flupoxam_CONF62_gas

Title:	flupoxam_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371922
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_CONF62_gas
Cl	1.095631	-4.140144	1.997765
F	3.728572	1.765432	0.684904
F	4.344896	-0.298497	0.311146
F	4.025438	0.183051	-2.418084
F	5.430992	1.462562	-1.405791
F	3.483985	2.217515	-1.948843
O	1.911036	-0.869815	-0.883978
O	-6.477738	1.483214	-1.842644
N	-2.894361	-0.255714	0.093646
N	-4.098728	-0.652668	-0.314375
N	-3.833277	1.529554	-0.718117
N	-6.609936	-0.734111	-1.383158
C	-1.947720	-1.195967	0.554002
C	0.296820	-2.069723	0.458233
C	-0.676424	-1.191575	0.005842
C	1.692880	-2.022557	-0.116632
C	-2.748555	1.074160	-0.146488
C	-2.296481	-2.114980	1.529356
C	-0.067418	-2.992469	1.433611
C	2.110709	0.307771	-0.156523
C	-1.574905	1.877124	0.209159
C	-1.348992	-3.026365	1.960650
C	3.577919	0.711632	-0.152321
C	-4.628695	0.446318	-0.798014
C	-0.942627	1.741708	1.443643
C	-1.113125	2.829446	-0.695820
C	4.146203	1.144819	-1.513626
C	0.144636	2.540073	1.760271
C	-0.015096	3.614796	-0.380796
C	0.618406	3.469870	0.845191
C	-5.996687	0.470586	-1.397354
H	-0.441869	-0.500443	-0.791468
H	2.428109	-2.120719	0.689794
H	1.848713	-2.874391	-0.783076
H	-3.294850	-2.122484	1.943991
H	1.515073	1.113129	-0.595028
H	1.792459	0.222203	0.889193
H	-1.600977	-3.757515	2.715870
H	-1.309751	1.027406	2.169339
H	-1.621489	2.951017	-1.642992
H	0.621856	2.439051	2.726007
H	0.343114	4.345239	-1.093595
H	1.472715	4.085819	1.091306
H	-6.148034	-1.554209	-1.034153
H	-7.523851	-0.821781	-1.789189

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	1.728615
F2	C23	1.354303
F3	C23	1.350339
F4	C27	1.325755
F5	C27	1.327882
F6	C27	1.333650
O7	C16	1.401865
O7	C20	1.398488
O8	C31	1.206279
N9	C17	1.359224
N9	C13	1.411429
N9	N10	1.332124
N10	C24	1.312456
N11	C24	1.346281
N11	C17	1.307962
N12	H44	1.003852
N12	H45	1.003886
N12	C31	1.351877
C13	C15	1.384447
C13	C18	1.384751
C14	C19	1.391220
C14	C16	1.510522
C14	C15	1.386725
C15	H32	1.080918
C16	H33	1.095683
C16	H34	1.092727
C17	C21	1.465841
C18	H35	1.081073
C18	C22	1.383609
C19	C22	1.386128
C20	H36	1.093467
C20	C23	1.521784
C20	H37	1.096415
C21	C26	1.392532
C21	C25	1.393579
C22	H38	1.080941
C23	C27	1.537449
C24	C31	1.493720
C25	H39	1.082424
C25	C28	1.385562
C26	H40	1.081826
C26	C29	1.386248
C28	H41	1.081938
C28	C30	1.387931
C29	H42	1.081639
C29	C30	1.387578
C30	H43	1.081577

Total SCF energy

	Value	Units
Total Energy	-2061.54046633	Eh
Nuclear Repulsion	3378.46504952	Eh
Electronic Energy	-5440.00551584	Eh
One Electron Energy	-9553.50908478	Eh
Two Electron Energy	4113.50356894	Eh
Potential Energy	-4116.48326514	Eh
Kinetic Energy	2054.94279881	Eh
Virial Ratio	2.00321063
Dispersion correction	-0.026648625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.96388	32.50959	0.54571
y	2.39865	-3.84411	-1.44547
z	6.43155	-5.17870	1.25285
μ [Debye]			5.05608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54046633	Eh
Final Single Point Energy	-2061.56711495
Nuclear Repulsion	3378.46504952	Eh
Dispersion correction	-0.026648625	Eh

Report data

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