Wall clock time and date at job start Mon Jan 13 2020 22:24:45 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 O 2 2 C 1.21928 * 1 3 3 O 1.21927 * 119.99530 * 2 1 4 4 C 1.50690 * 120.00226 * 179.97438 * 2 1 3 5 5 C 1.50709 * 109.64098 * 51.17360 * 4 2 1 6 6 O 1.21277 * 119.99919 * 241.82258 * 5 4 2 7 7 N 1.34769 * 119.99989 * 61.82186 * 5 4 2 8 8 C 1.46888 * 120.47444 * 174.62572 * 7 5 4 9 9 C 1.53323 * 108.76973 * 124.49415 * 8 7 5 10 10 C 1.52763 * 109.09908 * 52.53478 * 9 8 7 11 11 C 1.53426 * 113.47521 * 73.23670 * 10 9 8 12 12 C 1.53848 * 86.96756 * 89.37681 * 11 10 9 13 13 C 1.52998 * 113.60122 * 139.72157 * 12 11 10 14 Xx 1.57010 * 109.46843 * 174.99706 * 13 12 11 15 14 O 1.41995 * 119.99804 * 239.99880 * 14 13 12 16 15 O 1.41993 * 120.00046 * 60.00117 * 14 13 12 17 16 C 1.53391 * 113.52677 * 171.07288 * 10 9 8 18 17 C 1.52756 * 113.00837 * 302.22195 * 10 9 8 19 18 C 1.46880 * 120.47663 * 354.60323 * 7 5 4 20 19 C 1.53022 * 109.64578 * 290.75031 * 4 2 1 21 20 C 1.50069 * 110.15066 * 190.66865 * 20 4 2 22 21 C 1.29439 * 124.07437 * 17.12643 * 21 20 4 23 22 C 1.50066 * 124.07678 * 359.51823 * 22 21 20 24 23 C 1.53397 * 109.64330 * 171.58947 * 4 2 1 25 24 H 1.08995 * 109.58978 * 4.70888 * 8 7 5 26 25 H 1.09000 * 109.70420 * 244.35088 * 8 7 5 27 26 H 1.08998 * 109.53187 * 292.65352 * 9 8 7 28 27 H 1.08998 * 109.53242 * 172.42043 * 9 8 7 29 28 H 1.08994 * 113.63153 * 334.85640 * 11 10 9 30 29 H 1.08998 * 113.62711 * 203.89409 * 11 10 9 31 30 H 1.08999 * 113.60122 * 270.50265 * 12 11 10 32 31 H 1.09003 * 109.47416 * 54.99846 * 13 12 11 33 32 H 1.09000 * 109.47095 * 294.99125 * 13 12 11 34 33 H 0.96700 * 114.00191 * 180.02562 * 15 14 13 35 34 H 0.96704 * 114.00167 * 359.97438 * 16 14 13 36 35 H 1.08997 * 113.62865 * 156.14810 * 17 10 9 37 36 H 1.09000 * 113.62697 * 25.19532 * 17 10 9 38 37 H 1.09000 * 109.53608 * 177.66382 * 18 10 9 39 38 H 1.09002 * 109.53313 * 297.89540 * 18 10 9 40 39 H 1.08999 * 109.58812 * 355.28328 * 19 7 5 41 40 H 1.08998 * 109.59376 * 115.71656 * 19 7 5 42 41 H 1.08993 * 109.35845 * 310.87850 * 20 4 2 43 42 H 1.09006 * 109.35724 * 70.46238 * 20 4 2 44 43 H 1.08005 * 117.96377 * 197.11292 * 21 20 4 45 44 H 1.08004 * 117.95945 * 179.52777 * 22 21 20 46 45 H 1.08993 * 109.36176 * 137.35492 * 23 22 21 47 46 H 1.09002 * 109.35590 * 257.08076 * 23 22 21 48 47 H 1.08995 * 109.64335 * 307.01837 * 24 4 2 49 48 H 1.09000 * 109.63705 * 67.65091 * 24 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 1.4554 -2.1892 -1.1048 6 8 0.9467 -3.2575 -0.8389 7 7 1.5581 -1.7926 -2.3887 8 6 1.1658 -2.6938 -3.4804 9 6 0.1209 -1.9873 -4.3520 10 6 0.6611 -0.6213 -4.7715 11 6 1.7641 -0.7005 -5.8350 12 6 0.6425 -0.6331 -6.8859 13 6 0.9842 0.2453 -8.0911 14 8 0.1162 -0.3361 -10.4616 15 8 -1.4875 0.5323 -8.8116 16 6 -0.2063 0.0839 -5.8218 17 6 1.0240 0.2677 -3.5835 18 6 2.0633 -0.4530 -2.7166 19 6 1.7879 -2.0052 1.3486 20 6 2.7314 -3.1667 1.4615 21 6 3.7734 -3.3302 0.7112 22 6 4.1778 -2.3866 -0.3834 23 6 3.4683 -1.0370 -0.2108 24 1 0.7384 -3.6064 -3.0651 25 1 2.0388 -2.9411 -4.0844 26 1 -0.7996 -1.8561 -3.7833 27 1 -0.0798 -2.5879 -5.2392 28 1 2.3052 -1.6467 -5.8336 29 1 2.4246 0.1664 -5.8448 30 1 0.2527 -1.6102 -7.1714 31 1 1.9204 -0.0941 -8.5343 32 1 1.0896 1.2808 -7.7677 33 1 -0.6539 -0.3621 -11.0459 34 1 -1.5815 0.8449 -7.9013 35 1 -0.0903 1.1677 -5.8279 36 1 -1.2496 -0.2314 -5.8099 37 1 1.4403 1.2079 -3.9455 38 1 0.1309 0.4673 -2.9914 39 1 2.2270 0.1107 -1.7981 40 1 3.0004 -0.5401 -3.2662 41 1 1.9875 -1.2980 2.1535 42 1 0.7618 -2.3638 1.4317 43 1 2.5286 -3.9125 2.2159 44 1 4.3900 -4.2000 0.8835 45 1 5.2564 -2.2340 -0.3488 46 1 3.9040 -2.8138 -1.3481 47 1 3.6086 -0.4265 -1.1028 48 1 3.8743 -0.5199 0.6585 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300009850793.mol2 49 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 22:24:45 Heat of formation + Delta-G solvation = -41.737168 kcal Electronic energy + Delta-G solvation = -32239.631489 eV Core-core repulsion = 27915.865009 eV Total energy + Delta-G solvation = -4323.766480 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.196 amu Computer time = 2.99 seconds Orbital eigenvalues (eV) -41.18330 -40.03998 -37.28928 -36.45173 -35.55647 -32.57015 -32.09986 -31.68922 -31.49926 -31.21203 -30.18274 -30.03303 -27.82485 -26.39543 -24.28604 -23.74705 -22.67513 -22.18752 -20.91102 -19.90134 -18.60054 -17.91046 -17.11577 -16.08421 -15.92620 -15.70599 -15.05168 -15.00777 -14.83785 -14.62765 -14.39303 -14.26796 -13.80174 -13.71554 -13.54784 -13.42253 -13.25491 -13.01184 -12.87886 -12.58901 -12.32364 -12.26814 -12.20318 -11.94169 -11.75250 -11.56319 -11.49041 -11.48572 -11.12201 -10.86453 -10.56293 -10.44189 -10.26429 -10.15043 -10.10758 -9.87666 -9.62053 -8.92673 -8.73568 -8.45839 -8.13349 -7.85057 -7.72249 -7.22492 -5.37061 -1.38077 2.82498 3.39914 3.54409 3.57393 3.65066 3.83258 4.01803 4.21355 4.39161 4.48433 4.85910 4.95860 5.06582 5.13298 5.19518 5.21876 5.26063 5.29948 5.38338 5.44536 5.53212 5.58710 5.61784 5.67179 5.72359 5.81685 5.85415 5.93787 5.95238 5.98005 6.09555 6.14528 6.15191 6.25465 6.27342 6.39476 6.42663 6.55705 6.58376 6.68983 6.82324 6.90141 7.09889 7.17935 7.45112 7.47779 7.76856 7.97185 8.91442 10.25361 10.66665 Molecular weight = 323.20amu Principal moments of inertia in cm(-1) A = 0.021953 B = 0.003652 C = 0.003495 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1275.131672 B = 7665.007681 C = 8008.398445 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.513 3.487 3 O -0.682 6.682 4 C -0.151 4.151 5 C 0.561 3.439 6 O -0.551 6.551 7 N -0.611 5.611 8 C 0.114 3.886 9 C -0.112 4.112 10 C -0.069 4.069 11 C -0.101 4.101 12 C -0.170 4.170 13 C 0.315 3.685 14 O -0.653 6.653 15 O -0.700 6.700 16 C -0.130 4.130 17 C -0.115 4.115 18 C 0.085 3.915 19 C -0.055 4.055 20 C -0.125 4.125 21 C -0.175 4.175 22 C -0.092 4.092 23 C -0.092 4.092 24 H 0.090 0.910 25 H 0.058 0.942 26 H 0.078 0.922 27 H 0.073 0.927 28 H 0.093 0.907 29 H 0.096 0.904 30 H 0.134 0.866 31 H 0.136 0.864 32 H 0.130 0.870 33 H 0.341 0.659 34 H 0.307 0.693 35 H 0.095 0.905 36 H 0.087 0.913 37 H 0.073 0.927 38 H 0.083 0.917 39 H 0.132 0.868 40 H 0.054 0.946 41 H 0.073 0.927 42 H 0.079 0.921 43 H 0.097 0.903 44 H 0.093 0.907 45 H 0.065 0.935 46 H 0.061 0.939 47 H 0.074 0.926 48 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.785 -3.269 -7.999 12.322 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 -0.592 6.592 2 C 0.347 3.653 3 O -0.599 6.599 4 C -0.157 4.157 5 C 0.351 3.649 6 O -0.428 6.428 7 N -0.345 5.345 8 C -0.009 4.009 9 C -0.150 4.150 10 C -0.070 4.070 11 C -0.138 4.138 12 C -0.188 4.188 13 C 0.269 3.731 14 O -0.485 6.485 15 O -0.523 6.523 16 C -0.167 4.167 17 C -0.154 4.154 18 C -0.037 4.037 19 C -0.093 4.093 20 C -0.143 4.143 21 C -0.193 4.193 22 C -0.129 4.129 23 C -0.130 4.130 24 H 0.109 0.891 25 H 0.077 0.923 26 H 0.097 0.903 27 H 0.091 0.909 28 H 0.111 0.889 29 H 0.115 0.885 30 H 0.152 0.848 31 H 0.154 0.846 32 H 0.148 0.852 33 H 0.176 0.824 34 H 0.138 0.862 35 H 0.114 0.886 36 H 0.106 0.894 37 H 0.092 0.908 38 H 0.101 0.899 39 H 0.149 0.851 40 H 0.073 0.927 41 H 0.091 0.909 42 H 0.098 0.902 43 H 0.115 0.885 44 H 0.112 0.888 45 H 0.083 0.917 46 H 0.080 0.920 47 H 0.093 0.907 48 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 8.937 -3.717 -8.116 12.632 hybrid contribution -0.735 -0.257 -0.295 0.833 sum 8.202 -3.974 -8.411 12.402 Atomic orbital electron populations 1.90704 1.17425 1.89860 1.61232 1.17660 0.86136 0.84941 0.76573 1.90660 1.73805 1.32983 1.62437 1.22314 0.97908 1.01832 0.93632 1.20269 0.76296 0.85654 0.82696 1.90545 1.44874 1.24540 1.82890 1.47850 1.65987 1.15303 1.05335 1.21420 0.96873 0.94245 0.88400 1.21735 0.99717 0.93871 0.99707 1.21482 0.94876 0.96861 0.93740 1.23306 0.95410 1.04344 0.90731 1.23978 1.01698 1.02845 0.90289 1.32058 0.67764 1.02504 0.70793 1.93354 1.29594 1.91316 1.34207 1.94026 1.40773 1.90114 1.27374 1.23311 1.00349 1.00104 0.92925 1.21827 1.01312 0.96915 0.95310 1.22336 0.94806 0.83526 1.03063 1.20047 0.99362 0.94581 0.95279 1.22044 0.95259 0.98204 0.98767 1.21818 0.98875 0.99841 0.98769 1.20573 0.99600 0.95391 0.97297 1.21649 0.92805 0.95367 1.03174 0.89148 0.92342 0.90349 0.90892 0.88892 0.88520 0.84788 0.84608 0.85185 0.82394 0.86214 0.88620 0.89417 0.90842 0.89854 0.85067 0.92739 0.90893 0.90228 0.88538 0.88846 0.91675 0.92017 0.90714 0.90982 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.68 -22.10 17.70 -20.23 -0.36 -22.45 16 2 C 0.51 14.73 4.82 36.00 0.17 14.90 16 3 O -0.68 -20.68 15.82 -20.23 -0.32 -21.00 16 4 C -0.15 -3.53 0.44 -156.60 -0.07 -3.60 16 5 C 0.56 12.52 4.50 -10.98 -0.05 12.47 16 6 O -0.55 -13.37 14.63 5.56 0.08 -13.29 16 7 N -0.61 -11.06 2.94 -172.67 -0.51 -11.57 16 8 C 0.11 1.61 6.29 -3.66 -0.02 1.59 16 9 C -0.11 -1.33 5.20 -26.69 -0.14 -1.47 16 10 C -0.07 -0.69 0.76 -154.33 -0.12 -0.80 16 11 C -0.10 -0.58 6.41 -26.07 -0.17 -0.75 16 12 C -0.17 -1.00 3.81 -89.74 -0.34 -1.34 16 13 C 0.32 1.68 8.89 37.16 0.33 2.01 16 14 O -0.65 -11.08 17.78 -57.73 -1.03 -12.11 16 15 O -0.70 -12.26 17.73 -57.73 -1.02 -13.28 16 16 C -0.13 -1.02 5.54 -26.09 -0.14 -1.17 16 17 C -0.12 -1.63 5.25 -26.69 -0.14 -1.77 16 18 C 0.09 1.41 4.38 -3.66 -0.02 1.40 16 19 C -0.06 -1.23 4.53 -28.18 -0.13 -1.36 16 20 C -0.12 -2.33 8.97 -35.90 -0.32 -2.65 16 21 C -0.17 -2.99 9.62 -35.90 -0.35 -3.34 16 22 C -0.09 -1.52 5.60 -27.96 -0.16 -1.67 16 23 C -0.09 -1.82 3.98 -26.30 -0.10 -1.93 16 24 H 0.09 1.45 6.97 -51.93 -0.36 1.09 16 25 H 0.06 0.66 7.42 -51.93 -0.39 0.28 16 26 H 0.08 1.15 8.14 -51.93 -0.42 0.72 16 27 H 0.07 0.67 7.31 -51.93 -0.38 0.29 16 28 H 0.09 0.50 7.32 -51.93 -0.38 0.12 16 29 H 0.10 0.37 8.03 -51.93 -0.42 -0.05 16 30 H 0.13 0.91 7.61 -51.93 -0.39 0.52 16 31 H 0.14 0.34 8.14 -51.93 -0.42 -0.09 16 32 H 0.13 0.26 7.84 -51.93 -0.41 -0.15 16 33 H 0.34 5.46 9.20 45.56 0.42 5.88 16 34 H 0.31 4.18 7.65 45.56 0.35 4.53 16 35 H 0.10 0.63 7.85 -51.93 -0.41 0.22 16 36 H 0.09 0.81 8.09 -51.93 -0.42 0.39 16 37 H 0.07 0.85 8.12 -51.93 -0.42 0.43 16 38 H 0.08 1.55 8.14 -51.93 -0.42 1.13 16 39 H 0.13 2.78 2.35 -51.93 -0.12 2.66 16 40 H 0.05 0.72 8.05 -51.93 -0.42 0.30 16 41 H 0.07 1.59 8.10 -51.93 -0.42 1.17 16 42 H 0.08 1.91 7.73 -51.93 -0.40 1.51 16 43 H 0.10 1.59 8.06 -52.48 -0.42 1.17 16 44 H 0.09 1.37 8.06 -52.48 -0.42 0.95 16 45 H 0.06 0.91 8.14 -51.93 -0.42 0.48 16 46 H 0.06 1.03 7.40 -51.93 -0.38 0.64 16 47 H 0.07 1.42 5.17 -51.93 -0.27 1.15 16 48 H 0.07 1.46 8.13 -51.93 -0.42 1.04 16 LS Contribution 364.62 15.07 5.49 5.49 Total: -1.00 -43.69 364.62 -7.60 -51.29 By element: Atomic # 1 Polarization: 34.56 SS G_CDS: -8.18 Total: 26.38 kcal Atomic # 6 Polarization: 12.29 SS G_CDS: -1.76 Total: 10.53 kcal Atomic # 7 Polarization: -11.06 SS G_CDS: -0.51 Total: -11.57 kcal Atomic # 8 Polarization: -79.48 SS G_CDS: -2.65 Total: -82.13 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -43.69 -7.60 -51.29 kcal The number of atoms in the molecule is 48 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. REAL300009850793.mol2 49 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 9.551 kcal (2) G-P(sol) polarization free energy of solvation -43.688 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -34.137 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.601 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.288 kcal (6) G-S(sol) free energy of system = (1) + (5) -41.737 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.99 seconds