flupoxam_CONF187_water

Title:	flupoxam_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371715
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_CONF187_water
Cl	1.028115	-4.972226	-0.500780
F	5.211879	1.132408	0.577231
F	3.517719	1.380530	-0.778795
F	1.850128	1.784826	1.257186
F	3.623475	2.974391	1.501709
F	3.340987	1.211784	2.705271
O	2.294706	-0.837114	0.326380
O	-6.032717	2.201146	0.941494
N	-2.582972	-0.337092	-0.104952
N	-3.764032	-0.481224	0.487828
N	-3.480541	1.640329	-0.152039
N	-6.266135	0.027064	1.525765
C	-1.705406	-1.444835	-0.206711
C	0.514749	-2.357821	-0.037243
C	-0.358135	-1.283947	0.075707
C	1.985959	-2.202698	0.215169
C	-2.420443	0.948815	-0.498439
C	-2.218836	-2.677587	-0.573807
C	-0.017013	-3.595648	-0.388901
C	3.664083	-0.604345	0.486635
C	-1.259134	1.482504	-1.211716
C	-1.365831	-3.763842	-0.651349
C	3.889835	0.890274	0.426795
C	-4.267050	0.725181	0.440447
C	-0.706344	0.815497	-2.303981
C	-0.710583	2.691986	-0.791665
C	3.156477	1.728974	1.493254
C	0.395756	1.347767	-2.953708
C	0.391908	3.219700	-1.445916
C	0.949873	2.546605	-2.523641
C	-5.604787	1.055125	0.994017
H	0.012375	-0.319575	0.391270
H	2.271675	-2.742529	1.127970
H	2.551380	-2.653336	-0.610527
H	-3.268933	-2.800312	-0.798712
H	4.045933	-1.000699	1.434465
H	4.253337	-1.060777	-0.319991
H	-1.753588	-4.734179	-0.928458
H	-1.140287	-0.110668	-2.657985
H	-1.135472	3.213157	0.055891
H	0.818841	0.826969	-3.802175
H	0.818295	4.154958	-1.108761
H	1.811343	2.958112	-3.032679
H	-5.875008	-0.900324	1.549526
H	-7.181971	0.167617	1.922399

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	1.731986
F2	C23	1.352428
F3	C23	1.353613
F4	C27	1.328682
F5	C27	1.330121
F6	C27	1.330607
O7	C16	1.404462
O7	C20	1.398233
O8	C31	1.224437
N9	C13	1.416888
N9	N10	1.329310
N9	C17	1.354550
N10	C24	1.307932
N11	C17	1.312247
N11	C24	1.344296
N12	C31	1.333059
N12	H45	1.007884
N12	H44	1.006774
C13	C15	1.385924
C13	C18	1.384936
C14	C16	1.500744
C14	C19	1.392354
C14	C15	1.388485
C15	H32	1.080218
C16	H33	1.098297
C16	H34	1.097520
C17	C21	1.463635
C18	H35	1.080901
C18	C22	1.383322
C19	C22	1.384369
C20	C23	1.512756
C20	H36	1.096033
C20	H37	1.098270
C21	C26	1.392910
C21	C25	1.394101
C22	H38	1.081064
C23	C27	1.542260
C24	C31	1.484871
C25	H39	1.082316
C25	C28	1.385670
C26	H40	1.081897
C26	C29	1.386367
C28	C30	1.388962
C28	H41	1.081724
C29	H42	1.081752
C29	C30	1.387758
C30	H43	1.081937

Solvation input


CPCM Dielectric	-0.05597724Eh
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	-2061.56974029	Eh
Nuclear Repulsion	3391.77585279	Eh
Electronic Energy	-5453.34559308	Eh
One Electron Energy	-9581.45641260	Eh
Two Electron Energy	4128.11081952	Eh
Potential Energy	-4116.46239897	Eh
Kinetic Energy	2054.89265868	Eh
Virial Ratio	2.00324936
Dispersion correction	-0.024967429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.51272	23.73479	2.22207
y	-5.97691	2.01628	-3.96063
z	-10.63927	10.39779	-0.24148
μ [Debye]			11.55961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56974029	Eh
Final Single Point Energy	-2061.59470772
CPCM Dielectric	-0.05597724	Eh
Nuclear Repulsion	3391.77585279	Eh
Dispersion correction	-0.024967429	Eh

Report data

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