butafenacil_CONF266_gas

Title:	butafenacil_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365077
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_CONF266_gas
Cl	3.249158	-1.981941	-1.679113
F	-7.166398	0.235914	-0.639057
F	-7.063103	-1.289531	0.861763
F	-6.665803	0.770254	1.376489
O	3.423053	-0.298283	0.608582
O	4.469452	1.902499	-0.476451
O	-2.166971	-1.730413	1.619666
O	-2.694754	0.084287	-2.506108
O	4.945774	2.737780	1.549502
O	1.931855	1.342576	0.874112
N	-2.415895	-0.807316	-0.432269
N	-4.217618	-0.907054	1.088084
C	4.439558	0.395984	1.345836
C	-1.041674	-1.077592	-0.709751
C	-5.028514	-0.366667	0.119184
C	-2.881063	-1.190612	0.816092
C	5.724926	-0.369234	1.040879
C	4.136235	0.374337	2.835693
C	1.294051	-0.591049	-0.332279
C	-0.055247	-0.330327	-0.103860
C	-3.178196	-0.211226	-1.443836
C	-4.570229	-0.017734	-1.090538
C	4.618667	1.830210	0.841224
C	-0.700928	-2.087464	-1.591941
C	2.243502	0.268025	0.433718
C	1.628193	-1.603558	-1.234609
C	-4.687316	-1.290354	2.419764
C	0.629763	-2.337272	-1.861980
C	-6.495496	-0.160709	0.434391
C	4.692936	3.175422	-1.092115
C	6.146416	3.395773	-1.356011
C	6.848196	4.378745	-0.811782
H	5.646646	-1.393609	1.404945
H	5.927005	-0.400062	-0.028833
H	6.569213	0.104519	1.540148
H	3.988626	-0.654720	3.163676
H	4.973949	0.788016	3.393233
H	3.251948	0.954944	3.087030
H	-0.320117	0.469345	0.574086
H	-5.209444	0.408815	-1.845747
H	-1.468008	-2.676706	-2.075649
H	-5.196875	-2.251580	2.401493
H	-3.825596	-1.375520	3.070210
H	-5.344409	-0.533249	2.832575
H	0.901898	-3.110527	-2.565925
H	4.275668	3.977376	-0.481543
H	4.132343	3.130518	-2.026411
H	6.622678	2.703491	-2.043081
H	7.895100	4.522686	-1.041509
H	6.403368	5.071952	-0.109536

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	1.722871
F2	C29	1.326541
F3	C29	1.333815
F4	C29	1.335382
O5	C13	1.434863
O5	C25	1.320084
O6	C23	1.328066
O6	C30	1.431545
O7	C16	1.202931
O8	C21	1.203938
O9	C23	1.196804
O10	C25	1.202385
N11	C21	1.399891
N11	C16	1.386255
N11	C14	1.427771
N12	C27	1.463184
N12	C16	1.393113
N12	C15	1.374168
C13	C17	1.526672
C13	C18	1.520575
C13	C23	1.530920
C14	C24	1.383549
C14	C20	1.377878
C15	C29	1.514533
C15	C22	1.339853
C17	H33	1.089961
C17	H34	1.089068
C17	H35	1.089280
C18	H37	1.088001
C18	H38	1.087308
C18	H36	1.090101
C19	C26	1.396791
C19	C20	1.393110
C19	C25	1.492051
C20	H39	1.081315
C21	C22	1.449143
C22	H40	1.077442
C24	C28	1.380603
C24	H41	1.081476
C26	C28	1.388810
C27	H42	1.088090
C27	H43	1.083003
C27	H44	1.084155
C28	H45	1.080518
C30	C31	1.493586
C30	H47	1.090500
C30	H46	1.090890
C31	C32	1.324732
C31	H48	1.085424
C32	H50	1.082385
C32	H49	1.081435

Total SCF energy

	Value	Units
Total Energy	-2093.78387732	Eh
Nuclear Repulsion	3470.05847561	Eh
Electronic Energy	-5563.84235293	Eh
One Electron Energy	-9777.39106309	Eh
Two Electron Energy	4213.54871016	Eh
Potential Energy	-4180.69466300	Eh
Kinetic Energy	2086.91078568	Eh
Virial Ratio	2.00329343
Dispersion correction	-0.027157956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.21472	-52.91896	-0.70424
y	12.07963	-12.94886	-0.86923
z	9.47900	-9.32150	0.15750
μ [Debye]			2.87159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78387732	Eh
Final Single Point Energy	-2093.81103528
Nuclear Repulsion	3470.05847561	Eh
Dispersion correction	-0.027157956	Eh

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