butafenacil_CONF165_gas

Title:	butafenacil_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365107
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_CONF165_gas
Cl	3.409895	-3.691090	0.622860
F	-6.147490	1.072248	0.157287
F	-5.065481	2.532698	-1.011810
F	-5.953402	0.832830	-1.965587
O	3.094745	0.169996	-1.103585
O	2.778244	1.964047	0.746935
O	-1.528082	0.062478	1.755795
O	-2.015205	-1.991534	-2.256992
O	4.934751	2.565572	0.694773
O	4.019362	-0.727607	0.731142
N	-1.737301	-0.925335	-0.269255
N	-3.306576	0.668113	0.477569
C	4.026116	1.262585	-1.125940
C	-0.494846	-1.596827	-0.058107
C	-4.035289	0.444322	-0.666596
C	-2.147226	-0.059530	0.730362
C	3.485853	2.217611	-2.187853
C	5.431373	0.805954	-1.483988
C	1.910155	-1.516989	-0.021072
C	0.683540	-0.905356	-0.251719
C	-2.428631	-1.194643	-1.455584
C	-3.653246	-0.434022	-1.603366
C	3.998988	1.988151	0.223459
C	-0.469086	-2.923800	0.328964
C	3.138968	-0.680011	-0.079754
C	1.929953	-2.853630	0.371203
C	-3.711748	1.594684	1.535318
C	0.744577	-3.555875	0.528930
C	-5.314092	1.227772	-0.872628
C	2.604529	2.491983	2.065700
C	1.212120	2.164667	2.483465
C	0.354627	3.062028	2.947031
H	2.468236	2.536689	-1.965222
H	4.118508	3.102039	-2.249231
H	3.488498	1.732865	-3.164121
H	5.406599	0.254575	-2.424158
H	6.077537	1.671103	-1.619135
H	5.873401	0.174847	-0.718117
H	0.653458	0.132011	-0.555185
H	-4.228559	-0.604443	-2.498264
H	-1.391345	-3.469712	0.473122
H	-4.115753	2.509663	1.118956
H	-4.440499	1.140422	2.203913
H	-2.833101	1.853484	2.113030
H	0.774319	-4.597191	0.816068
H	2.786127	3.569343	2.074621
H	3.331887	2.025232	2.736208
H	0.918798	1.121745	2.423126
H	-0.630971	2.770162	3.281968
H	0.605176	4.113065	3.024044

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	1.718982
F2	C29	1.333966
F3	C29	1.335669
F4	C29	1.326369
O5	C13	1.435863
O5	C25	1.331427
O6	C30	1.431096
O6	C23	1.328467
O7	C16	1.204051
O8	C21	1.203416
O9	C23	1.196330
O10	C25	1.197878
N11	C21	1.399229
N11	C16	1.384518
N11	C14	1.427998
N12	C15	1.374852
N12	C27	1.463397
N12	C16	1.391927
C13	C18	1.520348
C13	C23	1.532338
C13	C17	1.526964
C14	C20	1.379932
C14	C24	1.382514
C15	C29	1.513797
C15	C22	1.339770
C17	H35	1.089993
C17	H33	1.089458
C17	H34	1.089143
C18	H37	1.088244
C18	H36	1.090207
C18	H38	1.086390
C19	C26	1.393155
C19	C25	1.487937
C19	C20	1.389920
C20	H39	1.081262
C21	C22	1.449160
C22	H40	1.077437
C24	C28	1.382926
C24	H41	1.081371
C26	C28	1.386774
C27	H44	1.082935
C27	H43	1.088325
C27	H42	1.083404
C28	H45	1.080589
C30	C31	1.490123
C30	H46	1.092594
C30	H47	1.093841
C31	H48	1.085064
C31	C32	1.324932
C32	H49	1.081098
C32	H50	1.083229

Total SCF energy

	Value	Units
Total Energy	-2093.78473489	Eh
Nuclear Repulsion	3605.17850819	Eh
Electronic Energy	-5698.96324308	Eh
One Electron Energy	-10046.90701651	Eh
Two Electron Energy	4347.94377343	Eh
Potential Energy	-4180.70119024	Eh
Kinetic Energy	2086.91645536	Eh
Virial Ratio	2.00329111
Dispersion correction	-0.029598836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.86738	-30.86578	-1.99840
y	19.09370	-18.25217	0.84153
z	6.47590	-6.54433	-0.06843
μ [Debye]			5.51427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78473489	Eh
Final Single Point Energy	-2093.81433372
Nuclear Repulsion	3605.17850819	Eh
Dispersion correction	-0.029598836	Eh

Report data

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