butafenacil_CONF361_octanol

Title:	butafenacil_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364897
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_CONF361_octanol
Cl	3.358209	-3.342519	-0.944079
F	-5.918665	0.911713	2.225126
F	-5.748393	1.963608	0.368331
F	-6.735193	0.044499	0.447411
O	2.798778	0.269738	1.175695
O	3.078958	2.452716	-0.328065
O	-2.184843	-0.516691	-1.998355
O	-1.731840	-1.533421	2.387984
O	5.283468	2.475255	0.057415
O	3.840146	-0.391855	-0.688855
N	-1.962921	-1.026728	0.190280
N	-3.926749	-0.023201	-0.626617
C	3.845792	1.200315	1.517073
C	-0.672878	-1.573244	-0.087073
C	-4.381534	0.067400	0.665074
C	-2.662956	-0.517197	-0.887189
C	5.072682	0.462487	2.023508
C	3.252043	2.078745	2.612695
C	1.719596	-1.320734	-0.128508
C	0.454198	-0.809436	0.145774
C	-2.404556	-1.039342	1.508119
C	-3.688139	-0.413176	1.708167
C	4.173402	2.090911	0.316336
C	-0.560272	-2.864204	-0.572866
C	2.909135	-0.451056	0.070769
C	1.824773	-2.618946	-0.627240
C	-4.677112	0.446568	-1.794695
C	0.691838	-3.388904	-0.838960
C	-5.709348	0.752486	0.924503
C	3.207683	3.300661	-1.485795
C	3.605600	2.514758	-2.690941
C	2.813869	2.360574	-3.744004
H	4.786249	-0.198005	2.842049
H	5.563951	-0.131634	1.255535
H	5.800081	1.171987	2.415469
H	3.965107	2.852340	2.896579
H	2.329916	2.563781	2.293491
H	3.039069	1.479980	3.498742
H	0.345410	0.199744	0.521177
H	-4.049646	-0.344445	2.721749
H	-1.442280	-3.467203	-0.743462
H	-4.370792	-0.129019	-2.660597
H	-5.739727	0.279046	-1.668506
H	-4.484342	1.499460	-1.990820
H	0.784440	-4.400389	-1.209299
H	3.916353	4.105001	-1.278789
H	2.221390	3.742883	-1.617678
H	4.595156	2.069076	-2.688993
H	3.134534	1.798615	-4.611867
H	1.820442	2.793148	-3.783594

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	1.724926
F2	C29	1.326947
F3	C29	1.333292
F4	C29	1.334624
O5	C25	1.323852
O5	C13	1.441787
O6	C23	1.320592
O6	C30	1.440805
O7	C16	1.209662
O8	C21	1.212775
O9	C23	1.202916
O10	C25	1.203044
N11	C21	1.389928
N11	C14	1.428221
N11	C16	1.382248
N12	C27	1.465651
N12	C15	1.372408
N12	C16	1.381703
C13	C17	1.518593
C13	C18	1.524652
C13	C23	1.530444
C14	C20	1.381275
C14	C24	1.383927
C15	C22	1.341564
C15	C29	1.516488
C17	H34	1.088167
C17	H33	1.090093
C17	H35	1.089097
C18	H36	1.089725
C18	H37	1.089711
C18	H38	1.090393
C19	C20	1.392081
C19	C25	1.486961
C19	C26	1.394686
C20	H39	1.082223
C21	C22	1.442112
C22	H40	1.078313
C24	C28	1.383436
C24	H41	1.081965
C26	C28	1.386074
C27	H44	1.088213
C27	H43	1.083115
C27	H42	1.083937
C28	H45	1.081123
C30	H46	1.091800
C30	C31	1.492769
C30	H47	1.088911
C31	H48	1.085291
C31	C32	1.326481
C32	H50	1.084244
C32	H49	1.082502

Solvation input


CPCM Dielectric	-0.04789382Eh
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	-2093.81624132	Eh
Nuclear Repulsion	3537.23403709	Eh
Electronic Energy	-5631.05027840	Eh
One Electron Energy	-9911.88572166	Eh
Two Electron Energy	4280.83544326	Eh
Potential Energy	-4180.63342881	Eh
Kinetic Energy	2086.81718749	Eh
Virial Ratio	2.00335394
Dispersion correction	-0.027410795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.71799	-37.11545	-3.39746
y	17.10555	-16.20569	0.89986
z	-5.32419	5.39658	0.07239
μ [Debye]			8.93533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81624132	Eh
Final Single Point Energy	-2093.84365211
CPCM Dielectric	-0.04789382	Eh
Nuclear Repulsion	3537.23403709	Eh
Dispersion correction	-0.027410795	Eh

Report data

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