tiafenacil_CONF3_gas

Title:	tiafenacil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362430
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_CONF3_gas
Cl	5.283064	1.946562	-0.202484
S	4.080732	-0.860944	0.244094
F	0.661846	3.896249	-0.195312
F	-5.119323	0.625958	1.726706
F	-5.416164	1.807160	-0.037309
F	-5.072144	-0.321363	-0.194825
O	-0.727570	1.299274	-2.049701
O	-0.399814	1.460336	2.462846
O	1.071146	-3.372072	0.854140
O	-1.624765	-3.611697	-0.729997
O	-1.312864	-1.455950	-0.258823
N	-0.580964	1.466433	0.199826
N	-2.658093	1.151828	-0.856181
N	2.071446	-2.690742	-1.045260
C	0.827374	1.579438	0.086157
C	-3.234411	1.035422	0.385252
C	-1.282078	1.294575	-0.979658
C	3.097139	-2.128318	1.111070
C	3.003050	0.532012	0.130529
C	1.618463	0.452614	0.191585
C	-1.105979	1.368987	1.490583
C	-2.535132	1.150186	1.521156
C	1.422372	2.810030	-0.104914
C	1.968343	-2.775127	0.294389
C	3.571913	1.789307	-0.079020
C	-3.377737	0.934743	-2.108212
C	2.792750	2.927205	-0.200261
C	2.653280	-1.700458	2.502663
C	1.102443	-3.278709	-1.938036
C	-4.722760	0.783497	0.469511
C	-0.161714	-2.434175	-2.134122
C	-1.076138	-2.424566	-0.935873
C	-2.411249	-3.758967	0.446290
H	3.850431	-2.917289	1.227785
H	1.109067	-0.486854	0.338529
H	-2.995951	1.065711	2.490959
H	-3.483239	-0.127543	-2.323722
H	-2.809996	1.391681	-2.909675
H	-4.354526	1.403227	-2.085603
H	0.841235	-4.276739	-1.586111
H	1.588653	-3.399941	-2.905695
H	3.248248	3.894738	-0.357477
H	3.515861	-1.374385	3.080040
H	1.934202	-0.883264	2.483504
H	2.188319	-2.537775	3.018589
H	2.806081	-2.118245	-1.430909
H	0.101361	-1.405462	-2.380154
H	-0.710767	-2.848915	-2.983727
H	-1.812143	-3.578419	1.338023
H	-2.760978	-4.787490	0.444958
H	-3.267226	-3.083526	0.445333

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	1.722791
S2	C19	1.764829
S2	C18	1.823551
F3	C23	1.329076
F4	C30	1.327637
F5	C30	1.336249
F6	C30	1.335712
O7	C17	1.205194
O8	C21	1.205118
O9	C24	1.214342
O10	C32	1.323879
O10	C33	1.422637
O11	C32	1.205260
N12	C21	1.396850
N12	C17	1.382852
N12	C15	1.417430
N13	C26	1.460341
N13	C17	1.388899
N13	C16	1.373626
N14	C24	1.346258
N14	H46	1.008051
N14	C29	1.442817
C15	C20	1.380822
C15	C23	1.380177
C16	C22	1.338820
C16	C30	1.511869
C18	C24	1.536070
C18	C28	1.522040
C18	H34	1.097063
C19	C20	1.388205
C19	C25	1.395818
C20	H35	1.078739
C21	C22	1.446128
C22	H36	1.077037
C23	C27	1.378679
C25	C27	1.384415
C26	H39	1.083561
C26	H38	1.083266
C26	H37	1.089049
C27	H42	1.080886
C28	H43	1.087995
C28	H45	1.087873
C28	H44	1.088690
C29	C31	1.532899
C29	H41	1.089707
C29	H40	1.090021
C31	H47	1.089950
C31	C32	1.507337
C31	H48	1.093296
C33	H50	1.086357
C33	H51	1.090375
C33	H49	1.089364

Total SCF energy

	Value	Units
Total Energy	-2533.29996758	Eh
Nuclear Repulsion	4251.02285560	Eh
Electronic Energy	-6784.32282318	Eh
One Electron Energy	-11948.46024939	Eh
Two Electron Energy	5164.13742620	Eh
Potential Energy	-5058.97267715	Eh
Kinetic Energy	2525.67270957	Eh
Virial Ratio	2.00301989
Dispersion correction	-0.035896025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76145	-6.23440	-0.47295
y	-33.05208	31.91770	-1.13438
z	-4.87053	3.61085	-1.25968
μ [Debye]			4.47335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.29996758	Eh
Final Single Point Energy	-2533.33586361
Nuclear Repulsion	4251.0228556	Eh
Dispersion correction	-0.035896025	Eh

Report data

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