butafenacil_CONF220_octanol

Title:	butafenacil_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364929
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_CONF220_octanol
Cl	3.241224	-2.382414	0.583782
F	-6.725616	0.473561	-2.105252
F	-7.224977	-1.053051	-0.684670
F	-6.900274	0.979240	-0.032645
O	3.409050	0.187845	-0.731307
O	4.584861	1.300074	1.390774
O	-2.739086	-0.985745	1.877989
O	-2.031447	-0.649456	-2.578930
O	4.950697	3.188396	0.246096
O	1.989455	1.694248	0.103634
N	-2.395660	-0.855671	-0.350757
N	-4.545925	-0.580237	0.562066
C	4.436199	1.170714	-0.965677
C	-1.026912	-1.204162	-0.145446
C	-5.006555	-0.273979	-0.693843
C	-3.200045	-0.812418	0.773232
C	4.088747	2.025865	-2.171917
C	5.704031	0.363726	-1.223899
C	1.294526	-0.563126	-0.059870
C	-0.049248	-0.234114	-0.225533
C	-2.810909	-0.593759	-1.651673
C	-4.208470	-0.262527	-1.771993
C	4.660269	2.022931	0.283957
C	-0.687484	-2.520222	0.117921
C	2.261547	0.559516	-0.201533
C	1.625176	-1.886336	0.237539
C	-5.386854	-0.593671	1.762539
C	0.636707	-2.855954	0.326859
C	-6.478529	0.037680	-0.876160
C	4.773483	1.963371	2.638619
C	6.206306	2.134173	3.013259
C	7.262760	1.672429	2.359419
H	4.924320	2.676948	-2.424327
H	3.905423	1.381654	-3.032091
H	3.211098	2.650116	-2.014968
H	5.589738	-0.229736	-2.131587
H	6.549663	1.035084	-1.369624
H	5.936421	-0.309559	-0.399381
H	-0.325696	0.791934	-0.430489
H	-4.574929	-0.023556	-2.757576
H	-1.450533	-3.285823	0.171483
H	-6.377603	-0.969642	1.543271
H	-4.951073	-1.269934	2.487255
H	-5.453933	0.396196	2.207520
H	0.899729	-3.878000	0.561350
H	4.270991	1.334866	3.376343
H	4.259695	2.927940	2.644507
H	6.346446	2.688546	3.936105
H	8.261505	1.857827	2.731962
H	7.194582	1.109975	1.436307

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	1.725569
F2	C29	1.327295
F3	C29	1.335495
F4	C29	1.332637
O5	C13	1.440832
O5	C25	1.317408
O6	C23	1.324104
O6	C30	1.425713
O7	C16	1.209551
O8	C21	1.212629
O9	C23	1.201703
O10	C25	1.206142
N11	C21	1.390472
N11	C14	1.427259
N11	C16	1.382844
N12	C27	1.465769
N12	C15	1.372327
N12	C16	1.381988
C13	C18	1.524895
C13	C23	1.529074
C13	C17	1.518888
C14	C24	1.384409
C14	C20	1.379577
C15	C29	1.515612
C15	C22	1.341446
C17	H33	1.088945
C17	H35	1.088389
C17	H34	1.090190
C18	H38	1.089563
C18	H36	1.090485
C18	H37	1.089519
C19	C26	1.395946
C19	C20	1.393349
C19	C25	1.488463
C20	H39	1.082222
C21	C22	1.441308
C22	H40	1.078320
C24	C28	1.381974
C24	H41	1.082247
C26	C28	1.387519
C27	H44	1.087357
C27	H42	1.082135
C27	H43	1.082797
C28	H45	1.081085
C30	C31	1.490809
C30	H47	1.092889
C30	H46	1.091675
C31	C32	1.325447
C31	H48	1.085640
C32	H49	1.081967
C32	H50	1.083115

Solvation input


CPCM Dielectric	-0.04725257Eh
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	-2093.81550609	Eh
Nuclear Repulsion	3481.24759209	Eh
Electronic Energy	-5575.06309819	Eh
One Electron Energy	-9799.96391183	Eh
Two Electron Energy	4224.90081365	Eh
Potential Energy	-4180.64247008	Eh
Kinetic Energy	2086.82696399	Eh
Virial Ratio	2.00334888
Dispersion correction	-0.027875143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.15135	-52.84622	-1.69487
y	11.50844	-13.01591	-1.50747
z	7.97260	-7.31597	0.65663
μ [Debye]			6.00220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81550609	Eh
Final Single Point Energy	-2093.84338124
CPCM Dielectric	-0.04725257	Eh
Nuclear Repulsion	3481.24759209	Eh
Dispersion correction	-0.027875143	Eh

Report data

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