flupoxam_CONF121_octanol

Title:	flupoxam_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371898
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF121_octanol
Cl	2.027500	-3.405649	-2.026598
F	4.591151	-0.498242	3.860823
F	4.831909	-0.975149	1.748705
F	4.843119	1.730362	2.542210
F	2.743293	1.536483	2.981844
F	3.472541	1.147638	0.991545
O	1.807625	-1.068639	1.706646
O	-4.602975	0.498592	2.996711
N	-2.437037	0.086634	-0.432399
N	-2.946235	-0.000423	0.794949
N	-4.052172	1.529073	-0.398644
N	-5.693171	2.071912	1.780745
C	-1.373829	-0.766258	-0.821054
C	0.793789	-1.694981	-0.335129
C	-0.269871	-0.871922	0.010336
C	2.007787	-1.828726	0.540618
C	-3.102782	1.021923	-1.149194
C	-1.453635	-1.479395	-2.005013
C	0.713275	-2.385457	-1.542057
C	2.693101	-1.294950	2.760366
C	-2.815403	1.426044	-2.526026
C	-0.392082	-2.288955	-2.369983
C	3.965857	-0.465125	2.660552
C	-3.913357	0.880086	0.772075
C	-1.511160	1.626099	-2.976087
C	-3.885870	1.652440	-3.388905
C	3.750123	1.016180	2.284424
C	-1.285443	2.032055	-4.281829
C	-3.653332	2.055422	-4.694270
C	-2.353344	2.242294	-5.143895
C	-4.767154	1.128022	1.963784
H	-0.242823	-0.302486	0.928517
H	2.167188	-2.885038	0.793856
H	2.892065	-1.498538	-0.016601
H	-2.326988	-1.419962	-2.639692
H	2.177978	-1.018403	3.682494
H	2.982118	-2.349921	2.851492
H	-0.435685	-2.850032	-3.293298
H	-0.669985	1.487115	-2.309248
H	-4.900137	1.503317	-3.041782
H	-0.271233	2.191309	-4.623693
H	-4.489312	2.222307	-5.360711
H	-2.172446	2.556385	-6.163707
H	-5.776457	2.563565	0.905727
H	-6.324049	2.316493	2.527696

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	C19	1.732847
F2	C23	1.353787
F3	C23	1.357069
F4	C27	1.330846
F5	C27	1.330720
F6	C27	1.328860
O7	C16	1.406207
O7	C20	1.394851
O8	C31	1.220686
N9	C13	1.417353
N9	N10	1.331632
N9	C17	1.353432
N10	C24	1.308107
N11	C24	1.345748
N11	C17	1.312200
N12	H44	1.007132
N12	H45	1.007851
N12	C31	1.334893
C13	C18	1.384447
C13	C15	1.386037
C14	C19	1.392808
C14	C16	1.502868
C14	C15	1.388577
C15	H32	1.080761
C16	H34	1.096113
C16	H33	1.097877
C17	C21	1.463409
C18	H35	1.081247
C18	C22	1.384011
C19	C22	1.384409
C20	H36	1.091856
C20	H37	1.097633
C20	C23	1.522656
C21	C26	1.393454
C21	C25	1.394140
C22	H38	1.081304
C23	C27	1.543463
C24	C31	1.486813
C25	H39	1.082389
C25	C28	1.385897
C26	C29	1.385802
C26	H40	1.082344
C28	C30	1.388442
C28	H41	1.082060
C29	C30	1.388183
C29	H42	1.082061
C30	H43	1.082309

Solvation input


CPCM Dielectric	-0.04283537Eh
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	-2061.57648001	Eh
Nuclear Repulsion	3252.38365131	Eh
Electronic Energy	-5313.96013133	Eh
One Electron Energy	-9302.74903094	Eh
Two Electron Energy	3988.78889961	Eh
Potential Energy	-4116.43694335	Eh
Kinetic Energy	2054.86046333	Eh
Virial Ratio	2.00326836
Dispersion correction	-0.022553373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.89402	37.70566	-0.18836
y	4.15157	-3.99141	0.16016
z	-23.20702	20.43778	-2.76924
μ [Debye]			7.06684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57648001	Eh
Final Single Point Energy	-2061.59903339
CPCM Dielectric	-0.04283537	Eh
Nuclear Repulsion	3252.38365131	Eh
Dispersion correction	-0.022553373	Eh

Report data

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