butafenacil_CONF384_gas

Title:	butafenacil_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365058
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_CONF384_gas
Cl	3.160739	-1.920234	-1.677550
F	-6.981251	1.093775	-0.045635
F	-7.258372	-0.987396	0.396306
F	-6.643550	0.385640	1.946430
O	3.359752	-0.372871	0.729556
O	4.510502	1.552591	-0.653986
O	-2.340686	-2.095104	1.463026
O	-2.586815	0.725590	-2.075399
O	5.257613	2.570031	1.199705
O	1.986764	1.386919	0.868630
N	-2.465797	-0.702142	-0.312919
N	-4.348389	-1.110655	1.045984
C	4.448637	0.314546	1.360386
C	-1.100286	-0.989522	-0.615714
C	-5.048898	-0.191375	0.301623
C	-3.001827	-1.353758	0.784504
C	5.651590	-0.604957	1.160313
C	4.178206	0.539286	2.840168
C	1.245685	-0.557042	-0.257461
C	-0.093824	-0.281493	0.003353
C	-3.133826	0.210858	-1.135157
C	-4.506101	0.456892	-0.738332
C	4.760687	1.631545	0.647315
C	-0.790540	-1.970740	-1.540024
C	2.231015	0.271604	0.494321
C	1.549676	-1.543417	-1.197064
C	-4.909346	-1.834057	2.187436
C	0.531365	-2.237841	-1.836502
C	-6.496341	0.078972	0.657053
C	4.864094	2.681193	-1.461595
C	6.300718	2.613902	-1.864965
C	7.206290	3.510513	-1.503164
H	5.484024	-1.556310	1.665277
H	5.830740	-0.804182	0.104669
H	6.544770	-0.147754	1.583714
H	3.920629	-0.409422	3.311786
H	5.071250	0.925174	3.327578
H	3.372064	1.247874	3.011618
H	-0.338429	0.498532	0.711468
H	-5.060242	1.174357	-1.320714
H	-1.577612	-2.522677	-2.035697
H	-5.918146	-2.171109	1.977129
H	-4.296158	-2.708531	2.367851
H	-4.904254	-1.222805	3.087707
H	0.780655	-2.988963	-2.572228
H	4.641994	3.613505	-0.940979
H	4.212069	2.611132	-2.332665
H	6.586859	1.776293	-2.493121
H	8.235416	3.438841	-1.827829
H	6.953651	4.345987	-0.863184

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	1.722899
F2	C29	1.326172
F3	C29	1.336346
F4	C29	1.333495
O5	C13	1.433931
O5	C25	1.320883
O6	C30	1.432132
O6	C23	1.327483
O7	C16	1.202952
O8	C21	1.203422
O9	C23	1.197007
O10	C25	1.201538
N11	C21	1.398537
N11	C16	1.384294
N11	C14	1.427898
N12	C27	1.463180
N12	C16	1.393090
N12	C15	1.374722
C13	C17	1.527289
C13	C18	1.520985
C13	C23	1.529814
C14	C24	1.383141
C14	C20	1.377503
C15	C29	1.514764
C15	C22	1.340293
C17	H35	1.089070
C17	H34	1.089114
C17	H33	1.090018
C18	H37	1.088120
C18	H38	1.086902
C18	H36	1.090329
C19	C26	1.395779
C19	C20	1.392205
C19	C25	1.490874
C20	H39	1.081526
C21	C22	1.449531
C22	H40	1.077496
C24	C28	1.380824
C24	H41	1.081577
C26	C28	1.388547
C27	H44	1.088183
C27	H42	1.084210
C27	H43	1.083168
C28	H45	1.080566
C30	H46	1.090676
C30	C31	1.493695
C30	H47	1.090325
C31	H48	1.085378
C31	C32	1.324716
C32	H49	1.081501
C32	H50	1.082321

Total SCF energy

	Value	Units
Total Energy	-2093.78367964	Eh
Nuclear Repulsion	3476.52436853	Eh
Electronic Energy	-5570.30804818	Eh
One Electron Energy	-9790.30113002	Eh
Two Electron Energy	4219.99308184	Eh
Potential Energy	-4180.70560340	Eh
Kinetic Energy	2086.92192376	Eh
Virial Ratio	2.00328798
Dispersion correction	-0.027462117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.59881	-53.39444	-0.79562
y	7.21634	-8.35203	-1.13569
z	6.35412	-6.27867	0.07545
μ [Debye]			3.52981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78367964	Eh
Final Single Point Energy	-2093.81114176
Nuclear Repulsion	3476.52436853	Eh
Dispersion correction	-0.027462117	Eh

Report data

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