flupoxam_CONF67_octanol

Title:	flupoxam_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371754
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_CONF67_octanol
Cl	1.169855	-4.310692	1.393290
F	3.922014	1.840461	0.487029
F	4.405961	-0.284483	0.340903
F	3.666568	1.859378	-2.316473
F	4.400665	-0.166451	-2.337062
F	5.603503	1.401619	-1.486606
O	1.937396	-0.697094	-1.049149
O	-6.544770	1.721525	-1.408372
N	-2.902522	-0.270597	0.072577
N	-4.087067	-0.632432	-0.412832
N	-3.942030	1.593443	-0.317986
N	-6.650343	-0.539881	-1.458864
C	-1.926245	-1.248791	0.379735
C	0.337880	-2.042427	0.177743
C	-0.647578	-1.117967	-0.138481
C	1.740972	-1.905603	-0.359426
C	-2.824872	1.079652	0.138101
C	-2.268244	-2.321985	1.184307
C	-0.019001	-3.116783	0.988923
C	2.220297	0.422653	-0.257075
C	-1.687706	1.848102	0.648240
C	-1.304381	-3.269587	1.481302
C	3.711563	0.720750	-0.245062
C	-4.677831	0.514400	-0.637154
C	-1.297593	2.996399	-0.038348
C	-1.016958	1.480108	1.814173
C	4.357125	0.954231	-1.625587
C	-0.234495	3.756093	0.424455
C	0.040424	2.248486	2.276179
C	0.439016	3.381915	1.579447
C	-6.048266	0.625596	-1.206405
H	-0.421896	-0.293116	-0.800511
H	2.460367	-2.026803	0.456515
H	1.941112	-2.707869	-1.074146
H	-3.269379	-2.421440	1.581407
H	1.689273	1.287418	-0.661673
H	1.898550	0.306456	0.784163
H	-1.554037	-4.116752	2.105255
H	-1.820574	3.289481	-0.939466
H	-1.328089	0.608879	2.376410
H	0.066732	4.642545	-0.118262
H	0.550967	1.962641	3.186533
H	1.266301	3.977883	1.942452
H	-6.192554	-1.422428	-1.299773
H	-7.570090	-0.552215	-1.870380

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	1.732718
F2	C23	1.354252
F3	C23	1.355004
F4	C27	1.331722
F5	C27	1.328164
F6	C27	1.331514
O7	C16	1.405274
O7	C20	1.400445
O8	C31	1.219987
N9	C17	1.354066
N9	C13	1.415742
N9	N10	1.330298
N10	C24	1.309407
N11	C24	1.344472
N11	C17	1.311502
N12	H44	1.006861
N12	H45	1.007687
N12	C31	1.335878
C13	C15	1.385876
C13	C18	1.384213
C14	C19	1.392702
C14	C16	1.508621
C14	C15	1.387714
C15	H32	1.081478
C16	H34	1.092937
C16	H33	1.094522
C17	C21	1.464208
C18	H35	1.081597
C18	C22	1.383903
C19	C22	1.384914
C20	C23	1.520816
C20	H37	1.095992
C20	H36	1.092476
C21	C25	1.393620
C21	C26	1.394533
C22	H38	1.081357
C23	C27	1.541789
C24	C31	1.488121
C25	C28	1.386181
C25	H39	1.082322
C26	H40	1.082568
C26	C29	1.386330
C28	H41	1.082163
C28	C30	1.388392
C29	H42	1.082176
C29	C30	1.388874
C30	H43	1.082290

Solvation input


CPCM Dielectric	-0.04511269Eh
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	-2061.57612502	Eh
Nuclear Repulsion	3345.28610156	Eh
Electronic Energy	-5406.86222658	Eh
One Electron Energy	-9486.92279408	Eh
Two Electron Energy	4080.06056750	Eh
Potential Energy	-4116.43894336	Eh
Kinetic Energy	2054.86281834	Eh
Virial Ratio	2.00326703
Dispersion correction	-0.025633982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.54221	34.43246	0.89026
y	3.60966	-5.85222	-2.24256
z	8.88046	-7.51834	1.36212
μ [Debye]			7.04266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57612502	Eh
Final Single Point Energy	-2061.601759
CPCM Dielectric	-0.04511269	Eh
Nuclear Repulsion	3345.28610156	Eh
Dispersion correction	-0.025633982	Eh

Report data

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