butafenacil_CONF38_gas

Title:	butafenacil_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365060
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_CONF38_gas
Cl	3.349642	-1.851037	-1.675484
F	-6.960865	0.767995	-0.402070
F	-7.030238	-1.046917	0.728726
F	-6.436774	0.800139	1.677678
O	3.484905	-0.397220	0.803740
O	4.794440	1.478405	-0.517793
O	-2.153014	-1.988099	1.431955
O	-2.468036	0.645684	-2.242325
O	5.594896	2.404879	1.360533
O	2.123860	1.369899	0.949165
N	-2.303859	-0.664554	-0.393958
N	-4.149946	-0.971025	1.040944
C	4.558169	0.247484	1.500907
C	-0.934092	-0.942186	-0.685584
C	-4.898149	-0.182209	0.199351
C	-2.820999	-1.263123	0.742515
C	5.717798	-0.743092	1.398112
C	4.211546	0.510524	2.959270
C	1.404258	-0.530540	-0.259693
C	0.060216	-0.257838	-0.021637
C	-3.001445	0.168590	-1.274862
C	-4.388024	0.376760	-0.906611
C	5.007187	1.530354	0.793908
C	-0.605505	-1.891777	-1.636087
C	2.372601	0.264041	0.547173
C	1.727921	-1.484932	-1.225174
C	-4.684059	-1.617649	2.239612
C	0.722468	-2.151509	-1.912560
C	-6.346451	0.084314	0.554116
C	5.392996	2.483572	-1.328068
C	4.598102	3.738508	-1.472161
C	3.394520	3.991146	-0.983730
H	5.459003	-1.672881	1.904898
H	5.955080	-0.975170	0.360495
H	6.605186	-0.331499	1.876395
H	3.442452	1.268637	3.076925
H	3.870524	-0.414260	3.425349
H	5.097464	0.847564	3.493392
H	-0.198190	0.498813	0.706612
H	-4.977225	1.000580	-1.558205
H	-1.381825	-2.425763	-2.167039
H	-5.251240	-2.511893	1.988406
H	-3.849584	-1.909470	2.865200
H	-5.305563	-0.935642	2.808583
H	0.986326	-2.876956	-2.668626
H	5.517073	2.015879	-2.307577
H	6.392725	2.723693	-0.954759
H	5.103992	4.494346	-2.065584
H	2.922290	4.945929	-1.168255
H	2.836492	3.284722	-0.386877

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	1.722438
F2	C29	1.326354
F3	C29	1.333318
F4	C29	1.335273
O5	C13	1.433032
O5	C25	1.319209
O6	C23	1.329857
O6	C30	1.423087
O7	C16	1.202964
O8	C21	1.203382
O9	C23	1.196353
O10	C25	1.202660
N11	C21	1.398838
N11	C16	1.384662
N11	C14	1.427721
N12	C16	1.393012
N12	C27	1.462944
N12	C15	1.374888
C13	C17	1.528577
C13	C18	1.521894
C13	C23	1.532064
C14	C24	1.383166
C14	C20	1.377609
C15	C29	1.514751
C15	C22	1.340084
C17	H35	1.088862
C17	H34	1.089409
C17	H33	1.090098
C18	H38	1.087995
C18	H36	1.086317
C18	H37	1.090299
C19	C26	1.395627
C19	C20	1.391936
C19	C25	1.489993
C20	H39	1.081499
C21	C22	1.449671
C22	H40	1.077443
C24	C28	1.381090
C24	H41	1.081538
C26	C28	1.388438
C27	H44	1.084034
C27	H42	1.088334
C27	H43	1.082990
C28	H45	1.080523
C30	H46	1.092506
C30	C31	1.492476
C30	H47	1.093835
C31	C32	1.323254
C31	H48	1.085986
C32	H50	1.080122
C32	H49	1.081046

Total SCF energy

	Value	Units
Total Energy	-2093.78310903	Eh
Nuclear Repulsion	3510.59277357	Eh
Electronic Energy	-5604.37588260	Eh
One Electron Energy	-9858.30892094	Eh
Two Electron Energy	4253.93303833	Eh
Potential Energy	-4180.69156289	Eh
Kinetic Energy	2086.90845386	Eh
Virial Ratio	2.00329418
Dispersion correction	-0.028243801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.90349	-46.77202	-0.86853
y	8.29385	-9.50113	-1.20728
z	8.63767	-8.50788	0.12980
μ [Debye]			3.79463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78310903	Eh
Final Single Point Energy	-2093.81135283
Nuclear Repulsion	3510.59277357	Eh
Dispersion correction	-0.028243801	Eh

Report data

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