flupoxam_CONF208_gas

Title:	flupoxam_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371967
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_CONF208_gas
Cl	1.779819	-3.425525	1.631092
F	4.873799	0.131845	-1.158607
F	3.621315	1.899925	-0.906107
F	2.776876	0.806731	1.551278
F	4.840898	1.386259	1.341910
F	4.308863	-0.695943	1.326602
O	2.642905	-1.496181	-0.858777
O	-6.907231	1.282432	-0.966688
N	-2.832580	-0.149676	-0.011867
N	-4.091150	-0.561684	0.147815
N	-4.056258	1.424527	-0.878244
N	-6.833872	-0.693849	0.144546
C	-1.748243	-0.971221	0.365451
C	0.372074	-1.991662	-0.182820
C	-0.733611	-1.233520	-0.542760
C	1.485167	-2.231574	-1.168947
C	-2.825527	1.064954	-0.621461
C	-1.696786	-1.504020	1.642374
C	0.424846	-2.493653	1.116876
C	2.526405	-0.136243	-1.139694
C	-1.634939	1.866582	-0.907354
C	-0.608165	-2.273257	2.014319
C	3.741604	0.586754	-0.590211
C	-4.792023	0.410302	-0.388905
C	-0.598535	1.992955	0.015816
C	-1.571651	2.565156	-2.110009
C	3.927164	0.509159	0.939279
C	0.495966	2.791434	-0.273334
C	-0.467245	3.349438	-2.400887
C	0.570928	3.459233	-1.487417
C	-6.284191	0.391547	-0.443603
H	-0.800564	-0.839887	-1.549787
H	1.780320	-3.281194	-1.165109
H	1.127865	-1.998055	-2.181262
H	-2.498397	-1.314996	2.342951
H	2.488873	0.056726	-2.222581
H	1.626469	0.314567	-0.705609
H	-0.554736	-2.691401	3.009570
H	-0.650541	1.488315	0.972029
H	-2.394298	2.493038	-2.808917
H	1.288461	2.897139	0.454046
H	-0.421337	3.881747	-3.341355
H	1.431504	4.074262	-1.713445
H	-6.265767	-1.420644	0.540408
H	-7.832111	-0.800448	0.137802

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	1.723008
F2	C23	1.346062
F3	C23	1.355979
F4	C27	1.336508
F5	C27	1.329032
F6	C27	1.322113
O7	C20	1.393527
O7	C16	1.406188
O8	C31	1.206430
N9	C17	1.359037
N9	C13	1.411769
N9	N10	1.333884
N10	C24	1.313030
N11	C17	1.307643
N11	C24	1.345160
N12	H45	1.003937
N12	H44	1.003833
N12	C31	1.351352
C13	C18	1.384578
C13	C15	1.386768
C14	C19	1.394270
C14	C16	1.506313
C14	C15	1.388119
C15	H32	1.083297
C16	H33	1.090336
C16	H34	1.098625
C17	C21	1.463503
C18	C22	1.383895
C18	H35	1.081258
C19	C22	1.386034
C20	H37	1.096150
C20	H36	1.100586
C20	C23	1.517025
C21	C26	1.392261
C21	C25	1.393681
C22	H38	1.080844
C23	C27	1.542658
C24	C31	1.493288
C25	H39	1.082455
C25	C28	1.385319
C26	C29	1.385432
C26	H40	1.081860
C28	H41	1.080881
C28	C30	1.387650
C29	H42	1.081638
C29	C30	1.387186
C30	H43	1.081638

Total SCF energy

	Value	Units
Total Energy	-2061.53898980	Eh
Nuclear Repulsion	3424.25262365	Eh
Electronic Energy	-5485.79161344	Eh
One Electron Energy	-9645.27841084	Eh
Two Electron Energy	4159.48679739	Eh
Potential Energy	-4116.47838389	Eh
Kinetic Energy	2054.93939410	Eh
Virial Ratio	2.00321158
Dispersion correction	-0.027021819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.55634	33.08024	0.52390
y	3.70670	-5.01566	-1.30896
z	-11.60795	11.79552	0.18758
μ [Debye]			3.61528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5389898	Eh
Final Single Point Energy	-2061.56601161
Nuclear Repulsion	3424.25262365	Eh
Dispersion correction	-0.027021819	Eh

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