butafenacil_CONF604_gas

Title:	butafenacil_CONF604_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365018
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_CONF604_gas
Cl	3.357355	-2.847950	-0.019790
F	-6.757358	0.140878	-1.718741
F	-6.968209	0.018305	0.410635
F	-6.200575	1.817622	-0.505354
O	2.267042	1.253270	-0.124628
O	4.605967	0.994565	1.077077
O	-2.133729	-0.202279	1.830574
O	-2.373030	-1.787501	-2.408297
O	5.607664	2.326504	-0.427215
O	3.527878	-0.167715	-1.309480
N	-2.238119	-0.960590	-0.296339
N	-4.072741	0.145665	0.689326
C	3.207803	2.324783	-0.289528
C	-0.883635	-1.402611	-0.203059
C	-4.781023	-0.058986	-0.470897
C	-2.768922	-0.332005	0.817578
C	2.775894	3.382725	0.722644
C	3.163805	2.880519	-1.704457
C	1.468739	-0.915380	-0.377018
C	0.141668	-0.501020	-0.401144
C	-2.908232	-1.208060	-1.499232
C	-4.264618	-0.701258	-1.527157
C	4.623579	1.871479	0.076574
C	-0.601833	-2.731820	0.053233
C	2.546906	0.069661	-0.664791
C	1.744761	-2.257902	-0.122754
C	-4.636974	0.783774	1.878739
C	0.712266	-3.156561	0.102343
C	-6.191782	0.483592	-0.568556
C	5.840778	0.425579	1.483339
C	6.501206	1.175236	2.591827
C	6.014550	2.223682	3.237402
H	1.785024	3.762440	0.471991
H	2.740475	2.979007	1.734033
H	3.471492	4.220971	0.706007
H	3.779063	3.775184	-1.774971
H	3.527415	2.168886	-2.441623
H	2.139529	3.157188	-1.956439
H	-0.092492	0.536415	-0.595938
H	-4.823548	-0.855507	-2.435058
H	-1.404300	-3.438861	0.213926
H	-5.157232	1.700366	1.622547
H	-5.311052	0.112237	2.406834
H	-3.820576	1.037066	2.543624
H	0.941823	-4.191501	0.311957
H	6.521588	0.337530	0.633053
H	5.600108	-0.588753	1.810837
H	7.471219	0.777737	2.873673
H	6.573936	2.691277	4.034889
H	5.050892	2.657550	3.007234

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	1.720238
F2	C29	1.326746
F3	C29	1.333471
F4	C29	1.335555
O5	C25	1.330801
O5	C13	1.435397
O6	C30	1.418997
O6	C23	1.330524
O7	C16	1.202689
O8	C21	1.203575
O9	C23	1.195523
O10	C25	1.197613
N11	C16	1.384804
N11	C14	1.427834
N11	C21	1.399016
N12	C16	1.394475
N12	C27	1.462958
N12	C15	1.374650
C13	C18	1.520790
C13	C17	1.526525
C13	C23	1.530992
C14	C24	1.382713
C14	C20	1.379620
C15	C29	1.514651
C15	C22	1.339729
C17	H33	1.090337
C17	H35	1.089399
C17	H34	1.089564
C18	H38	1.090496
C18	H36	1.088090
C18	H37	1.087220
C19	C26	1.393988
C19	C20	1.390465
C19	C25	1.488477
C20	H39	1.081225
C21	C22	1.448244
C22	H40	1.077256
C24	C28	1.381909
C24	H41	1.081519
C26	C28	1.387192
C27	H44	1.082929
C27	H42	1.084640
C27	H43	1.088222
C28	H45	1.080618
C30	H46	1.092813
C30	C31	1.492279
C30	H47	1.092724
C31	C32	1.323949
C31	H48	1.085527
C32	H49	1.080529
C32	H50	1.081599

Total SCF energy

	Value	Units
Total Energy	-2093.78301784	Eh
Nuclear Repulsion	3503.28570657	Eh
Electronic Energy	-5597.06872441	Eh
One Electron Energy	-9843.35418460	Eh
Two Electron Energy	4246.28546019	Eh
Potential Energy	-4180.69565002	Eh
Kinetic Energy	2086.91263218	Eh
Virial Ratio	2.00329213
Dispersion correction	-0.027701901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.13221	-42.97451	-1.84230
y	21.21717	-20.76141	0.45576
z	14.05525	-12.78253	1.27273
μ [Debye]			5.80824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78301784	Eh
Final Single Point Energy	-2093.81071974
Nuclear Repulsion	3503.28570657	Eh
Dispersion correction	-0.027701901	Eh

Report data

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