tiafenacil_CONF8_water

Title:	tiafenacil_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362402
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18ClF4N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
tiafenacil_CONF8_water
Cl	4.537999	0.683192	0.660296
S	3.266977	-0.874568	-1.687058
F	-0.003423	2.427000	1.903790
F	-6.123921	0.836314	0.166653
F	-5.804060	2.853815	-0.481810
F	-5.817136	1.235117	-1.909258
O	-0.914195	2.663206	-1.742920
O	-1.639347	-0.352297	1.546699
O	0.114945	-2.981007	-1.417287
O	1.890407	-1.240530	3.327646
O	3.417932	-2.479669	2.274523
N	-1.289388	1.134554	-0.127709
N	-3.080574	2.133646	-1.274461
N	2.054201	-3.364470	-0.320764
C	0.114779	1.008892	0.049528
C	-3.941891	1.413907	-0.481757
C	-1.716444	2.028195	-1.094703
C	2.104742	-2.089353	-2.389809
C	2.240368	0.091951	-0.629524
C	0.868160	0.231211	-0.809990
C	-2.111315	0.387184	0.705186
C	-3.517425	0.572247	0.472415
C	0.734869	1.673508	1.090290
C	1.329734	-2.842694	-1.314779
C	2.832623	0.785361	0.428205
C	-3.541438	3.049376	-2.326037
C	2.094358	1.575950	1.292137
C	2.930495	-3.035793	-3.257518
C	1.460248	-3.950412	0.860301
C	-5.435300	1.588703	-0.682946
C	1.077697	-2.914468	1.903521
C	2.261736	-2.203911	2.496415
C	2.916298	-0.548848	4.042352
H	1.379717	-1.578619	-3.023517
H	0.360918	-0.249184	-1.634483
H	-4.197987	0.013280	1.093841
H	-4.094090	3.883537	-1.904817
H	-4.143054	2.523426	-3.059934
H	-2.676782	3.449848	-2.837941
H	2.163818	-4.672232	1.272826
H	0.573859	-4.512049	0.573108
H	2.565461	2.106194	2.109006
H	3.712113	-3.540652	-2.690498
H	2.276672	-3.794838	-3.686613
H	3.395854	-2.495251	-4.081135
H	3.032883	-3.121478	-0.271355
H	0.385998	-2.178623	1.486039
H	0.536718	-3.403752	2.719820
H	2.412950	0.222716	4.617245
H	3.638052	-0.083406	3.373045
H	3.439725	-1.219901	4.723711

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	C25	1.724126
S2	C18	1.822183
S2	C19	1.762516
F3	C23	1.332144
F4	C30	1.327444
F5	C30	1.333022
F6	C30	1.332165
O7	C17	1.211209
O8	C21	1.215619
O9	C24	1.226927
O10	C33	1.428874
O10	C32	1.325494
O11	C32	1.209160
N12	C15	1.420876
N12	C21	1.388467
N12	C17	1.384214
N13	C17	1.379958
N13	C26	1.468594
N13	C16	1.374144
N14	H46	1.009606
N14	C24	1.336102
N14	C29	1.446037
C15	C20	1.382441
C15	C23	1.381815
C16	C30	1.517004
C16	C22	1.341271
C18	H34	1.089998
C18	C28	1.526609
C18	C24	1.524418
C19	C20	1.391013
C19	C25	1.396558
C20	H35	1.080677
C21	C22	1.437211
C22	H36	1.077859
C23	C27	1.377850
C25	C27	1.384357
C26	H37	1.085668
C26	H38	1.084975
C26	H39	1.081690
C27	H42	1.081837
C28	H45	1.089536
C28	H43	1.089643
C28	H44	1.089842
C29	H40	1.089133
C29	C31	1.519155
C29	H41	1.087934
C31	C32	1.502785
C31	H47	1.092798
C31	H48	1.094715
C33	H50	1.088824
C33	H51	1.090201
C33	H49	1.085897

Solvation input


CPCM Dielectric	-0.06013907Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2533.32647997	Eh
Nuclear Repulsion	4159.64897287	Eh
Electronic Energy	-6692.97545284	Eh
One Electron Energy	-11766.02228289	Eh
Two Electron Energy	5073.04683005	Eh
Potential Energy	-5058.89595839	Eh
Kinetic Energy	2525.56947842	Eh
Virial Ratio	2.00307139
Dispersion correction	-0.034263364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.38880	-25.23308	-0.84428
y	-25.43660	25.97187	0.53528
z	-1.77471	1.43557	-0.33914
μ [Debye]			2.68319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.32647997	Eh
Final Single Point Energy	-2533.36074334
CPCM Dielectric	-0.06013907	Eh
Nuclear Repulsion	4159.64897287	Eh
Dispersion correction	-0.034263364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License