flupoxam_CONF64_octanol

Title:	flupoxam_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371755
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_CONF64_octanol
Cl	1.838291	-3.431976	1.457548
F	5.015294	-0.046389	-0.969741
F	3.873708	1.790936	-0.681141
F	2.774148	0.649478	1.618144
F	4.912794	0.942866	1.595543
F	4.102746	-1.032264	1.373688
O	2.706536	-1.530752	-0.997216
O	-6.808406	-0.564021	0.169407
N	-2.766382	-0.076705	-0.045892
N	-4.007590	-0.509406	0.165298
N	-4.036977	1.459066	-0.890976
N	-6.815724	1.405012	-0.954579
C	-1.659866	-0.884144	0.310992
C	0.424343	-1.931471	-0.302657
C	-0.680507	-1.157577	-0.630777
C	1.497885	-2.180830	-1.327593
C	-2.787873	1.121138	-0.675456
C	-1.571310	-1.396090	1.594028
C	0.503766	-2.435620	0.994777
C	2.663221	-0.144229	-1.168383
C	-1.617993	1.920915	-1.041016
C	-0.484826	-2.184369	1.932788
C	3.864222	0.453672	-0.466251
C	-4.738317	0.440517	-0.358755
C	-0.544064	2.087625	-0.167588
C	-1.603193	2.555920	-2.281480
C	3.915123	0.241340	1.060200
C	0.537280	2.870393	-0.541275
C	-0.516033	3.331468	-2.652046
C	0.557324	3.487197	-1.785378
C	-6.223340	0.372663	-0.349920
H	-0.771929	-0.773115	-1.639118
H	1.731242	-3.244068	-1.395596
H	1.138894	-1.864561	-2.313680
H	-2.337457	-1.184180	2.327677
H	2.714048	0.141225	-2.228456
H	1.754181	0.310935	-0.758956
H	-0.408957	-2.593198	2.931047
H	-0.553104	1.626358	0.811699
H	-2.437552	2.433125	-2.959885
H	1.362740	3.002559	0.144900
H	-0.508201	3.813813	-3.620751
H	1.404866	4.094242	-2.076289
H	-6.279878	2.151502	-1.366900
H	-7.820892	1.454242	-1.008108

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	1.728537
F2	C23	1.352231
F3	C23	1.354453
F4	C27	1.334055
F5	C27	1.331945
F6	C27	1.324970
O7	C20	1.397720
O7	C16	1.411590
O8	C31	1.220401
N9	N10	1.331326
N9	C13	1.415522
N9	C17	1.353381
N10	C24	1.308032
N11	C17	1.311833
N11	C24	1.346321
N12	H45	1.007795
N12	H44	1.007168
N12	C31	1.335019
C13	C18	1.384237
C13	C15	1.385943
C14	C19	1.394206
C14	C16	1.505047
C14	C15	1.388261
C15	H32	1.083015
C16	H33	1.090667
C16	H34	1.096024
C17	C21	1.463522
C18	C22	1.384409
C18	H35	1.081725
C19	C22	1.385751
C20	H36	1.099010
C20	C23	1.514225
C20	H37	1.095974
C21	C25	1.394271
C21	C26	1.393629
C22	H38	1.081396
C23	C27	1.541988
C24	C31	1.486599
C25	H39	1.082521
C25	C28	1.386244
C26	C29	1.385897
C26	H40	1.082343
C28	C30	1.388755
C28	H41	1.081521
C29	H42	1.082177
C29	C30	1.388330
C30	H43	1.082340

Solvation input


CPCM Dielectric	-0.04570391Eh
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	-2061.57533638	Eh
Nuclear Repulsion	3424.92699782	Eh
Electronic Energy	-5486.50233420	Eh
One Electron Energy	-9646.57511869	Eh
Two Electron Energy	4160.07278449	Eh
Potential Energy	-4116.46418761	Eh
Kinetic Energy	2054.88885122	Eh
Virial Ratio	2.00325394
Dispersion correction	-0.026855274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.62818	33.26443	0.63625
y	11.10398	-9.20978	1.89420
z	-16.45011	14.60227	-1.84784
μ [Debye]			6.91786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57533638	Eh
Final Single Point Energy	-2061.60219166
CPCM Dielectric	-0.04570391	Eh
Nuclear Repulsion	3424.92699782	Eh
Dispersion correction	-0.026855274	Eh

Report data

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