flupoxam_CONF81_water

Title:	flupoxam_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371636
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_CONF81_water
Cl	1.232070	-3.989537	1.841079
F	3.700603	1.183968	-1.960594
F	3.466221	2.245046	-0.066977
F	4.444473	-0.038493	1.227304
F	5.761525	0.966480	-0.145077
F	4.845664	-0.895058	-0.712963
O	1.958081	-0.804654	-1.140329
O	-6.830862	-0.693712	-1.051663
N	-2.910248	-0.264137	-0.059808
N	-4.140251	-0.704525	-0.311015
N	-3.978741	1.474246	-0.787404
N	-6.653652	1.504368	-1.571737
C	-1.909842	-1.156570	0.396127
C	0.347541	-1.985257	0.253692
C	-0.658849	-1.142414	-0.199912
C	1.732112	-1.945857	-0.346306
C	-2.819090	1.055983	-0.339190
C	-2.204284	-2.035078	1.425176
C	0.031457	-2.875888	1.275951
C	2.075572	0.406668	-0.434880
C	-1.644191	1.901125	-0.119025
C	-1.225836	-2.912373	1.856230
C	3.451565	1.018056	-0.641054
C	-4.746295	0.369435	-0.746346
C	-0.985538	1.902168	1.109241
C	-1.223096	2.759605	-1.131664
C	4.647608	0.244349	-0.057707
C	0.080088	2.762815	1.321137
C	-0.150573	3.611762	-0.916329
C	0.499452	3.617983	0.310563
C	-6.176783	0.338895	-1.137866
H	-0.470208	-0.473931	-1.029032
H	2.476847	-2.022357	0.452852
H	1.879221	-2.808412	-1.000470
H	-3.179167	-2.040264	1.892462
H	1.350049	1.127854	-0.823578
H	1.883469	0.299024	0.635993
H	-1.440876	-3.610766	2.652969
H	-1.314962	1.248777	1.907025
H	-1.729125	2.756855	-2.088229
H	0.582610	2.766154	2.279019
H	0.176198	4.271708	-1.708887
H	1.330107	4.290039	0.479078
H	-6.075164	2.327555	-1.611545
H	-7.620145	1.585487	-1.846130

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	1.732355
F2	C23	1.353046
F3	C23	1.354726
F4	C27	1.331359
F5	C27	1.330383
F6	C27	1.329223
O7	C20	1.406685
O7	C16	1.408502
O8	C31	1.225368
N9	C13	1.416025
N9	N10	1.330396
N9	C17	1.352435
N10	C24	1.307743
N11	C24	1.345895
N11	C17	1.311728
N12	H44	1.006911
N12	H45	1.007959
N12	C31	1.331907
C13	C18	1.384707
C13	C15	1.385802
C14	C19	1.392173
C14	C16	1.509499
C14	C15	1.388871
C15	H32	1.081617
C16	H34	1.092508
C16	H33	1.095051
C17	C21	1.463942
C18	H35	1.081101
C18	C22	1.383045
C19	C22	1.385222
C20	C23	1.519756
C20	H36	1.094340
C20	H37	1.093279
C21	C25	1.393722
C21	C26	1.392748
C22	H38	1.081105
C23	C27	1.539297
C24	C31	1.483414
C25	H39	1.082543
C25	C28	1.386063
C26	C29	1.386667
C26	H40	1.082169
C28	H41	1.081701
C28	C30	1.388682
C29	H42	1.081876
C29	C30	1.388465
C30	H43	1.081686

Solvation input


CPCM Dielectric	-0.05301475Eh
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	-2061.56937941	Eh
Nuclear Repulsion	3379.43587239	Eh
Electronic Energy	-5441.00525180	Eh
One Electron Energy	-9554.96488166	Eh
Two Electron Energy	4113.95962986	Eh
Potential Energy	-4116.44536972	Eh
Kinetic Energy	2054.87599031	Eh
Virial Ratio	2.00325732
Dispersion correction	-0.026843038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.76584	35.03007	1.26423
y	11.10286	-9.14826	1.95459
z	-0.53959	1.48963	0.95004
μ [Debye]			6.39064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56937941	Eh
Final Single Point Energy	-2061.59622245
CPCM Dielectric	-0.05301475	Eh
Nuclear Repulsion	3379.43587239	Eh
Dispersion correction	-0.026843038	Eh

Report data

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