tiafenacil_CONF41_gas

Title:	tiafenacil_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362428
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_CONF41_gas
Cl	5.198122	1.557324	-0.736243
S	3.751929	-1.310317	-0.966128
F	0.721442	3.568348	0.231445
F	-5.412229	0.142952	0.004213
F	-5.115743	0.979752	1.952515
F	-5.337831	2.286161	0.264565
O	-0.990452	1.298702	-2.165744
O	-0.279199	0.994629	2.291551
O	2.260553	-2.705160	2.371948
O	-0.557929	-2.871716	-1.614728
O	-2.032708	-1.607534	-0.521327
N	-0.646106	1.205487	0.063508
N	-2.824482	1.244552	-0.818301
N	1.773075	-3.289159	0.252034
C	0.753331	1.266243	-0.155891
C	-3.308706	1.124280	0.461719
C	-1.458248	1.247906	-1.055089
C	3.850705	-2.063302	0.704594
C	2.863430	0.176041	-0.616413
C	1.485703	0.134243	-0.443965
C	-1.072981	1.072249	1.389162
C	-2.510750	1.049252	1.534694
C	1.417542	2.474567	-0.053141
C	2.539252	-2.690571	1.192932
C	3.499689	1.414862	-0.520304
C	-3.666012	1.158126	-2.009760
C	2.780176	2.567120	-0.241005
C	4.450952	-1.123298	1.733782
C	0.568405	-4.002058	0.601984
C	-4.807827	1.127393	0.669775
C	-0.660485	-3.111343	0.740904
C	-1.165072	-2.441622	-0.512930
C	-0.972215	-2.302212	-2.855794
H	4.545216	-2.894738	0.533322
H	0.977135	-0.812736	-0.534053
H	-2.899140	0.971673	2.536271
H	-3.931797	0.123305	-2.219514
H	-3.104973	1.549304	-2.849510
H	-4.562294	1.758025	-1.902787
H	0.731255	-4.503452	1.555697
H	0.402293	-4.781420	-0.141059
H	3.274284	3.525107	-0.161385
H	3.792408	-0.280179	1.937621
H	4.609913	-1.646159	2.674560
H	5.406786	-0.740782	1.381898
H	2.007019	-3.165182	-0.719168
H	-1.493379	-3.698702	1.140776
H	-0.475037	-2.333171	1.485730
H	-2.031614	-2.481555	-3.039995
H	-0.382790	-2.799833	-3.620811
H	-0.782460	-1.229790	-2.888131

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	1.718022
S2	C18	1.835226
S2	C19	1.766633
F3	C23	1.327366
F4	C30	1.333191
F5	C30	1.327416
F6	C30	1.337102
O7	C17	1.206220
O8	C21	1.204334
O9	C24	1.211596
O10	C32	1.329497
O10	C33	1.426959
O11	C32	1.203564
N12	C21	1.399047
N12	C17	1.382980
N12	C15	1.417833
N13	C17	1.386606
N13	C26	1.461238
N13	C16	1.373823
N14	H46	1.006645
N14	C29	1.442886
N14	C24	1.353005
C15	C23	1.382672
C15	C20	1.378688
C16	C22	1.339268
C16	C30	1.513493
C18	C24	1.533574
C18	C28	1.517607
C18	H34	1.096798
C19	C20	1.389107
C19	C25	1.395973
C20	H35	1.078669
C21	C22	1.445299
C22	H36	1.077043
C23	C27	1.378634
C25	C27	1.386869
C26	H38	1.083035
C26	H39	1.083810
C26	H37	1.088803
C27	H42	1.080843
C28	H44	1.087987
C28	H43	1.089073
C28	H45	1.088007
C29	H41	1.089546
C29	H40	1.089718
C29	C31	1.524087
C31	C32	1.508388
C31	H47	1.094806
C31	H48	1.093027
C33	H50	1.086416
C33	H51	1.089560
C33	H49	1.090147

Total SCF energy

	Value	Units
Total Energy	-2533.29799926	Eh
Nuclear Repulsion	4240.59294076	Eh
Electronic Energy	-6773.89094002	Eh
One Electron Energy	-11927.13219550	Eh
Two Electron Energy	5153.24125548	Eh
Potential Energy	-5058.97758474	Eh
Kinetic Energy	2525.67958548	Eh
Virial Ratio	2.00301638
Dispersion correction	-0.036910048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.95232	-12.64359	-0.69126
y	-30.51585	29.50376	-1.01210
z	-5.55753	4.06243	-1.49511
μ [Debye]			4.91398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.29799926	Eh
Final Single Point Energy	-2533.33490931
Nuclear Repulsion	4240.59294076	Eh
Dispersion correction	-0.036910048	Eh

Report data

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