butafenacil_CONF822_gas

Title:	butafenacil_CONF822_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364982
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_CONF822_gas
Cl	3.407308	-3.730635	0.346318
F	-5.495996	1.813143	-1.828406
F	-6.467639	0.387677	-0.558368
F	-5.497702	2.117650	0.292019
O	3.139348	0.203338	-0.927385
O	2.940531	2.073748	0.894010
O	-2.373676	-1.576913	1.758479
O	-1.190333	-0.300380	-2.433045
O	5.150781	2.441386	0.887800
O	3.939812	-0.747252	0.938761
N	-1.761907	-0.931233	-0.322612
N	-3.837788	-0.277790	0.599430
C	4.154825	1.216316	-0.936988
C	-0.514165	-1.609575	-0.164026
C	-4.106911	0.412233	-0.558504
C	-2.637186	-0.971636	0.752922
C	3.712765	2.200665	-2.017666
C	5.522656	0.640208	-1.267851
C	1.884676	-1.509503	0.005918
C	0.657887	-0.878575	-0.157856
C	-1.994812	-0.275291	-1.537922
C	-3.259016	0.430245	-1.595353
C	4.172005	1.956057	0.402492
C	-0.472189	-2.987504	-0.037592
C	3.113166	-0.670392	0.075624
C	1.917019	-2.891384	0.161554
C	-4.776364	-0.356477	1.719419
C	0.742424	-3.627417	0.124919
C	-5.405753	1.188281	-0.661402
C	2.775030	2.713325	2.148482
C	1.359054	3.149915	2.306701
C	0.410808	3.115217	1.382079
H	4.410226	3.035594	-2.072272
H	3.700383	1.706791	-2.989220
H	2.716079	2.595038	-1.823492
H	6.243067	1.445534	-1.397617
H	5.897054	-0.020023	-0.490465
H	5.466176	0.085940	-2.204883
H	0.625377	0.196816	-0.262460
H	-3.471328	0.970141	-2.503082
H	-1.383211	-3.569146	-0.059707
H	-4.986969	0.627646	2.128036
H	-5.703165	-0.839111	1.421246
H	-4.317175	-0.953328	2.497009
H	0.780679	-4.702726	0.224808
H	3.443320	3.574901	2.238381
H	3.050124	2.016148	2.946720
H	1.128811	3.541820	3.291999
H	-0.585985	3.471150	1.601109
H	0.583729	2.742256	0.381949

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	1.720303
F2	C29	1.326836
F3	C29	1.333861
F4	C29	1.334613
O5	C13	1.434368
O5	C25	1.330457
O6	C30	1.417797
O6	C23	1.331153
O7	C16	1.202889
O8	C21	1.203770
O9	C23	1.195437
O10	C25	1.197605
N11	C21	1.400530
N11	C14	1.429041
N11	C16	1.387270
N12	C16	1.395144
N12	C27	1.463384
N12	C15	1.374544
C13	C18	1.520636
C13	C23	1.530267
C13	C17	1.527162
C14	C20	1.381342
C14	C24	1.384354
C15	C22	1.339517
C15	C29	1.516519
C17	H34	1.089946
C17	H35	1.089319
C17	H33	1.089284
C18	H36	1.088293
C18	H37	1.086466
C18	H38	1.090152
C19	C25	1.489347
C19	C26	1.390994
C19	C20	1.389210
C20	H39	1.080955
C21	C22	1.448893
C22	H40	1.077282
C24	C28	1.382456
C24	H41	1.081091
C26	C28	1.386636
C27	H44	1.082466
C27	H43	1.086648
C27	H42	1.086195
C28	H45	1.080616
C30	H46	1.094078
C30	H47	1.094950
C30	C31	1.490179
C31	H48	1.085087
C31	C32	1.324877
C32	H49	1.080860
C32	H50	1.081324

Total SCF energy

	Value	Units
Total Energy	-2093.78344477	Eh
Nuclear Repulsion	3580.47377529	Eh
Electronic Energy	-5674.25722006	Eh
One Electron Energy	-9997.63869198	Eh
Two Electron Energy	4323.38147191	Eh
Potential Energy	-4180.68206547	Eh
Kinetic Energy	2086.89862070	Eh
Virial Ratio	2.00329907
Dispersion correction	-0.028514138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.22239	-30.32943	-2.10704
y	16.04308	-15.55826	0.48482
z	4.26962	-4.31491	-0.04529
μ [Debye]			5.49683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78344477	Eh
Final Single Point Energy	-2093.81195891
Nuclear Repulsion	3580.47377529	Eh
Dispersion correction	-0.028514138	Eh

Report data

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