flupoxam_CONF254_water

Title:	flupoxam_CONF254_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371691
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_CONF254_water
Cl	1.212433	-3.891974	2.009539
F	3.689100	1.110086	-2.020800
F	3.482761	2.209128	-0.144842
F	5.764706	0.909367	-0.232918
F	4.822834	-0.957989	-0.736865
F	4.457397	-0.046456	1.184313
O	1.939922	-0.855060	-1.124275
O	-6.649791	1.343056	-1.752397
N	-2.906418	-0.216344	-0.029958
N	-4.130610	-0.666993	-0.283730
N	-3.966682	1.487692	-0.856841
N	-6.803892	-0.772076	-0.964829
C	-1.909654	-1.092033	0.465105
C	0.333384	-1.958850	0.333394
C	-0.668714	-1.127438	-0.149712
C	1.709151	-1.964960	-0.287577
C	-2.816076	1.090271	-0.367336
C	-2.199047	-1.905235	1.547513
C	0.020687	-2.788949	1.406558
C	2.071549	0.378694	-0.461781
C	-1.640750	1.937203	-0.157141
C	-1.226397	-2.773099	2.009797
C	3.450426	0.971835	-0.695919
C	-4.731536	0.384396	-0.779009
C	-0.981075	1.949556	1.071140
C	-1.210916	2.778106	-1.180855
C	4.645707	0.200316	-0.110194
C	0.096572	2.798127	1.269731
C	-0.127473	3.619654	-0.978229
C	0.526462	3.632712	0.246500
C	-6.151418	0.363466	-1.212538
H	-0.485247	-0.505309	-1.015366
H	2.464409	-2.024916	0.503173
H	1.833669	-2.852463	-0.912296
H	-3.165828	-1.868449	2.030151
H	1.348710	1.092544	-0.869061
H	1.886503	0.308823	0.613618
H	-1.437349	-3.423396	2.847288
H	-1.317400	1.313555	1.880051
H	-1.717566	2.768957	-2.136955
H	0.599660	2.808252	2.227335
H	0.206245	4.264964	-1.779881
H	1.367323	4.294724	0.404209
H	-6.359687	-1.554229	-0.512349
H	-7.770845	-0.865792	-1.233531

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	1.732198
F2	C23	1.353288
F3	C23	1.354853
F4	C27	1.330403
F5	C27	1.328819
F6	C27	1.331205
O7	C20	1.406546
O7	C16	1.408970
O8	C31	1.224508
N9	C17	1.352490
N9	C13	1.416142
N9	N10	1.328959
N10	C24	1.308370
N11	C24	1.344738
N11	C17	1.312041
N12	H44	1.006886
N12	H45	1.007959
N12	C31	1.332868
C13	C15	1.385347
C13	C18	1.384432
C14	C19	1.392309
C14	C16	1.509429
C14	C15	1.388826
C15	H32	1.081694
C16	H34	1.092447
C16	H33	1.095123
C17	C21	1.463853
C18	H35	1.081184
C18	C22	1.383092
C19	C22	1.385412
C20	C23	1.519190
C20	H36	1.094511
C20	H37	1.093438
C21	C25	1.394273
C21	C26	1.392791
C22	H38	1.081100
C23	C27	1.538510
C24	C31	1.484739
C25	H39	1.082566
C25	C28	1.385942
C26	C29	1.386762
C26	H40	1.082084
C28	H41	1.081760
C28	C30	1.388647
C29	H42	1.081868
C29	C30	1.388439
C30	H43	1.081748

Solvation input


CPCM Dielectric	-0.05603637Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56905620	Eh
Nuclear Repulsion	3380.73278326	Eh
Electronic Energy	-5442.30183946	Eh
One Electron Energy	-9557.43961279	Eh
Two Electron Energy	4115.13777333	Eh
Potential Energy	-4116.44928853	Eh
Kinetic Energy	2054.88023233	Eh
Virial Ratio	2.00325509
Dispersion correction	-0.026873069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.11690	35.06485	0.94796
y	5.60332	-7.78139	-2.17807
z	1.22713	1.01852	2.24564
μ [Debye]			8.30881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5690562	Eh
Final Single Point Energy	-2061.59592926
CPCM Dielectric	-0.05603637	Eh
Nuclear Repulsion	3380.73278326	Eh
Dispersion correction	-0.026873069	Eh

Report data

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