butafenacil_CONF186_gas

Title:	butafenacil_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365100
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_CONF186_gas
Cl	3.388273	-1.794173	-1.756091
F	-6.920504	0.787401	-0.430911
F	-6.965648	-0.921917	0.860840
F	-6.337690	0.998026	1.621336
O	3.555086	-0.419767	0.738684
O	4.692440	1.811111	-0.160981
O	-2.080113	-1.861709	1.467110
O	-2.498523	0.477131	-2.394614
O	5.197178	2.468682	1.917185
O	2.122648	1.249305	1.127015
N	-2.265711	-0.651300	-0.434291
N	-4.077042	-0.850015	1.065372
C	4.587640	0.171816	1.539863
C	-0.896020	-0.926665	-0.728245
C	-4.846782	-0.122594	0.189086
C	-2.759120	-1.174218	0.750597
C	5.846359	-0.620659	1.194203
C	4.263134	0.054827	3.020722
C	1.443751	-0.534954	-0.273667
C	0.097602	-0.274002	-0.030782
C	-2.995498	0.094106	-1.367234
C	-4.368533	0.340297	-0.973989
C	4.829735	1.630213	1.145540
C	-0.564805	-1.836672	-1.715966
C	2.403382	0.210110	0.592005
C	1.767953	-1.442805	-1.283750
C	-4.580023	-1.398291	2.325240
C	0.764331	-2.080305	-2.000574
C	-6.282430	0.184764	0.564518
C	4.875759	3.127280	-0.660793
C	4.631930	3.144189	-2.130324
C	4.278132	2.117432	-2.888760
H	6.699441	-0.224154	1.743449
H	5.719851	-1.666201	1.474851
H	6.067924	-0.575868	0.128721
H	5.108623	0.395039	3.615177
H	3.398143	0.649573	3.303970
H	4.072909	-0.988697	3.271963
H	-0.160544	0.449519	0.730415
H	-4.974177	0.913259	-1.656401
H	-1.337550	-2.350319	-2.271201
H	-5.174288	-2.294426	2.159565
H	-3.729407	-1.664202	2.940398
H	-5.166004	-0.662371	2.864537
H	1.030759	-2.771612	-2.787116
H	5.889733	3.478150	-0.442116
H	4.190793	3.817071	-0.157306
H	4.765052	4.122259	-2.581514
H	4.120641	2.248430	-3.950132
H	4.127402	1.121787	-2.495474

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	1.723950
F2	C29	1.327098
F3	C29	1.333918
F4	C29	1.334658
O5	C13	1.434582
O5	C25	1.320864
O6	C23	1.326111
O6	C30	1.419760
O7	C16	1.202949
O8	C21	1.203828
O9	C23	1.197281
O10	C25	1.202071
N11	C21	1.399501
N11	C16	1.385949
N11	C14	1.427686
N12	C27	1.463169
N12	C16	1.393237
N12	C15	1.374597
C13	C18	1.520505
C13	C17	1.527046
C13	C23	1.530040
C14	C24	1.383260
C14	C20	1.378299
C15	C29	1.515422
C15	C22	1.340050
C17	H34	1.089920
C17	H35	1.089197
C17	H33	1.089328
C18	H36	1.088105
C18	H37	1.087273
C18	H38	1.090069
C19	C26	1.396269
C19	C20	1.392554
C19	C25	1.491777
C20	H39	1.081454
C21	C22	1.449302
C22	H40	1.077393
C24	C28	1.380928
C24	H41	1.081320
C26	C28	1.388344
C27	H44	1.084340
C27	H42	1.087960
C27	H43	1.082901
C28	H45	1.080527
C30	H46	1.095022
C30	C31	1.489718
C30	H47	1.094755
C31	H48	1.085318
C31	C32	1.324624
C32	H50	1.081065
C32	H49	1.080960

Total SCF energy

	Value	Units
Total Energy	-2093.78523174	Eh
Nuclear Repulsion	3514.67169713	Eh
Electronic Energy	-5608.45692886	Eh
One Electron Energy	-9866.34430654	Eh
Two Electron Energy	4257.88737767	Eh
Potential Energy	-4180.68430886	Eh
Kinetic Energy	2086.89907712	Eh
Virial Ratio	2.00329971
Dispersion correction	-0.028243464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.61102	-47.51389	-0.90287
y	5.31391	-6.26118	-0.94727
z	5.97911	-5.88740	0.09171
μ [Debye]			3.33443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78523174	Eh
Final Single Point Energy	-2093.8134752
Nuclear Repulsion	3514.67169713	Eh
Dispersion correction	-0.028243464	Eh

Report data

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