butafenacil_CONF103_octanol

Title:	butafenacil_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364973
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_CONF103_octanol
Cl	3.427910	-3.261516	-0.426590
F	-5.817219	2.055345	-0.609775
F	-6.808234	0.165364	-0.429601
F	-5.983373	1.131277	1.315798
O	3.833840	-0.418776	-0.022357
O	3.578870	2.104744	-0.713151
O	-2.551183	-2.331658	1.303750
O	-1.476293	0.463349	-2.094066
O	4.897046	2.783821	0.964129
O	2.466053	0.473975	1.499660
N	-2.011771	-0.940603	-0.395027
N	-4.161535	-0.920802	0.555631
C	4.919465	0.461528	0.324438
C	-0.695820	-1.492304	-0.413339
C	-4.454355	0.188329	-0.197808
C	-2.887700	-1.452731	0.544139
C	5.953154	0.251157	-0.776913
C	5.506484	0.114423	1.682243
C	1.648694	-1.245476	0.090949
C	0.344686	-0.760289	0.120896
C	-2.293893	0.097637	-1.276702
C	-3.593682	0.694954	-1.092838
C	4.449176	1.915712	0.262763
C	-0.462039	-2.737967	-0.968768
C	2.688688	-0.321969	0.621081
C	1.872212	-2.515565	-0.443286
C	-5.106478	-1.578849	1.461953
C	0.820779	-3.255544	-0.964193
C	-5.780786	0.887512	0.020878
C	3.052054	3.429238	-0.908001
C	2.041341	3.780482	0.132258
C	2.112175	4.876653	0.874661
H	6.326622	-0.772864	-0.746725
H	5.538185	0.439116	-1.766976
H	6.799174	0.920975	-0.627226
H	6.433374	0.664574	1.837469
H	4.840303	0.340529	2.511915
H	5.748910	-0.948095	1.711663
H	0.147782	0.211652	0.554383
H	-3.823738	1.566298	-1.685187
H	-1.271949	-3.313248	-1.397501
H	-4.894161	-2.642410	1.475549
H	-5.021913	-1.191835	2.475243
H	-6.123683	-1.470182	1.107625
H	1.002712	-4.240692	-1.370928
H	2.587308	3.384866	-1.893250
H	3.861016	4.161106	-0.947795
H	1.197986	3.104492	0.234888
H	1.338369	5.124668	1.589750
H	2.942800	5.568743	0.796336

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	1.725375
F2	C29	1.327737
F3	C29	1.334196
F4	C29	1.333147
O5	C13	1.440064
O5	C25	1.317102
O6	C30	1.438675
O6	C23	1.321202
O7	C16	1.209448
O8	C21	1.212559
O9	C23	1.202545
O10	C25	1.206231
N11	C16	1.382592
N11	C14	1.427038
N11	C21	1.391002
N12	C15	1.372438
N12	C16	1.380484
N12	C27	1.465388
C13	C18	1.519443
C13	C17	1.525039
C13	C23	1.529584
C14	C24	1.383774
C14	C20	1.379821
C15	C29	1.515289
C15	C22	1.341084
C17	H34	1.089841
C17	H33	1.090417
C17	H35	1.089409
C18	H38	1.090220
C18	H37	1.087785
C18	H36	1.088984
C19	C25	1.488453
C19	C26	1.395884
C19	C20	1.391668
C20	H39	1.082290
C21	C22	1.442236
C22	H40	1.078445
C24	C28	1.383304
C24	H41	1.081996
C26	C28	1.387236
C27	H43	1.087974
C27	H44	1.082619
C27	H42	1.084631
C28	H45	1.081226
C30	C31	1.492331
C30	H46	1.090263
C30	H47	1.091620
C31	C32	1.325809
C31	H48	1.085699
C32	H49	1.082423
C32	H50	1.084002

Solvation input


CPCM Dielectric	-0.04703451Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81477715	Eh
Nuclear Repulsion	3534.67161639	Eh
Electronic Energy	-5628.48639354	Eh
One Electron Energy	-9906.95365787	Eh
Two Electron Energy	4278.46726433	Eh
Potential Energy	-4180.65081771	Eh
Kinetic Energy	2086.83604056	Eh
Virial Ratio	2.00334417
Dispersion correction	-0.028043388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.60366	-40.60096	-1.99730
y	11.58830	-12.42531	-0.83700
z	3.94110	-4.86836	-0.92726
μ [Debye]			5.98785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81477715	Eh
Final Single Point Energy	-2093.84282054
CPCM Dielectric	-0.04703451	Eh
Nuclear Repulsion	3534.67161639	Eh
Dispersion correction	-0.028043388	Eh

Report data

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