flupoxam_CONF57_octanol

Title:	flupoxam_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371762
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_CONF57_octanol
Cl	1.770682	-3.589772	1.086040
F	5.050343	0.054602	-0.600934
F	3.860790	1.789652	-0.029447
F	4.228429	-1.334129	1.467739
F	2.616592	0.030246	1.902961
F	4.659354	0.658959	2.146687
O	2.731811	-1.413234	-1.008622
O	-6.811247	-0.461582	0.511768
N	-2.797533	-0.054564	-0.087612
N	-4.024495	-0.471726	0.217208
N	-4.106188	1.546259	-0.732363
N	-6.876591	1.567050	-0.498296
C	-1.688282	-0.892730	0.178309
C	0.412604	-1.863146	-0.502779
C	-0.684447	-1.052865	-0.765699
C	1.531904	-1.973487	-1.502971
C	-2.850814	1.176168	-0.651054
C	-1.628504	-1.559058	1.391333
C	0.454695	-2.531403	0.719609
C	2.708929	-0.017485	-0.938246
C	-1.709325	1.987731	-1.076953
C	-0.556007	-2.392110	1.655892
C	3.864964	0.436470	-0.073157
C	-4.779142	0.515954	-0.187342
C	-1.781276	2.651476	-2.299793
C	-0.583600	2.145208	-0.270255
C	3.842069	-0.068523	1.387667
C	-0.728375	3.447879	-2.721035
C	0.462888	2.949195	-0.694018
C	0.396237	3.595865	-1.921044
C	-6.256231	0.485345	-0.021877
H	-0.746157	-0.551232	-1.723411
H	1.752178	-3.018021	-1.727567
H	1.233324	-1.495582	-2.443129
H	-2.410634	-1.436023	2.128057
H	2.821221	0.445936	-1.927908
H	1.781040	0.371362	-0.506451
H	-0.508509	-2.923383	2.596463
H	-2.657026	2.535638	-2.925066
H	-0.526989	1.660681	0.696117
H	-0.787809	3.953669	-3.675741
H	1.330492	3.073404	-0.060425
H	1.217632	4.219092	-2.250179
H	-6.362905	2.329310	-0.909634
H	-7.876488	1.656483	-0.413994

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	1.728074
F2	C23	1.352588
F3	C23	1.353894
F4	C27	1.325686
F5	C27	1.333071
F6	C27	1.331652
O7	C20	1.397709
O7	C16	1.413521
O8	C31	1.220447
N9	C17	1.354624
N9	C13	1.415512
N9	N10	1.331306
N10	C24	1.307159
N11	C17	1.311313
N11	C24	1.345899
N12	H44	1.007032
N12	H45	1.007422
N12	C31	1.334881
C13	C18	1.385277
C13	C15	1.387256
C14	C19	1.393762
C14	C16	1.505122
C14	C15	1.388958
C15	H32	1.082892
C16	H33	1.090878
C16	H34	1.096102
C17	C21	1.463906
C18	H35	1.081493
C18	C22	1.383552
C19	C22	1.384755
C20	H37	1.094818
C20	H36	1.098544
C20	C23	1.513562
C21	C25	1.393224
C21	C26	1.393850
C22	H38	1.081287
C23	C27	1.545817
C24	C31	1.486643
C25	H39	1.082277
C25	C28	1.385750
C26	H40	1.082518
C26	C29	1.386040
C28	H41	1.082044
C28	C30	1.388034
C29	C30	1.388603
C29	H42	1.081483
C30	H43	1.082327

Solvation input


CPCM Dielectric	-0.04550929Eh
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	-2061.57476381	Eh
Nuclear Repulsion	3413.91627596	Eh
Electronic Energy	-5475.49103976	Eh
One Electron Energy	-9624.55648422	Eh
Two Electron Energy	4149.06544446	Eh
Potential Energy	-4116.46574653	Eh
Kinetic Energy	2054.89098273	Eh
Virial Ratio	2.00325262
Dispersion correction	-0.026493681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.60896	33.19784	0.58888
y	13.88920	-11.76963	2.11957
z	-18.25296	16.26126	-1.99169
μ [Debye]			7.54285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57476381	Eh
Final Single Point Energy	-2061.60125749
CPCM Dielectric	-0.04550929	Eh
Nuclear Repulsion	3413.91627596	Eh
Dispersion correction	-0.026493681	Eh

Report data

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