butafenacil_CONF563_gas

Title:	butafenacil_CONF563_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365029
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_CONF563_gas
Cl	3.547659	-3.721012	-0.748549
F	-5.576251	1.075374	2.152761
F	-5.183202	2.227616	0.389745
F	-6.286372	0.374213	0.253288
O	3.199174	0.006382	1.146326
O	2.565055	1.904412	-0.484704
O	-1.697863	-0.477682	-1.911898
O	-1.593891	-1.687298	2.457321
O	4.623158	2.787809	-0.487282
O	4.042584	-0.687338	-0.814256
N	-1.653170	-1.101571	0.262898
N	-3.444203	0.160482	-0.604514
C	4.042494	1.164976	1.202178
C	-0.396509	-1.741748	0.036756
C	-3.975062	0.223978	0.662337
C	-2.224066	-0.470685	-0.828191
C	5.511721	0.805071	1.363391
C	3.544915	1.946735	2.416126
C	2.003772	-1.610609	-0.020250
C	0.767846	-1.030176	0.239510
C	-2.162909	-1.113686	1.565676
C	-3.398185	-0.370192	1.715455
C	3.810530	2.032961	-0.038763
C	-0.346979	-3.057653	-0.383688
C	3.211774	-0.743353	0.046208
C	2.048099	-2.932809	-0.453098
C	-4.041801	0.808164	-1.772107
C	0.877348	-3.657766	-0.616938
C	-5.267703	0.984697	0.866071
C	2.201318	2.590993	-1.686917
C	0.871268	2.061190	-2.102823
C	-0.190549	2.823414	-2.321283
H	5.923773	0.323932	0.481159
H	6.093104	1.704145	1.559458
H	5.629886	0.136452	2.216379
H	4.103948	2.876000	2.516477
H	2.485241	2.187042	2.335024
H	3.694338	1.361788	3.323646
H	0.717056	-0.001614	0.568982
H	-3.820053	-0.319151	2.705611
H	-1.260198	-3.618375	-0.530008
H	-3.656563	0.325202	-2.661841
H	-5.119636	0.695096	-1.772541
H	-3.783327	1.864825	-1.815977
H	0.926266	-4.689522	-0.934360
H	2.954622	2.398849	-2.455848
H	2.169668	3.669311	-1.512564
H	0.802021	0.988962	-2.256968
H	-1.121539	2.393848	-2.664324
H	-0.165476	3.897985	-2.186136

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	1.719661
F2	C29	1.326271
F3	C29	1.333745
F4	C29	1.336368
O5	C25	1.331361
O5	C13	1.434102
O6	C23	1.329134
O6	C30	1.431438
O7	C16	1.204724
O8	C21	1.203263
O9	C23	1.196382
O10	C25	1.197406
N11	C21	1.399004
N11	C14	1.428343
N11	C16	1.383624
N12	C27	1.462836
N12	C15	1.375047
N12	C16	1.391811
C13	C17	1.521233
C13	C23	1.532038
C13	C18	1.527220
C14	C20	1.379553
C14	C24	1.382329
C15	C29	1.513645
C15	C22	1.339732
C17	H33	1.086101
C17	H35	1.090231
C17	H34	1.088477
C18	H38	1.089992
C18	H37	1.089603
C18	H36	1.089092
C19	C25	1.488563
C19	C26	1.391954
C19	C20	1.389925
C20	H39	1.081236
C21	C22	1.449525
C22	H40	1.077491
C24	H41	1.081567
C24	C28	1.383300
C26	C28	1.386746
C27	H43	1.083749
C27	H44	1.088699
C27	H42	1.083184
C28	H45	1.080588
C30	H46	1.093454
C30	H47	1.092781
C30	C31	1.490873
C31	H48	1.085462
C31	C32	1.325204
C32	H49	1.081178
C32	H50	1.083326

Total SCF energy

	Value	Units
Total Energy	-2093.78440949	Eh
Nuclear Repulsion	3623.00365693	Eh
Electronic Energy	-5716.78806642	Eh
One Electron Energy	-10082.51871523	Eh
Two Electron Energy	4365.73064881	Eh
Potential Energy	-4180.69492765	Eh
Kinetic Energy	2086.91051816	Eh
Virial Ratio	2.00329381
Dispersion correction	-0.030350781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.49567	-28.56386	-2.06819
y	18.01772	-17.46445	0.55327
z	-4.91147	4.95396	0.04249
μ [Debye]			5.44285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78440949	Eh
Final Single Point Energy	-2093.81476027
Nuclear Repulsion	3623.00365693	Eh
Dispersion correction	-0.030350781	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License