butafenacil_CONF43_gas

Title:	butafenacil_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365052
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF43_gas
Cl	3.379458	-2.600452	0.324368
F	-6.576857	1.317657	-0.073529
F	-6.640965	0.432975	-2.024518
F	-7.061934	-0.773765	-0.303635
O	3.638364	-0.014593	-0.876980
O	4.729879	1.018238	1.314880
O	-2.416993	-0.783691	1.816441
O	-2.027606	-0.908629	-2.698327
O	5.308973	2.883100	0.215957
O	2.211786	1.553973	-0.171867
N	-2.223948	-0.864439	-0.434586
N	-4.280047	-0.330760	0.591382
C	4.710985	0.922637	-1.046527
C	-0.860377	-1.262529	-0.285086
C	-4.823599	-0.153452	-0.658524
C	-2.934707	-0.664246	0.737510
C	4.469363	1.818707	-2.251108
C	5.951957	0.057904	-1.255269
C	1.485293	-0.697573	-0.254751
C	0.148220	-0.329242	-0.385720
C	-2.720747	-0.715345	-1.733438
C	-4.114827	-0.321418	-1.783263
C	4.921958	1.749459	0.224670
C	-0.555930	-2.588954	-0.037303
C	2.476384	0.405933	-0.409320
C	1.780655	-2.032678	0.025327
C	-5.015969	-0.106376	1.835784
C	0.760579	-2.968641	0.130910
C	-6.289282	0.213713	-0.764733
C	4.882519	1.662675	2.585173
C	3.658430	2.432091	2.959189
C	2.934610	2.159600	4.035118
H	3.624802	2.487841	-2.108069
H	5.349073	2.429797	-2.443552
H	4.287722	1.203322	-3.132456
H	5.847126	-0.533989	-2.164491
H	6.832915	0.689518	-1.363668
H	6.111710	-0.622510	-0.420118
H	-0.091426	0.708757	-0.571894
H	-4.548433	-0.186740	-2.760314
H	-1.344094	-3.325796	0.038627
H	-5.096661	0.954990	2.062232
H	-6.004549	-0.549217	1.791306
H	-4.470913	-0.585087	2.639922
H	1.004255	-3.997869	0.351922
H	5.761280	2.311327	2.569282
H	5.063147	0.855343	3.294046
H	3.382137	3.253892	2.308848
H	2.064210	2.746119	4.294521
H	3.181217	1.340743	4.700209

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	C26	1.722778
F2	C29	1.333850
F3	C29	1.326203
F4	C29	1.335932
O5	C13	1.434455
O5	C25	1.321267
O6	C23	1.326701
O6	C30	1.432565
O7	C16	1.202658
O8	C21	1.203667
O9	C23	1.197914
O10	C25	1.201829
N11	C21	1.398590
N11	C14	1.428339
N11	C16	1.385303
N12	C27	1.463033
N12	C15	1.374464
N12	C16	1.393738
C13	C18	1.526875
C13	C23	1.531041
C13	C17	1.520637
C14	C24	1.383289
C14	C20	1.377832
C15	C29	1.514700
C15	C22	1.340003
C17	H33	1.086961
C17	H34	1.088281
C17	H35	1.090168
C18	H38	1.089019
C18	H36	1.089959
C18	H37	1.089391
C19	C26	1.395775
C19	C20	1.393049
C19	C25	1.491267
C20	H39	1.081449
C21	C22	1.449524
C22	H40	1.077395
C24	H41	1.081621
C24	C28	1.380454
C26	C28	1.388427
C27	H44	1.083000
C27	H42	1.088250
C27	H43	1.084148
C28	H45	1.080525
C30	C31	1.493413
C30	H46	1.092347
C30	H47	1.089455
C31	H48	1.083807
C31	C32	1.325062
C32	H49	1.081152
C32	H50	1.083369

Total SCF energy

	Value	Units
Total Energy	-2093.78449024	Eh
Nuclear Repulsion	3508.26977135	Eh
Electronic Energy	-5602.05426158	Eh
One Electron Energy	-9853.78927537	Eh
Two Electron Energy	4251.73501379	Eh
Potential Energy	-4180.69237586	Eh
Kinetic Energy	2086.90788563	Eh
Virial Ratio	2.00329512
Dispersion correction	-0.027672163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.74584	-44.77960	-1.03376
y	11.95603	-12.79073	-0.83471
z	10.55674	-9.92057	0.63617
μ [Debye]			3.74439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78449024	Eh
Final Single Point Energy	-2093.8121624
Nuclear Repulsion	3508.26977135	Eh
Dispersion correction	-0.027672163	Eh

Report data

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