tiafenacil_CONF16_gas

Title:	tiafenacil_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362432
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_CONF16_gas
Cl	5.105410	1.800738	0.361205
S	3.723460	-1.116521	0.426725
F	0.514826	3.790105	0.267314
F	-5.602345	1.429602	0.877056
F	-5.330750	2.031627	-1.162203
F	-5.384923	-0.062813	-0.644403
O	-0.515042	0.600882	-1.861092
O	-1.033993	1.876672	2.447837
O	2.572138	-3.890368	-1.081073
O	-0.890330	-2.921537	1.964925
O	-1.571027	-1.615107	0.292746
N	-0.781663	1.361422	0.253607
N	-2.639916	0.865325	-1.100752
N	1.064522	-2.282297	-1.543985
C	0.628886	1.456593	0.371037
C	-3.456232	1.165211	-0.037173
C	-1.261716	0.910130	-0.962587
C	3.411846	-1.661838	-1.311365
C	2.795325	0.383780	0.450502
C	1.408947	0.324077	0.475602
C	-1.550627	1.608821	1.392682
C	-2.976250	1.523437	1.161303
C	1.254267	2.689647	0.341538
C	2.320549	-2.724621	-1.302369
C	3.396229	1.643062	0.403367
C	-3.127555	0.285347	-2.350593
C	2.629088	2.798695	0.373883
C	4.706968	-2.207118	-1.885818
C	-0.059969	-3.189499	-1.580461
C	-4.957095	1.135543	-0.244743
C	-0.482636	-3.702497	-0.209528
C	-1.037844	-2.625087	0.683646
C	-1.383317	-1.986037	2.919368
H	3.099708	-0.773537	-1.864361
H	0.929508	-0.639540	0.544407
H	-3.621425	1.771699	1.987458
H	-4.015960	0.796778	-2.701782
H	-3.332070	-0.777031	-2.228253
H	-2.358663	0.405774	-3.103337
H	0.187307	-4.048669	-2.206029
H	-0.884973	-2.665278	-2.059818
H	3.093870	3.774288	0.347328
H	4.556808	-2.545473	-2.911780
H	5.472972	-1.434131	-1.885396
H	5.067373	-3.056666	-1.309220
H	0.894836	-1.312624	-1.760067
H	-1.268015	-4.455153	-0.339904
H	0.346152	-4.214556	0.278575
H	-0.838753	-1.042287	2.874285
H	-1.224764	-2.442594	3.891926
H	-2.445667	-1.787327	2.778574

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	1.716956
S2	C19	1.764342
S2	C18	1.848088
F3	C23	1.327889
F4	C30	1.327121
F5	C30	1.335783
F6	C30	1.333725
O7	C17	1.208498
O8	C21	1.204992
O9	C24	1.212945
O10	C32	1.323374
O10	C33	1.424485
O11	C32	1.207123
N12	C21	1.396425
N12	C17	1.383200
N12	C15	1.418625
N13	C16	1.373865
N13	C17	1.385833
N13	C26	1.461598
N14	H46	1.007844
N14	C29	1.445277
N14	C24	1.353378
C15	C23	1.382893
C15	C20	1.379138
C16	C30	1.515439
C16	C22	1.339796
C18	C24	1.523325
C18	C28	1.518113
C18	H34	1.091931
C19	C25	1.396101
C19	C20	1.387890
C20	H35	1.078496
C21	C22	1.446799
C22	H36	1.077226
C23	C27	1.379518
C25	C27	1.387394
C26	H39	1.082738
C26	H38	1.088779
C26	H37	1.083586
C27	H42	1.080976
C28	H43	1.090702
C28	H44	1.088242
C28	H45	1.088158
C29	H40	1.091171
C29	C31	1.523572
C29	H41	1.088679
C31	H48	1.089651
C31	C32	1.505599
C31	H47	1.095586
C33	H50	1.086026
C33	H51	1.089906
C33	H49	1.090526

Total SCF energy

	Value	Units
Total Energy	-2533.30142720	Eh
Nuclear Repulsion	4220.73525122	Eh
Electronic Energy	-6754.03667842	Eh
One Electron Energy	-11886.95249439	Eh
Two Electron Energy	5132.91581597	Eh
Potential Energy	-5058.97020988	Eh
Kinetic Energy	2525.66878268	Eh
Virial Ratio	2.00302203
Dispersion correction	-0.036135037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.66232	-13.21815	-1.55583
y	-32.48483	32.52379	0.03896
z	-8.54807	7.66652	-0.88155
μ [Debye]			4.54638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.3014272	Eh
Final Single Point Energy	-2533.33756224
Nuclear Repulsion	4220.73525122	Eh
Dispersion correction	-0.036135037	Eh

Report data

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