butafenacil_CONF12_gas

Title:	butafenacil_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365120
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_CONF12_gas
Cl	3.464382	-3.286332	-0.462062
F	-6.678777	0.131075	-0.426755
F	-5.937857	1.377663	1.175946
F	-5.819749	2.048863	-0.855112
O	3.982470	-0.499061	0.131523
O	3.685901	1.963685	-0.726195
O	-2.441944	-2.179768	1.308830
O	-1.359561	0.612635	-2.097616
O	4.830828	2.783416	1.020469
O	2.535249	0.472579	1.526270
N	-1.904782	-0.807134	-0.407254
N	-4.035932	-0.721595	0.600948
C	5.017812	0.436938	0.473911
C	-0.600842	-1.388478	-0.438422
C	-4.346478	0.338554	-0.215288
C	-2.769002	-1.299165	0.557965
C	6.104616	0.209544	-0.572847
C	5.557090	0.189142	1.873520
C	1.745660	-1.228641	0.094065
C	0.457927	-0.700699	0.111999
C	-2.175027	0.240133	-1.292934
C	-3.493121	0.818835	-1.130124
C	4.489709	1.869730	0.326102
C	-0.400804	-2.632656	-1.008584
C	2.790746	-0.343816	0.681255
C	1.936141	-2.491862	-0.464192
C	-4.939895	-1.256217	1.619790
C	0.864457	-3.187071	-1.008087
C	-5.709894	0.980643	-0.076743
C	2.993862	3.196747	-0.954610
C	1.770960	3.291767	-0.100634
C	0.542307	3.181020	-0.586954
H	6.502344	-0.801446	-0.484501
H	5.723066	0.340579	-1.584260
H	6.924489	0.909885	-0.417485
H	6.417918	0.829126	2.057461
H	4.820976	0.393336	2.646465
H	5.883297	-0.847455	1.960373
H	0.301548	0.272964	0.555993
H	-3.746042	1.645928	-1.772653
H	-1.228503	-3.177158	-1.442369
H	-4.592823	-2.245100	1.892837
H	-4.940770	-0.636965	2.514581
H	-5.949036	-1.349959	1.235276
H	1.025884	-4.168931	-1.429513
H	2.724807	3.176965	-2.009988
H	3.663274	4.041803	-0.781697
H	1.927864	3.452590	0.959817
H	-0.326207	3.265730	0.052578
H	0.349705	3.001360	-1.637237

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	1.722413
F2	C29	1.335293
F3	C29	1.333725
F4	C29	1.326281
O5	C13	1.437100
O5	C25	1.321557
O6	C30	1.432317
O6	C23	1.327503
O7	C16	1.202592
O8	C21	1.204681
O9	C23	1.197218
O10	C25	1.202427
N11	C14	1.428003
N11	C16	1.385864
N11	C21	1.397938
N12	C27	1.463219
N12	C16	1.393035
N12	C15	1.373534
C13	C23	1.534156
C13	C18	1.520240
C13	C17	1.525960
C14	C20	1.377314
C14	C24	1.383141
C15	C29	1.513399
C15	C22	1.340079
C17	H34	1.088902
C17	H33	1.089997
C17	H35	1.089407
C18	H37	1.086740
C18	H38	1.090178
C18	H36	1.088319
C19	C25	1.489937
C19	C26	1.394152
C19	C20	1.391869
C20	H39	1.081483
C21	C22	1.448715
C22	H40	1.077449
C24	C28	1.381398
C24	H41	1.081544
C26	C28	1.388396
C27	H42	1.083007
C27	H43	1.088175
C27	H44	1.083976
C28	H45	1.080605
C30	C31	1.494588
C30	H47	1.091848
C30	H46	1.089314
C31	H48	1.083992
C31	C32	1.326032
C32	H49	1.081893
C32	H50	1.082805

Total SCF energy

	Value	Units
Total Energy	-2093.78424517	Eh
Nuclear Repulsion	3583.51354749	Eh
Electronic Energy	-5677.29779265	Eh
One Electron Energy	-10004.17084075	Eh
Two Electron Energy	4326.87304810	Eh
Potential Energy	-4180.70783254	Eh
Kinetic Energy	2086.92358737	Eh
Virial Ratio	2.00328745
Dispersion correction	-0.029783602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.12229	-37.47049	-1.34820
y	8.99958	-9.60650	-0.60692
z	3.45339	-3.95940	-0.50601
μ [Debye]			3.97207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78424517	Eh
Final Single Point Energy	-2093.81402877
Nuclear Repulsion	3583.51354749	Eh
Dispersion correction	-0.029783602	Eh

Report data

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