tiafenacil_CONF2_gas

Title:	tiafenacil_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362431
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_CONF2_gas
Cl	5.254331	1.843529	0.156454
S	3.990220	-0.844831	-0.613325
F	0.678239	3.859052	0.578982
F	-5.465200	1.513884	-0.893145
F	-4.951391	-0.554554	-0.545805
F	-5.297195	0.769664	1.106284
O	-0.617349	1.435274	-2.324414
O	-0.629972	1.504188	2.202668
O	1.071377	-3.552686	-0.603614
O	-1.621414	-3.419142	1.113139
O	-1.164398	-1.404612	0.276101
N	-0.631232	1.520841	-0.067209
N	-2.610128	1.104625	-1.275372
N	2.096571	-2.470095	1.088175
C	0.784750	1.610058	-0.064377
C	-3.289221	1.037137	-0.083462
C	-1.242164	1.356745	-1.298503
C	2.868390	-2.137961	-1.225499
C	2.936131	0.537921	-0.306811
C	1.550112	0.495226	-0.359121
C	-1.257476	1.423054	1.175222
C	-2.686695	1.214028	1.098859
C	1.410558	2.788650	0.288103
C	1.921709	-2.780067	-0.207497
C	3.536778	1.744723	0.057392
C	-3.251867	0.941163	-2.578424
C	2.786540	2.868317	0.352525
C	3.753337	-3.221217	-1.843341
C	1.219473	-2.961930	2.122998
C	-4.763782	0.695508	-0.107126
C	-0.058283	-2.129990	2.290896
C	-0.992580	-2.253268	1.114641
C	-2.429547	-3.707867	-0.020957
H	2.243050	-1.710341	-2.013155
H	1.023257	-0.407471	-0.626762
H	-3.221361	1.153575	2.031985
H	-2.472886	0.837029	-3.322977
H	-3.855362	1.808900	-2.834865
H	-3.862817	0.044628	-2.605334
H	1.771584	-2.939898	3.062277
H	0.970768	-4.003459	1.920904
H	3.266642	3.795001	0.633853
H	3.125677	-4.016417	-2.240492
H	4.351348	-2.814575	-2.656812
H	4.427468	-3.656771	-1.105373
H	2.812276	-1.803280	1.330877
H	-0.570972	-2.478926	3.190269
H	0.192351	-1.079511	2.435514
H	-2.840855	-4.698778	0.150024
H	-1.832252	-3.712656	-0.932046
H	-3.243905	-2.990524	-0.127508

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	1.723242
S2	C19	1.765519
S2	C18	1.818088
F3	C23	1.329158
F4	C30	1.333999
F5	C30	1.338018
F6	C30	1.327551
O7	C17	1.203767
O8	C21	1.206644
O9	C24	1.215283
O10	C32	1.324650
O10	C33	1.422187
O11	C32	1.205358
N12	C21	1.394768
N12	C17	1.384287
N12	C15	1.418793
N13	C16	1.373452
N13	C17	1.391196
N13	C26	1.461675
N14	C24	1.343661
N14	H46	1.007859
N14	C29	1.442935
C15	C20	1.384017
C15	C23	1.380202
C16	C22	1.338735
C16	C30	1.513803
C18	H34	1.092845
C18	C24	1.531285
C18	C28	1.529151
C19	C25	1.396349
C19	C20	1.387663
C20	H35	1.078921
C21	C22	1.446441
C22	H36	1.077147
C23	C27	1.379791
C25	C27	1.382904
C26	H37	1.082596
C26	H38	1.087628
C26	H39	1.085246
C27	H42	1.080919
C28	H44	1.088444
C28	H45	1.090301
C28	H43	1.088131
C29	C31	1.533941
C29	H40	1.089751
C29	H41	1.089715
C31	H48	1.089604
C31	C32	1.507211
C31	H47	1.092464
C33	H49	1.086422
C33	H51	1.090465
C33	H50	1.089434

Total SCF energy

	Value	Units
Total Energy	-2533.30112998	Eh
Nuclear Repulsion	4236.92873745	Eh
Electronic Energy	-6770.22986743	Eh
One Electron Energy	-11920.12568559	Eh
Two Electron Energy	5149.89581816	Eh
Potential Energy	-5058.95939967	Eh
Kinetic Energy	2525.65826969	Eh
Virial Ratio	2.00302609
Dispersion correction	-0.035027500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.83179	-9.32555	-0.49377
y	-34.62958	33.70540	-0.92419
z	-3.86332	3.99816	0.13485
μ [Debye]			2.68532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.30112998	Eh
Final Single Point Energy	-2533.33615748
Nuclear Repulsion	4236.92873745	Eh
Dispersion correction	-0.035027500	Eh

Report data

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