flupoxam_CONF196_octanol

Title:	flupoxam_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371864
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_CONF196_octanol
Cl	1.171066	-4.399904	1.322554
F	4.477336	-0.577951	-0.604563
F	3.909646	0.620884	-2.325586
F	5.485709	1.903618	-0.538322
F	4.043778	1.590021	1.030805
F	3.527266	2.785229	-0.686947
O	1.874407	-1.028121	-1.467463
O	-6.579921	1.665396	-1.299841
N	-2.860963	-0.327297	-0.020700
N	-4.098615	-0.683782	-0.352972
N	-3.879821	1.534906	-0.470202
N	-6.757472	-0.584909	-1.110830
C	-1.892551	-1.312891	0.288750
C	0.316596	-2.216758	-0.030243
C	-0.663147	-1.286443	-0.350373
C	1.671066	-2.186736	-0.696613
C	-2.737614	1.019648	-0.081809
C	-2.194665	-2.286526	1.225654
C	-0.002262	-3.193637	0.910381
C	2.220932	0.128302	-0.750515
C	-1.538568	1.786743	0.260960
C	-1.241138	-3.241882	1.528304
C	3.685902	0.445967	-1.002941
C	-4.675459	0.461623	-0.618186
C	-1.187806	2.875351	-0.535435
C	-0.776135	1.483460	1.388083
C	4.196352	1.707702	-0.286365
C	-0.080499	3.644369	-0.213360
C	0.327368	2.259104	1.707624
C	0.678959	3.338223	0.908000
C	-6.097285	0.574783	-1.043260
H	-0.470759	-0.539140	-1.108317
H	2.455780	-2.310657	0.056944
H	1.759710	-3.032564	-1.383425
H	-3.155741	-2.300982	1.721720
H	1.610349	0.963985	-1.102749
H	2.046081	0.025042	0.324417
H	-1.460432	-4.011623	2.255453
H	-1.779748	3.117519	-1.408714
H	-1.051721	0.660370	2.034820
H	0.186940	4.486212	-0.838572
H	0.908178	2.024791	2.590058
H	1.535958	3.946546	1.164997
H	-6.317268	-1.461099	-0.882508
H	-7.727239	-0.596313	-1.384863

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	1.732531
F2	C23	1.354061
F3	C23	1.352792
F4	C27	1.328272
F5	C27	1.331189
F6	C27	1.330115
O7	C20	1.404068
O7	C16	1.406395
O8	C31	1.219921
N9	C17	1.353961
N9	C13	1.415972
N9	N10	1.330139
N10	C24	1.309595
N11	C17	1.311860
N11	C24	1.344201
N12	H44	1.006787
N12	H45	1.007806
N12	C31	1.336150
C13	C15	1.385861
C13	C18	1.384567
C14	C19	1.393103
C14	C16	1.509814
C14	C15	1.388476
C15	H32	1.081644
C16	H34	1.093158
C16	H33	1.094980
C17	C21	1.464116
C18	H35	1.081646
C18	C22	1.383299
C19	C22	1.385269
C20	C23	1.520121
C20	H37	1.093944
C20	H36	1.093273
C21	C26	1.394163
C21	C25	1.393681
C22	H38	1.081359
C23	C27	1.538186
C24	C31	1.488315
C25	C28	1.386092
C25	H39	1.082431
C26	H40	1.082448
C26	C29	1.386163
C28	C30	1.388506
C28	H41	1.082180
C29	C30	1.388349
C29	H42	1.082096
C30	H43	1.081920

Solvation input


CPCM Dielectric	-0.04584504Eh
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	-2061.57634001	Eh
Nuclear Repulsion	3364.92888777	Eh
Electronic Energy	-5426.50522778	Eh
One Electron Energy	-9525.92021454	Eh
Two Electron Energy	4099.41498675	Eh
Potential Energy	-4116.43882685	Eh
Kinetic Energy	2054.86248684	Eh
Virial Ratio	2.00326730
Dispersion correction	-0.026415335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.28924	33.22643	0.93719
y	0.61748	-2.80572	-2.18824
z	3.77545	-2.19641	1.57904
μ [Debye]			7.26086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57634001	Eh
Final Single Point Energy	-2061.60275535
CPCM Dielectric	-0.04584504	Eh
Nuclear Repulsion	3364.92888777	Eh
Dispersion correction	-0.026415335	Eh

Report data

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