tiafenacil_CONF12_gas

Title:	tiafenacil_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362435
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_CONF12_gas
Cl	4.464413	0.720172	0.965540
S	3.396849	-0.735157	-1.543943
F	-0.195391	2.248471	2.015185
F	-6.172446	0.761835	0.011030
F	-5.816985	2.778202	-0.630504
F	-5.809740	1.158455	-2.059198
O	-0.925487	2.730938	-1.614765
O	-1.720391	-0.592621	1.361870
O	0.247501	-2.913124	-1.734376
O	1.775079	-1.482565	3.517400
O	3.270610	-2.519028	2.227727
N	-1.316762	1.040179	-0.165002
N	-3.089294	2.098556	-1.302896
N	2.026460	-3.196856	-0.356096
C	0.078483	0.949975	0.089638
C	-3.971007	1.319612	-0.590481
C	-1.719797	2.014263	-1.065973
C	2.302678	-1.910160	-2.399401
C	2.275436	0.142391	-0.506943
C	0.911624	0.248965	-0.760629
C	-2.159008	0.205087	0.573019
C	-3.566526	0.406297	0.302383
C	0.610665	1.571358	1.202445
C	1.411892	-2.715316	-1.450291
C	2.779878	0.791297	0.621233
C	-3.500531	3.112835	-2.274126
C	1.958910	1.505036	1.477168
C	3.201818	-2.827284	-3.225214
C	1.312050	-3.842615	0.718296
C	-5.456830	1.507676	-0.820654
C	0.924278	-2.875010	1.828136
C	2.125877	-2.288512	2.520617
C	2.828212	-0.884442	4.260019
H	1.640198	-1.371927	-3.078700
H	0.468249	-0.216849	-1.628597
H	-4.261355	-0.203000	0.855812
H	-4.294801	2.741712	-2.911639
H	-2.648903	3.344685	-2.901981
H	-3.819744	4.029105	-1.781543
H	1.932973	-4.647692	1.113013
H	0.414200	-4.298431	0.305752
H	2.363496	2.004354	2.346324
H	3.775704	-2.257774	-3.955641
H	3.899388	-3.381874	-2.598735
H	2.587351	-3.544981	-3.767677
H	2.960199	-2.875370	-0.148115
H	0.299934	-2.066899	1.439008
H	0.304719	-3.384707	2.571590
H	3.428346	-1.632850	4.778908
H	2.348934	-0.237790	4.990236
H	3.488393	-0.294396	3.623953

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	1.720832
S2	C18	1.819245
S2	C19	1.761541
F3	C23	1.329945
F4	C30	1.326681
F5	C30	1.334206
F6	C30	1.334351
O7	C17	1.202383
O8	C21	1.204578
O9	C24	1.214759
O10	C33	1.420677
O10	C32	1.328979
O11	C32	1.203884
N12	C15	1.421157
N12	C21	1.396937
N12	C17	1.386732
N13	C17	1.392394
N13	C26	1.463272
N13	C16	1.375393
N14	H46	1.009197
N14	C24	1.344186
N14	C29	1.442811
C15	C20	1.381482
C15	C23	1.381186
C16	C30	1.515262
C16	C22	1.339759
C18	H34	1.090881
C18	C28	1.526937
C18	C24	1.530551
C19	C20	1.391294
C19	C25	1.395823
C20	H35	1.080247
C21	C22	1.447355
C22	H36	1.077179
C23	C27	1.377547
C25	C27	1.384210
C26	H39	1.088157
C26	H37	1.083983
C26	H38	1.083156
C27	H42	1.080944
C28	H43	1.089592
C28	H44	1.089335
C28	H45	1.089461
C29	H40	1.090640
C29	C31	1.522620
C29	H41	1.088161
C31	C32	1.505772
C31	H47	1.092826
C31	H48	1.093786
C33	H51	1.090217
C33	H49	1.090652
C33	H50	1.086776

Total SCF energy

	Value	Units
Total Energy	-2533.30102827	Eh
Nuclear Repulsion	4162.42183421	Eh
Electronic Energy	-6695.72286247	Eh
One Electron Energy	-11770.73193599	Eh
Two Electron Energy	5075.00907352	Eh
Potential Energy	-5058.97609195	Eh
Kinetic Energy	2525.67506368	Eh
Virial Ratio	2.00301938
Dispersion correction	-0.034300431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.09690	-25.62884	-0.53194
y	-24.50976	24.94786	0.43810
z	-1.57043	1.55392	-0.01651
μ [Debye]			1.75212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.30102827	Eh
Final Single Point Energy	-2533.3353287
Nuclear Repulsion	4162.42183421	Eh
Dispersion correction	-0.034300431	Eh

Report data

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