butafenacil_CONF822_octanol

Title:	butafenacil_CONF822_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364783
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_octanol
Cl	3.404796	-3.690092	0.317580
F	-5.529038	1.767977	-1.860606
F	-6.502435	0.376215	-0.558561
F	-5.507589	2.108314	0.253837
O	3.140616	0.230469	-0.916388
O	2.984286	2.135900	0.885587
O	-2.284145	-1.402376	1.807576
O	-1.283736	-0.459524	-2.505575
O	5.207927	2.364919	0.940257
O	3.899853	-0.710049	0.967655
N	-1.783734	-0.926457	-0.341833
N	-3.834274	-0.253833	0.600338
C	4.181127	1.229151	-0.928024
C	-0.530540	-1.594038	-0.182049
C	-4.134732	0.379388	-0.580967
C	-2.616967	-0.890765	0.763464
C	3.756508	2.226616	-2.000129
C	5.529386	0.619606	-1.267643
C	1.863620	-1.476319	-0.000626
C	0.633816	-0.849040	-0.162738
C	-2.061721	-0.358969	-1.581171
C	-3.316201	0.350082	-1.642662
C	4.206466	1.952747	0.419256
C	-0.482311	-2.973201	-0.070485
C	3.087945	-0.634630	0.083588
C	1.902956	-2.860599	0.138236
C	-4.762433	-0.303118	1.733699
C	0.737047	-3.607889	0.089561
C	-5.431771	1.161641	-0.682927
C	2.819302	2.791967	2.139416
C	1.379489	3.112295	2.343499
C	0.394878	2.955186	1.468732
H	4.454269	3.063176	-2.029179
H	3.766996	1.748711	-2.979919
H	2.757011	2.621258	-1.819476
H	6.265031	1.407371	-1.417686
H	5.905570	-0.048849	-0.497243
H	5.451805	0.063369	-2.201218
H	0.584278	0.228948	-0.247263
H	-3.552471	0.849336	-2.568685
H	-1.389695	-3.560973	-0.109539
H	-4.916453	0.682503	2.164076
H	-5.711026	-0.740103	1.436288
H	-4.337704	-0.936636	2.501366
H	0.777701	-4.684846	0.173687
H	3.412349	3.711212	2.177694
H	3.180937	2.142471	2.943229
H	1.165808	3.527875	3.323049
H	-0.617280	3.238893	1.728464
H	0.540529	2.557566	0.472737

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	1.725035
F2	C29	1.328169
F3	C29	1.333672
F4	C29	1.333966
O5	C13	1.442277
O5	C25	1.323300
O6	C23	1.320884
O6	C30	1.424686
O7	C16	1.209416
O8	C21	1.212392
O9	C23	1.201770
O10	C25	1.202687
N11	C21	1.391143
N11	C14	1.428877
N11	C16	1.384642
N12	C15	1.373581
N12	C16	1.383520
N12	C27	1.465747
C13	C18	1.518120
C13	C17	1.524679
C13	C23	1.529509
C14	C24	1.384508
C14	C20	1.382433
C15	C22	1.340913
C15	C29	1.518099
C17	H34	1.090180
C17	H33	1.089746
C17	H35	1.089666
C18	H36	1.088237
C18	H37	1.087135
C18	H38	1.089486
C19	C25	1.488121
C19	C26	1.391783
C19	C20	1.390028
C20	H39	1.082431
C21	C22	1.442309
C22	H40	1.078238
C24	C28	1.383936
C24	H41	1.081826
C26	C28	1.385697
C27	H44	1.082152
C27	H43	1.085927
C27	H42	1.086460
C28	H45	1.081002
C30	H46	1.094615
C30	H47	1.094870
C30	C31	1.489067
C31	H48	1.085304
C31	C32	1.326408
C32	H49	1.082781
C32	H50	1.082276

Solvation input


CPCM Dielectric	-0.04729290Eh
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	-2093.81501866	Eh
Nuclear Repulsion	3579.91277543	Eh
Electronic Energy	-5673.72779409	Eh
One Electron Energy	-9996.70070281	Eh
Two Electron Energy	4322.97290872	Eh
Potential Energy	-4180.62722284	Eh
Kinetic Energy	2086.81220418	Eh
Virial Ratio	2.00335575
Dispersion correction	-0.028668715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.48312	-31.71470	-3.23158
y	15.96208	-15.15256	0.80952
z	4.55159	-4.77870	-0.22711
μ [Debye]			8.48749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81501866	Eh
Final Single Point Energy	-2093.84368738
CPCM Dielectric	-0.0472929	Eh
Nuclear Repulsion	3579.91277543	Eh
Dispersion correction	-0.028668715	Eh

Report data

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