butafenacil_CONF423_octanol

Title:	butafenacil_CONF423_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364888
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_CONF423_octanol
Cl	3.350253	-3.178924	-0.519160
F	-7.012751	-0.553765	0.073975
F	-6.235616	1.384374	0.621226
F	-6.477696	0.859619	-1.440541
O	3.732616	-0.421520	0.145488
O	4.916799	2.853130	0.110488
O	-2.223997	-1.236064	1.938351
O	-2.100179	-0.888903	-2.568779
O	3.739962	1.854502	1.728255
O	2.378387	1.052720	-0.836447
N	-2.169594	-1.068667	-0.311490
N	-4.123243	-0.555456	0.892666
C	4.855595	0.481333	0.100860
C	-0.826676	-1.553101	-0.306723
C	-4.711184	-0.167651	-0.285288
C	-2.803550	-0.966129	0.911290
C	5.396111	0.585891	-1.316215
C	5.895322	-0.138339	1.025975
C	1.544854	-1.111223	-0.363271
C	0.225050	-0.661610	-0.334331
C	-2.731553	-0.752532	-1.542364
C	-4.080936	-0.251846	-1.466505
C	4.411558	1.805947	0.730763
C	-0.589591	-2.916763	-0.316804
C	2.589200	-0.049778	-0.392548
C	1.773610	-2.489625	-0.387632
C	-4.784327	-0.503821	2.199945
C	0.710615	-3.381774	-0.362412
C	-6.122639	0.384796	-0.253098
C	4.564531	4.160311	0.599901
C	3.166342	4.517284	0.220400
C	2.248971	4.910042	1.093282
H	5.601699	-0.415520	-1.695724
H	4.715868	1.079869	-2.007046
H	6.338517	1.131836	-1.322655
H	5.503520	-0.286652	2.032021
H	6.223033	-1.101578	0.633954
H	6.768913	0.510011	1.091447
H	0.023719	0.401654	-0.326153
H	-4.546017	0.050821	-2.390892
H	-1.412657	-3.619145	-0.302440
H	-4.618150	0.454567	2.687675
H	-5.846031	-0.694231	2.109978
H	-4.379511	-1.289262	2.828030
H	0.897391	-4.446257	-0.389418
H	5.277443	4.825582	0.112333
H	4.723362	4.225498	1.677858
H	2.928433	4.470312	-0.837936
H	1.254666	5.196023	0.775412
H	2.455669	4.961883	2.155941

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	1.725757
F2	C29	1.334231
F3	C29	1.332802
F4	C29	1.327231
O5	C13	1.441602
O5	C25	1.317222
O6	C30	1.439562
O6	C23	1.317802
O7	C16	1.209794
O8	C21	1.212748
O9	C23	1.203490
O10	C25	1.207059
N11	C14	1.427630
N11	C21	1.389529
N11	C16	1.381161
N12	C27	1.465836
N12	C15	1.372459
N12	C16	1.382240
C13	C18	1.523438
C13	C17	1.520260
C13	C23	1.532498
C14	C20	1.379002
C14	C24	1.384155
C15	C29	1.516060
C15	C22	1.341482
C17	H34	1.088114
C17	H33	1.090467
C17	H35	1.089140
C18	H38	1.089865
C18	H37	1.090369
C18	H36	1.089786
C19	C25	1.489356
C19	C26	1.397467
C19	C20	1.394587
C20	H39	1.082188
C21	C22	1.441276
C22	H40	1.078146
C24	C28	1.381612
C24	H41	1.082120
C26	C28	1.387993
C27	H42	1.088119
C27	H43	1.082389
C27	H44	1.084105
C28	H45	1.081082
C30	H47	1.091544
C30	C31	1.492107
C30	H46	1.090207
C31	H48	1.085763
C31	C32	1.325802
C32	H50	1.083815
C32	H49	1.082344

Solvation input


CPCM Dielectric	-0.04854212Eh
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	-2093.81464229	Eh
Nuclear Repulsion	3488.84671647	Eh
Electronic Energy	-5582.66135876	Eh
One Electron Energy	-9816.14238604	Eh
Two Electron Energy	4233.48102727	Eh
Potential Energy	-4180.64077515	Eh
Kinetic Energy	2086.82613286	Eh
Virial Ratio	2.00334887
Dispersion correction	-0.027300444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.26992	-44.97917	-0.70925
y	17.60513	-17.63029	-0.02516
z	8.20391	-7.70792	0.49599
μ [Debye]			2.20079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81464229	Eh
Final Single Point Energy	-2093.84194273
CPCM Dielectric	-0.04854212	Eh
Nuclear Repulsion	3488.84671647	Eh
Dispersion correction	-0.027300444	Eh

Report data

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