topramezone_CONF4_octanol

Title:	topramezone_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376021
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF4_octanol
S	3.234924	-1.771634	0.176522
O	4.315878	2.449469	-0.221834
O	3.016271	-3.216496	0.156690
O	3.931720	-1.163554	-0.954306
O	-2.508387	1.527642	1.564877
O	-5.267534	1.267145	0.940849
N	3.396327	1.679712	0.429173
N	-5.401554	-0.404352	-0.638441
N	-4.614081	-1.270455	-1.324903
C	1.436333	0.358509	0.073669
C	1.631979	-0.995513	0.356167
C	0.159842	0.918809	0.204770
C	2.549049	1.213990	-0.389741
C	-0.895809	0.083089	0.596263
C	2.766368	1.646810	-1.806380
C	0.586456	-1.808145	0.755924
C	-0.679385	-1.261668	0.863462
C	4.083843	2.394340	-1.646574
C	-0.071865	2.367022	-0.120984
C	-2.285840	0.605998	0.784618
C	-3.349011	-0.010693	0.048484
C	4.096370	-1.369377	1.673893
C	-4.691199	0.359225	0.184095
C	-3.394564	-1.040504	-0.923674
C	-6.833748	-0.395556	-0.817843
H	2.831517	0.793312	-2.479976
H	1.945886	2.277600	-2.154346
H	0.739263	-2.854795	0.978227
H	-1.501393	-1.894378	1.173098
H	4.917796	1.870142	-2.116464
H	4.049755	3.414924	-2.026766
H	0.850958	2.942202	-0.122113
H	-0.529629	2.471093	-1.107156
H	-0.734944	2.841669	0.596432
H	3.550935	-1.774974	2.524040
H	5.083309	-1.830335	1.614904
H	4.195052	-0.290171	1.766371
H	-2.570760	-1.603798	-1.336021
H	-7.342785	-0.770303	0.069179
H	-7.069753	-1.039909	-1.659008
H	-7.188794	0.609793	-1.036476
H	-4.573555	1.726229	1.447634

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O3	1.461447
S1	O4	1.460842
S1	C11	1.789991
S1	C22	1.773702
O2	C18	1.444563
O2	N7	1.364518
O5	C20	1.227908
O6	H42	0.974267
O6	C23	1.314974
N7	C13	1.267043
N8	N9	1.357011
N8	C25	1.443413
N8	C23	1.328239
N9	C24	1.304256
C10	C11	1.396946
C10	C13	1.478084
C10	C12	1.400197
C11	C16	1.383219
C12	C14	1.402175
C12	C19	1.502373
C13	C15	1.497140
C14	C20	1.497030
C14	C17	1.388022
C15	H26	1.089236
C15	C18	1.523181
C15	H27	1.091864
C16	H28	1.080854
C16	C17	1.382952
C17	H29	1.082540
C18	H31	1.089633
C18	H30	1.091356
C19	H34	1.086117
C19	H33	1.092206
C19	H32	1.087399
C20	C21	1.432667
C21	C24	1.416925
C21	C23	1.398820
C22	H37	1.087647
C22	H35	1.088466
C22	H36	1.090876
C24	H38	1.079807
C25	H40	1.085563
C25	H39	1.089202
C25	H41	1.088386

Solvation input


CPCM Dielectric	-0.04276147Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1558.57787760	Eh
Nuclear Repulsion	2408.34655596	Eh
Electronic Energy	-3966.92443356	Eh
One Electron Energy	-6919.47093809	Eh
Two Electron Energy	2952.54650453	Eh
Potential Energy	-3111.50613745	Eh
Kinetic Energy	1552.92825985	Eh
Virial Ratio	2.00363804
Dispersion correction	-0.022944373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.42478	1.04339	-2.38139
y	6.48822	-5.52186	0.96636
z	-3.71257	3.57747	-0.13510
μ [Debye]			6.54143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.5778776	Eh
Final Single Point Energy	-1558.60082197
CPCM Dielectric	-0.04276147	Eh
Nuclear Repulsion	2408.34655596	Eh
Dispersion correction	-0.022944373	Eh

Report data

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