tembotrione_CONF32_octanol

Title:	tembotrione_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376275
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16ClF3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tembotrione_CONF32_octanol
Cl	1.035122	-0.446004	-1.670710
S	-3.504997	1.936684	0.349036
F	-3.016763	-3.363537	0.979518
F	-1.008705	-3.905664	0.434251
F	-2.684132	-4.855854	-0.539158
O	5.261393	1.793454	-0.589599
O	1.644540	-0.153371	1.677258
O	3.004553	2.779716	-0.832251
O	-1.726662	-1.466752	-0.540519
O	-3.751177	3.147441	1.125406
O	-4.219956	1.787125	-0.914603
C	3.335578	0.755593	0.296469
C	4.895227	-1.610568	0.555194
C	5.605940	-0.264149	0.536702
C	3.566824	-1.490793	1.240653
C	4.698235	0.811891	0.051171
C	2.844207	-0.375044	1.098052
C	2.517033	1.791589	-0.258037
C	1.024489	1.767279	-0.161586
C	-1.153145	0.799234	-0.688843
C	-1.735019	1.826843	0.061817
C	0.238958	0.795782	-0.769033
C	0.402884	2.801126	0.517981
C	-0.972975	2.825577	0.647239
C	-1.917810	-0.319856	-1.341699
C	-3.850492	0.550459	1.401504
C	-2.240938	-2.627856	-1.125104
C	-2.235086	-3.691881	-0.056579
H	5.523552	-2.339516	1.066572
H	4.777362	-1.975577	-0.472247
H	6.506856	-0.289360	-0.077805
H	5.919600	0.008162	1.552256
H	3.200742	-2.311748	1.847228
H	0.996451	3.579626	0.978718
H	-1.435907	3.621605	1.211878
H	-2.979865	-0.094067	-1.447855
H	-1.538592	-0.477417	-2.358407
H	-3.583868	-0.388805	0.922889
H	-4.921487	0.564778	1.610489
H	-3.292720	0.664475	2.329514
H	-3.270726	-2.497358	-1.481230
H	-1.635435	-2.965999	-1.975751
H	4.533043	2.446914	-0.825912
H	1.334645	-0.956444	2.114375

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.728853
S2	O10	1.459208
S2	C21	1.796492
S2	O11	1.459561
S2	C26	1.774451
F3	C28	1.338778
F4	C28	1.338143
F5	C28	1.337669
O6	C16	1.300461
O6	H43	1.006652
O7	C17	1.350489
O7	H44	0.965418
O8	C18	1.242494
O9	C25	1.412019
O9	C27	1.397992
C12	C16	1.385704
C12	C18	1.432055
C12	C17	1.470483
C13	H29	1.089800
C13	C14	1.522596
C13	H30	1.096704
C13	C15	1.499618
C14	H31	1.090827
C14	C16	1.489138
C14	H32	1.097217
C15	H33	1.084397
C15	C17	1.336939
C18	C19	1.495855
C19	C22	1.389193
C19	C23	1.384573
C20	C22	1.394415
C20	C21	1.399303
C20	C25	1.504425
C21	C24	1.385965
C23	H34	1.081972
C23	C24	1.382134
C24	H35	1.080178
C25	H36	1.090968
C25	H37	1.096507
C26	H40	1.088720
C26	H39	1.091288
C26	H38	1.087372
C27	H41	1.097415
C27	H42	1.097531
C27	C28	1.507955

Solvation input


CPCM Dielectric	-0.04318559Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90792270	Eh
Nuclear Repulsion	3251.91897078	Eh
Electronic Energy	-5518.82689348	Eh
One Electron Energy	-9590.22552165	Eh
Two Electron Energy	4071.39862817	Eh
Potential Energy	-4526.82860666	Eh
Kinetic Energy	2259.92068396	Eh
Virial Ratio	2.00309181
Dispersion correction	-0.025980209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.66440	-13.34416	1.32024
y	8.92033	-11.32624	-2.40591
z	6.19341	-5.40109	0.79232
μ [Debye]			7.26047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.9079227	Eh
Final Single Point Energy	-2266.93390291
CPCM Dielectric	-0.04318559	Eh
Nuclear Repulsion	3251.91897078	Eh
Dispersion correction	-0.025980209	Eh

Report data

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