flupoxam_CONF489_water

Title:	flupoxam_CONF489_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371659
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_CONF489_water
Cl	0.932103	-4.933284	-0.356350
F	3.480094	1.348524	-0.690954
F	2.357731	1.790673	1.118137
F	4.603974	1.672413	2.600638
F	4.824122	2.980652	0.906074
F	5.766348	1.041189	0.898283
O	1.985395	-0.722780	0.395849
O	-6.500559	1.930378	0.611987
N	-2.878133	-0.442421	-0.202681
N	-4.114015	-0.659136	0.237535
N	-3.836497	1.506715	-0.233710
N	-6.756198	-0.293138	0.952504
C	-1.950370	-1.511289	-0.254227
C	0.288429	-2.337701	0.077211
C	-0.638173	-1.304746	0.138774
C	1.721293	-2.102960	0.463370
C	-2.719800	0.871098	-0.496179
C	-2.379327	-2.757343	-0.682247
C	-0.162303	-3.591393	-0.326811
C	3.248116	-0.382822	0.894797
C	-1.510235	1.483998	-1.046892
C	-1.478557	-3.806335	-0.701723
C	3.418031	1.100674	0.638878
C	-4.652344	0.532168	0.204019
C	-0.837069	0.910771	-2.124214
C	-1.041091	2.672290	-0.491713
C	4.679548	1.712047	1.273832
C	0.304320	1.514636	-2.626243
C	0.100615	3.272767	-0.999528
C	0.777208	2.693093	-2.063688
C	-6.056924	0.789138	0.609896
H	-0.329907	-0.335748	0.503316
H	1.899976	-2.486609	1.476854
H	2.392711	-2.651150	-0.207822
H	-3.401184	-2.918734	-0.995336
H	3.329076	-0.593836	1.968095
H	4.050533	-0.931095	0.387999
H	-1.803277	-4.786925	-1.020650
H	-1.205726	0.000539	-2.579044
H	-1.560798	3.119955	0.345136
H	0.822324	1.066385	-3.463410
H	0.463489	4.192008	-0.559551
H	1.667675	3.162926	-2.459534
H	-6.350119	-1.214285	0.935201
H	-7.716825	-0.199829	1.243003

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	1.731840
F2	C23	1.354155
F3	C23	1.352784
F4	C27	1.329547
F5	C27	1.328724
F6	C27	1.331248
O7	C20	1.399637
O7	C16	1.406842
O8	C31	1.224437
N9	N10	1.329722
N9	C13	1.416291
N9	C17	1.355191
N10	C24	1.307718
N11	C24	1.344230
N11	C17	1.311454
N12	H45	1.007919
N12	H44	1.006832
N12	C31	1.333299
C13	C18	1.385589
C13	C15	1.385269
C14	C19	1.392170
C14	C16	1.502438
C14	C15	1.389020
C15	H32	1.080220
C16	H33	1.098300
C16	H34	1.096272
C17	C21	1.463550
C18	H35	1.080862
C18	C22	1.382805
C19	C22	1.385382
C20	C23	1.514967
C20	H36	1.096836
C20	H37	1.096048
C21	C26	1.392967
C21	C25	1.393687
C22	H38	1.081071
C23	C27	1.538951
C24	C31	1.484458
C25	H39	1.082266
C25	C28	1.385444
C26	H40	1.082042
C26	C29	1.386341
C28	C30	1.388831
C28	H41	1.081714
C29	H42	1.081786
C29	C30	1.387889
C30	H43	1.081836

Solvation input


CPCM Dielectric	-0.05727898Eh
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	-2061.56900951	Eh
Nuclear Repulsion	3328.72429352	Eh
Electronic Energy	-5390.29330303	Eh
One Electron Energy	-9455.31399562	Eh
Two Electron Energy	4065.02069258	Eh
Potential Energy	-4116.45452486	Eh
Kinetic Energy	2054.88551535	Eh
Virial Ratio	2.00325249
Dispersion correction	-0.024256413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.15742	30.43164	2.27422
y	-5.93641	2.14252	-3.79389
z	-8.30649	8.48200	0.17551
μ [Debye]			11.25201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56900951	Eh
Final Single Point Energy	-2061.59326592
CPCM Dielectric	-0.05727898	Eh
Nuclear Repulsion	3328.72429352	Eh
Dispersion correction	-0.024256413	Eh

Report data

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