flupoxam_CONF244_water

Title:	flupoxam_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371694
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_CONF244_water
Cl	2.126110	-3.879094	-1.959236
F	3.486061	-0.846849	3.704301
F	4.682942	0.480315	2.449880
F	1.224171	0.514942	2.923918
F	2.441699	1.893957	1.799541
F	2.742185	1.683179	3.914936
O	3.306557	-0.295279	0.211438
O	-1.747034	2.925050	2.728920
N	-1.611907	0.424441	-0.460982
N	-1.407914	1.090921	0.671786
N	-3.275110	1.806969	-0.326653
N	-3.703772	3.586080	1.797200
C	-0.721435	-0.610201	-0.837237
C	1.555104	-1.373364	-1.070200
C	0.638561	-0.378354	-0.748481
C	3.027911	-1.068515	-0.935787
C	-2.736778	0.866772	-1.067843
C	-1.209102	-1.840602	-1.251164
C	1.053491	-2.594201	-1.509765
C	3.206995	-1.033899	1.400018
C	-3.250710	0.393714	-2.353874
C	-0.311359	-2.830189	-1.602941
C	3.471953	-0.108943	2.569669
C	-2.428191	1.907210	0.714684
C	-2.412776	0.258719	-3.460041
C	-4.607078	0.098864	-2.473973
C	2.448766	1.019726	2.798583
C	-2.928918	-0.179976	-4.669431
C	-5.116462	-0.342749	-3.685429
C	-4.278954	-0.486276	-4.783386
C	-2.592018	2.854814	1.844203
H	0.995293	0.589644	-0.422725
H	3.621817	-1.987181	-0.932021
H	3.356906	-0.474919	-1.790976
H	-2.271325	-2.039073	-1.291263
H	2.223786	-1.501770	1.526364
H	3.956067	-1.836212	1.435786
H	-0.677200	-3.793789	-1.928905
H	-1.362234	0.509714	-3.386614
H	-5.260951	0.200906	-1.617901
H	-2.275306	-0.277670	-5.525892
H	-6.169013	-0.578586	-3.769452
H	-4.678095	-0.833625	-5.727356
H	-4.368794	3.487391	1.047786
H	-3.898501	4.258987	2.522027

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	1.733057
F2	C23	1.353549
F3	C23	1.352061
F4	C27	1.330469
F5	C27	1.327560
F6	C27	1.331356
O7	C16	1.411263
O7	C20	1.402924
O8	C31	1.225420
N9	N10	1.330027
N9	C17	1.352506
N9	C13	1.415977
N10	C24	1.307338
N11	C24	1.345995
N11	C17	1.312682
N12	H44	1.006785
N12	C31	1.331524
N12	H45	1.008017
C13	C18	1.386738
C13	C15	1.382469
C14	C16	1.510020
C14	C19	1.391142
C14	C15	1.390539
C15	H32	1.081848
C16	H33	1.093931
C16	H34	1.091761
C17	C21	1.463484
C18	C22	1.381656
C18	H35	1.081349
C19	C22	1.388232
C20	H36	1.096160
C20	H37	1.098223
C20	C23	1.514539
C21	C25	1.394261
C21	C26	1.393232
C22	H38	1.081026
C23	C27	1.540522
C24	C31	1.483444
C25	C28	1.386175
C25	H39	1.082603
C26	C29	1.386405
C26	H40	1.082045
C28	C30	1.389029
C28	H41	1.081794
C29	C30	1.388355
C29	H42	1.081916
C30	H43	1.082148

Solvation input


CPCM Dielectric	-0.05611484Eh
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	-2061.56880280	Eh
Nuclear Repulsion	3348.30693118	Eh
Electronic Energy	-5409.87573398	Eh
One Electron Energy	-9495.68337286	Eh
Two Electron Energy	4085.80763888	Eh
Potential Energy	-4116.44428439	Eh
Kinetic Energy	2054.87548158	Eh
Virial Ratio	2.00325729
Dispersion correction	-0.024001501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.37603	30.25750	-2.11854
y	-2.21699	0.22697	-1.99002
z	-29.78873	26.23277	-3.55596
μ [Debye]			11.67381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5688028	Eh
Final Single Point Energy	-2061.59280431
CPCM Dielectric	-0.05611484	Eh
Nuclear Repulsion	3348.30693118	Eh
Dispersion correction	-0.024001501	Eh

Report data

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