tembotrione_CONF33_octanol

Title:	tembotrione_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376274
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_CONF33_octanol
Cl	1.065550	-0.480883	-1.578646
S	-3.556078	1.866080	0.301839
F	-2.663962	-4.924005	-0.629460
F	-3.290143	-3.452302	0.813508
F	-1.203137	-3.908418	0.589024
O	5.229634	1.910879	-0.572829
O	1.692851	-0.140954	1.728728
O	2.932045	2.831319	-0.788430
O	-1.796532	-1.507621	-0.521467
O	-3.830665	3.071265	1.077955
O	-4.233430	1.718620	-0.984163
C	3.342800	0.820385	0.337373
C	4.977947	-1.500813	0.583097
C	5.644515	-0.131676	0.555045
C	3.649468	-1.421258	1.273989
C	4.699598	0.915908	0.076432
C	2.894164	-0.326379	1.140956
C	2.483530	1.828875	-0.208740
C	0.990804	1.757685	-0.106722
C	-1.161482	0.749412	-0.670397
C	-1.775108	1.770716	0.064612
C	0.232481	0.764394	-0.715218
C	0.337852	2.780679	0.559918
C	-1.040411	2.779676	0.667106
C	-1.901707	-0.370100	-1.351628
C	-3.933108	0.467199	1.329728
C	-2.225681	-2.679668	-1.153343
C	-2.344472	-3.743197	-0.088236
H	5.632019	-2.204000	1.098507
H	4.870303	-1.877863	-0.441006
H	6.540518	-0.129727	-0.067015
H	5.958213	0.151310	1.567604
H	3.309807	-2.256021	1.876944
H	0.908905	3.573684	1.024578
H	-1.528111	3.567767	1.222125
H	-2.946698	-0.120444	-1.538339
H	-1.454628	-0.554976	-2.334842
H	-3.628818	-0.462678	0.856050
H	-5.013305	0.466654	1.480352
H	-3.426156	0.581291	2.285985
H	-3.203026	-2.562303	-1.638269
H	-1.513995	-3.015247	-1.918567
H	4.486647	2.545008	-0.803467
H	1.414396	-0.951229	2.173445

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	1.729227
S2	O10	1.459529
S2	C21	1.799229
S2	O11	1.460942
S2	C26	1.776394
F3	C28	1.337649
F4	C28	1.338677
F5	C28	1.337395
O6	C16	1.300940
O6	H43	1.003665
O7	C17	1.350189
O7	H44	0.965327
O8	C18	1.241813
O9	C25	1.412155
O9	C27	1.398975
C12	C16	1.384961
C12	C18	1.433051
C12	C17	1.470404
C13	C14	1.523035
C13	H29	1.089922
C13	H30	1.096604
C13	C15	1.499506
C14	H31	1.090772
C14	C16	1.489755
C14	H32	1.097161
C15	C17	1.336765
C15	H33	1.084322
C18	C19	1.497901
C19	C22	1.389945
C19	C23	1.384656
C20	C22	1.394764
C20	C21	1.399942
C20	C25	1.505097
C21	C24	1.385922
C23	H34	1.082066
C23	C24	1.382425
C24	H35	1.080271
C25	H36	1.090502
C25	H37	1.095796
C26	H40	1.088322
C26	H39	1.090648
C26	H38	1.087030
C27	H41	1.097329
C27	H42	1.097578
C27	C28	1.509854

Solvation input


CPCM Dielectric	-0.04287180Eh
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	-2266.90798527	Eh
Nuclear Repulsion	3241.85612602	Eh
Electronic Energy	-5508.76411129	Eh
One Electron Energy	-9570.09371053	Eh
Two Electron Energy	4061.32959924	Eh
Potential Energy	-4526.80689312	Eh
Kinetic Energy	2259.89890785	Eh
Virial Ratio	2.00310150
Dispersion correction	-0.025839354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.64292	-14.10735	1.53557
y	9.39407	-11.77208	-2.37800
z	5.94084	-5.17625	0.76459
μ [Debye]			7.45292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90798527	Eh
Final Single Point Energy	-2266.93382463
CPCM Dielectric	-0.0428718	Eh
Nuclear Repulsion	3241.85612602	Eh
Dispersion correction	-0.025839354	Eh

Report data

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