 1.09000 * 109.47124 * 41.29829 * 1 2 3 26 25 H 1.08998 * 109.46961 * 68.73017 * 3 2 1 27 26 H 1.09006 * 109.46715 * 188.73136 * 3 2 1 28 27 H 1.09001 * 109.47377 * 308.72567 * 3 2 1 29 28 H 1.08997 * 109.47339 * 59.99231 * 5 4 2 30 29 H 1.09003 * 109.47202 * 179.97438 * 5 4 2 31 30 H 1.09004 * 109.46767 * 299.99557 * 5 4 2 32 31 H 1.08998 * 109.46982 * 53.23324 * 6 4 2 33 32 H 1.08999 * 109.46551 * 173.23598 * 6 4 2 34 33 H 1.09002 * 109.46756 * 293.23120 * 6 4 2 35 34 H 1.09006 * 108.94327 * 342.81916 * 14 13 11 36 35 H 1.08998 * 108.94717 * 101.53486 * 14 13 11 37 36 H 1.08995 * 109.36950 * 160.75453 * 15 14 13 38 37 H 1.09005 * 109.36165 * 280.36718 * 15 14 13 39 38 H 1.09005 * 109.49178 * 28.08143 * 16 15 14 40 39 H 1.09005 * 109.49063 * 148.15193 * 16 15 14 41 40 H 1.09001 * 108.51465 * 323.92540 * 17 16 15 42 41 H 0.96697 * 114.00331 * 180.02562 * 19 18 17 43 42 H 0.96703 * 113.99565 * 179.97438 * 20 18 17 44 43 H 1.09003 * 109.32396 * 57.45926 * 21 17 16 45 44 H 1.08999 * 109.32740 * 177.10771 * 21 17 16 46 45 H 1.09005 * 109.44798 * 209.31627 * 22 13 11 47 46 H 1.08996 * 109.45204 * 329.24079 * 22 13 11 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.1898 1.3805 0.0000 4 6 2.2365 -1.1208 0.7652 5 6 3.5490 -0.7754 1.4716 6 6 1.3588 -2.1554 1.4724 7 6 2.2364 -1.1212 -0.7647 8 6 1.3720 -2.1410 -1.4602 9 8 0.5146 -1.7781 -2.2476 10 8 1.5300 -3.3289 -1.2357 11 6 3.5292 -0.7815 -1.4607 12 8 4.5649 -1.3019 -1.1039 13 7 3.5345 0.1007 -2.4797 14 6 2.2795 0.8017 -2.8151 15 6 2.0527 0.8901 -4.3352 16 6 2.4463 -0.4087 -4.9944 17 6 3.9068 -0.3329 -5.4290 18 8 5.1008 -1.0191 -7.6231 19 8 3.3258 -2.4824 -6.7529 20 6 4.8716 -0.6814 -4.3747 21 6 4.7704 0.3257 -3.1952 22 1 -0.3634 0.2014 1.0078 23 1 -0.3634 -0.9734 -0.3295 24 1 -0.3633 0.7721 -0.6782 25 1 2.0102 1.8690 0.9577 26 1 3.2630 1.2701 -0.1560 27 1 1.7665 1.9856 -0.8017 28 1 3.3701 0.0079 2.2081 29 1 3.9366 -1.6628 1.9722 30 1 4.2752 -0.4254 0.7379 31 1 0.6463 -2.5740 0.7617 32 1 1.9864 -2.9529 1.8703 33 1 0.8188 -1.6764 2.2891 34 1 1.4439 0.2673 -2.3630 35 1 2.3173 1.8109 -2.4049 36 1 0.9997 1.0910 -4.5324 37 1 2.6561 1.7005 -4.7441 38 1 2.3193 -1.2286 -4.2874 39 1 1.8157 -0.5795 -5.8670 40 1 4.1159 0.6830 -5.7642 41 1 5.1568 -1.6770 -8.3295 42 1 3.5278 -3.0200 -7.5309 43 1 4.6606 -1.6870 -4.0107 44 1 5.8810 -0.6505 -4.7848 45 1 4.7845 1.3439 -3.5841 46 1 5.6128 0.1844 -2.5181 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850723.mol2 47 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 22:01:20 Heat of formation + Delta-G solvation = -65.391525 kcal Electronic energy + Delta-G solvation = -30301.297344 eV Core-core repulsion = 26232.957416 eV Total energy + Delta-G solvation = -4068.339929 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -41.10528 -38.92832 -37.28546 -36.16487 -33.97171 -33.05752 -32.44544 -31.14935 -30.58736 -30.55770 -28.36414 -28.22806 -26.61070 -25.89586 -25.40342 -22.66016 -21.44462 -20.67409 -19.47620 -17.73114 -17.32174 -16.56894 -16.14489 -15.72610 -14.87984 -14.80555 -14.62876 -14.16234 -14.14732 -13.70873 -13.66392 -13.41608 -13.13206 -12.95771 -12.95403 -12.79031 -12.63725 -12.27317 -12.10012 -11.99412 -11.93391 -11.81208 -11.65673 -11.61604 -11.49576 -11.37122 -11.13197 -11.09338 -11.01418 -10.27292 -9.85961 -9.32345 -9.16536 -8.96023 -8.87224 -8.61064 -8.16854 -7.80812 -7.66438 -7.29438 -4.60505 -0.94167 2.84341 2.99978 3.80448 4.00863 4.09395 4.10174 4.33426 4.62410 4.62738 4.72701 4.91777 4.96026 5.03247 5.15448 5.24128 5.31131 5.40713 5.45400 5.53188 5.62386 5.66668 5.74971 5.81851 5.85283 5.94537 6.04100 6.07770 6.12112 6.15575 6.21065 6.25042 6.35400 6.40999 6.43968 6.53166 6.57095 6.62273 6.70451 6.80886 6.90023 7.15809 7.35918 8.22061 8.40479 8.45038 10.28630 10.72631 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.018706 B = 0.006339 C = 0.006079 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1496.489649 B = 4416.079291 C = 4604.548297 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.110 4.110 2 C -0.105 4.105 3 C -0.119 4.119 4 C -0.079 4.079 5 C -0.116 4.116 6 C -0.109 4.109 7 C -0.195 4.195 8 C 0.539 3.461 9 O -0.674 6.674 10 O -0.667 6.667 11 C 0.572 3.428 12 O -0.529 6.529 13 N -0.619 5.619 14 C 0.081 3.919 15 C -0.113 4.113 16 C -0.169 4.169 17 C 0.408 3.592 18 O -0.776 6.776 19 O -0.708 6.708 20 C -0.215 4.215 21 C 0.151 3.849 22 H 0.047 0.953 23 H 0.079 0.921 24 H 0.053 0.947 25 H 0.057 0.943 26 H 0.052 0.948 27 H 0.063 0.937 28 H 0.049 0.951 29 H 0.057 0.943 30 H 0.065 0.935 31 H 0.074 0.926 32 H 0.055 0.945 33 H 0.047 0.953 34 H 0.136 0.864 35 H 0.074 0.926 36 H 0.113 0.887 37 H 0.070 0.930 38 H 0.119 0.881 39 H 0.126 0.874 40 H 0.131 0.869 41 H 0.315 0.685 42 H 0.320 0.680 43 H 0.115 0.885 44 H 0.122 0.878 45 H 0.091 0.909 46 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.199 15.089 3.703 15.691 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 C -0.167 4.167 2 C -0.106 4.106 3 C -0.176 4.176 4 C -0.080 4.080 5 C -0.173 4.173 6 C -0.166 4.166 7 C -0.201 4.201 8 C 0.371 3.629 9 O -0.589 6.589 10 O -0.580 6.580 11 C 0.363 3.637 12 O -0.404 6.404 13 N -0.353 5.353 14 C -0.040 4.040 15 C -0.151 4.151 16 C -0.205 4.205 17 C 0.384 3.616 18 O -0.606 6.606 19 O -0.538 6.538 20 C -0.253 4.253 21 C 0.026 3.974 22 H 0.066 0.934 23 H 0.098 0.902 24 H 0.072 0.928 25 H 0.076 0.924 26 H 0.071 0.929 27 H 0.081 0.919 28 H 0.067 0.933 29 H 0.076 0.924 30 H 0.084 0.916 31 H 0.092 0.908 32 H 0.074 0.926 33 H 0.066 0.934 34 H 0.154 0.846 35 H 0.092 0.908 36 H 0.131 0.869 37 H 0.088 0.912 38 H 0.138 0.862 39 H 0.144 0.856 40 H 0.149 0.851 41 H 0.147 0.853 42 H 0.153 0.847 43 H 0.134 0.866 44 H 0.140 0.860 45 H 0.109 0.891 46 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 2.297 15.499 4.938 16.428 hybrid contribution 0.638 -1.072 -1.559 1.997 sum 2.935 14.427 3.380 15.106 Atomic orbital electron populations 1.21317 0.91525 1.03949 0.99943 1.21688 0.95398 0.89941 1.03557 1.21580 0.99590 0.94864 1.01571 1.21496 0.97214 0.98084 0.91200 1.21440 0.95278 1.00819 0.99798 1.21296 0.99171 0.96658 0.99439 1.23835 0.96703 1.03817 0.95697 1.16959 0.80970 0.84846 0.80158 1.90643 1.40692 1.84351 1.43251 1.90712 1.76326 1.19444 1.71513 1.19838 0.89587 0.76034 0.78270 1.90612 1.34000 1.51076 1.64751 1.47955 1.09583 1.43934 1.33837 1.22808 0.88185 0.98307 0.94731 1.21669 1.04452 0.93692 0.95249 1.22273 0.92238 1.02117 1.03863 1.30592 0.96745 0.73477 0.60738 1.93483 1.71076 1.47389 1.48632 1.93564 1.64593 1.51313 1.44317 1.22865 1.02235 1.05975 0.94227 1.21363 0.90293 0.95759 0.90004 0.93418 0.90250 0.92757 0.92374 0.92947 0.91856 0.93251 0.92428 0.91622 0.90754 0.92625 0.93436 0.84623 0.90757 0.86894 0.91166 0.86236 0.85610 0.85125 0.85281 0.84700 0.86634 0.85974 0.89058 0.85790 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 C -0.11 -1.92 8.20 37.16 0.30 -1.62 16 2 C -0.11 -1.86 1.57 -154.51 -0.24 -2.10 16 3 C -0.12 -1.59 7.29 37.16 0.27 -1.32 16 4 C -0.08 -1.57 2.70 -154.51 -0.42 -1.99 16 5 C -0.12 -2.02 8.28 37.16 0.31 -1.71 16 6 C -0.11 -2.18 8.40 37.16 0.31 -1.87 16 7 C -0.20 -4.31 1.21 -156.81 -0.19 -4.50 16 8 C 0.54 15.34 4.79 36.00 0.17 15.52 16 9 O -0.67 -19.66 15.03 -20.24 -0.30 -19.96 16 10 O -0.67 -22.22 16.78 -20.23 -0.34 -22.56 16 11 C 0.57 11.49 4.55 -10.99 -0.05 11.44 16 12 O -0.53 -11.72 14.32 5.55 0.08 -11.64 16 13 N -0.62 -9.23 2.01 -172.18 -0.35 -9.58 16 14 C 0.08 1.06 4.25 -2.94 -0.01 1.05 16 15 C -0.11 -1.19 5.71 -27.31 -0.16 -1.35 16 16 C -0.17 -2.52 4.61 -28.02 -0.13 -2.65 16 17 C 0.41 5.80 4.83 -29.79 -0.14 5.65 16 18 O -0.78 -17.61 17.78 -57.73 -1.03 -18.64 16 19 O -0.71 -17.14 16.84 -57.73 -0.97 -18.11 16 20 C -0.21 -2.93 5.75 -28.28 -0.16 -3.09 16 21 C 0.15 1.69 5.47 -3.79 -0.02 1.67 16 22 H 0.05 0.72 8.14 -51.93 -0.42 0.29 16 23 H 0.08 1.72 5.21 -51.93 -0.27 1.45 16 24 H 0.05 0.83 8.14 -51.93 -0.42 0.41 16 25 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 26 H 0.05 0.72 5.74 -51.93 -0.30 0.42 16 27 H 0.06 0.71 5.80 -51.93 -0.30 0.41 16 28 H 0.05 0.72 8.14 -51.93 -0.42 0.29 16 29 H 0.06 1.00 8.00 -51.93 -0.42 0.58 16 30 H 0.06 1.19 4.72 -51.93 -0.25 0.95 16 31 H 0.07 1.76 5.30 -51.93 -0.28 1.48 16 32 H 0.05 1.10 8.04 -51.93 -0.42 0.68 16 33 H 0.05 0.79 8.14 -51.93 -0.42 0.37 16 34 H 0.14 2.35 3.67 -51.93 -0.19 2.16 16 35 H 0.07 0.73 6.03 -51.93 -0.31 0.42 16 36 H 0.11 1.08 8.14 -51.93 -0.42 0.66 16 37 H 0.07 0.46 7.32 -51.93 -0.38 0.08 16 38 H 0.12 2.44 7.48 -51.93 -0.39 2.05 16 39 H 0.13 1.97 7.91 -51.93 -0.41 1.56 16 40 H 0.13 1.25 7.36 -51.93 -0.38 0.87 16 41 H 0.31 6.57 8.90 45.56 0.41 6.98 16 42 H 0.32 6.93 8.90 45.56 0.41 7.34 16 43 H 0.12 2.08 8.14 -51.93 -0.42 1.66 16 44 H 0.12 1.48 8.14 -51.93 -0.42 1.06 16 45 H 0.09 0.60 8.07 -51.93 -0.42 0.18 16 46 H 0.12 1.40 7.24 -51.93 -0.38 1.03 16 LS Contribution 341.16 15.07 5.14 5.14 Total: -1.00 -43.03 341.16 -5.58 -48.61 By element: Atomic # 1 Polarization: 41.28 SS G_CDS: -7.65 Total: 33.62 kcal Atomic # 6 Polarization: 13.27 SS G_CDS: -0.16 Total: 13.12 kcal Atomic # 7 Polarization: -9.23 SS G_CDS: -0.35 Total: -9.58 kcal Atomic # 8 Polarization: -88.35 SS G_CDS: -2.56 Total: -90.91 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -43.03 -5.58 -48.61 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. REAL300009850723.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 -16.784 kcal (2) G-P(sol) polarization free energy of solvation -43.031 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -59.815 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.576 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.608 kcal (6) G-S(sol) free energy of system = (1) + (5) -65.392 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds