flupoxam_CONF137_octanol

Title:	flupoxam_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371894
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_CONF137_octanol
Cl	1.545432	-3.302288	2.613485
F	5.016886	-1.099229	-0.540465
F	5.368013	-0.806505	-2.669888
F	3.523540	1.320874	-2.568547
F	5.318189	1.502957	-1.393976
F	3.447487	1.071233	-0.427864
O	2.116750	-1.257843	-1.257967
O	-3.946316	0.065869	-3.886171
N	-2.436938	0.072606	-0.105914
N	-2.728184	-0.163657	-1.382865
N	-3.954814	1.533490	-0.607157
N	-5.161642	1.814172	-3.104971
C	-1.489897	-0.744468	0.559848
C	0.703713	-1.733530	0.577795
C	-0.253481	-0.936684	-0.034724
C	2.057336	-1.951262	-0.035253
C	-3.171416	1.110111	0.357878
C	-1.809958	-1.339702	1.767461
C	0.377697	-2.311560	1.802975
C	3.227939	-1.510744	-2.061330
C	-3.105900	1.692394	1.698993
C	-0.858848	-2.124397	2.396967
C	4.442554	-0.670930	-1.691642
C	-3.645585	0.731570	-1.643049
C	-1.894734	1.888144	2.360966
C	-4.293991	2.104775	2.300463
C	4.174107	0.835298	-1.514708
C	-1.878886	2.478283	3.615108
C	-4.271600	2.692228	3.555276
C	-3.065096	2.877932	4.216141
C	-4.265771	0.831406	-2.990412
H	-0.040609	-0.455618	-0.978595
H	2.824859	-1.611012	0.668636
H	2.225625	-3.024672	-0.194673
H	-2.784474	-1.207645	2.217560
H	3.532225	-2.565600	-2.042594
H	2.946384	-1.272186	-3.088648
H	-1.089504	-2.596125	3.342476
H	-0.958749	1.606126	1.896412
H	-5.236648	1.960560	1.788531
H	-0.934325	2.633473	4.119732
H	-5.198874	3.005552	4.017043
H	-3.048165	3.337733	5.195737
H	-5.377780	2.422264	-2.331447
H	-5.633678	1.970963	-3.981977

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	1.732649
F2	C23	1.355915
F3	C23	1.353448
F4	C27	1.330262
F5	C27	1.330138
F6	C27	1.328485
O7	C16	1.406908
O7	C20	1.394307
O8	C31	1.220853
N9	C13	1.416946
N9	C17	1.353136
N9	N10	1.330883
N10	C24	1.307957
N11	C24	1.346020
N11	C17	1.313109
N12	H44	1.007388
N12	H45	1.008237
N12	C31	1.334743
C13	C18	1.383861
C13	C15	1.385347
C14	C16	1.501842
C14	C19	1.393367
C14	C15	1.387935
C15	H32	1.080570
C16	H33	1.095592
C16	H34	1.098155
C17	C21	1.463535
C18	H35	1.081531
C18	C22	1.384426
C19	C22	1.384522
C20	H37	1.091588
C20	H36	1.098026
C20	C23	1.522250
C21	C26	1.394053
C21	C25	1.394077
C22	H38	1.081534
C23	C27	1.540160
C24	C31	1.486602
C25	C28	1.386141
C25	H39	1.082318
C26	C29	1.385698
C26	H40	1.082347
C28	C30	1.388544
C28	H41	1.082093
C29	H42	1.082237
C29	C30	1.388121
C30	H43	1.082272

Solvation input


CPCM Dielectric	-0.04261259Eh
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	-2061.57679052	Eh
Nuclear Repulsion	3256.24276665	Eh
Electronic Energy	-5317.81955718	Eh
One Electron Energy	-9310.44509334	Eh
Two Electron Energy	3992.62553616	Eh
Potential Energy	-4116.45089734	Eh
Kinetic Energy	2054.87410682	Eh
Virial Ratio	2.00326185
Dispersion correction	-0.022534445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.93980	40.35062	-0.58918
y	6.55579	-6.00594	0.54985
z	13.60666	-11.07567	2.53099
μ [Debye]			6.75151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57679052	Eh
Final Single Point Energy	-2061.59932497
CPCM Dielectric	-0.04261259	Eh
Nuclear Repulsion	3256.24276665	Eh
Dispersion correction	-0.022534445	Eh

Report data

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