flupoxam_CONF24_water

Title:	flupoxam_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371696
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_CONF24_water
Cl	1.051429	-4.829290	1.148426
F	5.124519	0.861784	-1.517599
F	3.399979	0.547789	-2.813860
F	3.210331	1.670048	0.480562
F	1.763908	1.698111	-1.121641
F	3.542273	2.892897	-1.261500
O	2.254760	-1.057459	-0.780909
O	-6.162181	0.018687	-1.776071
N	-2.550761	-0.305039	0.058255
N	-3.703910	-0.506293	-0.573884
N	-3.437039	1.664092	-0.112715
N	-5.892998	2.221287	-1.316679
C	-1.682187	-1.397147	0.306876
C	0.519603	-2.358845	0.190704
C	-0.351461	-1.309636	-0.069629
C	1.977066	-2.287812	-0.162062
C	-2.394582	1.008858	0.343887
C	-2.185305	-2.532144	0.918172
C	0.001201	-3.495167	0.807500
C	3.626001	-0.803720	-0.887907
C	-1.271954	1.612150	1.061463
C	-1.332974	-3.594107	1.163439
C	3.807100	0.557916	-1.523851
C	-4.201073	0.700469	-0.657504
C	-0.806940	2.858332	0.644440
C	-0.686563	0.993494	2.165850
C	3.061981	1.725228	-0.840529
C	0.240175	3.471415	1.313618
C	0.362671	1.610202	2.828801
C	0.830875	2.846217	2.402738
C	-5.513613	0.944721	-1.303281
H	0.003144	-0.417411	-0.564709
H	2.574458	-2.400845	0.752256
H	2.249080	-3.120212	-0.823727
H	-3.224430	-2.592002	1.210538
H	4.120848	-0.815297	0.090111
H	4.136299	-1.540324	-1.522323
H	-1.708014	-4.488190	1.641730
H	-1.256560	3.343373	-0.211698
H	-1.055808	0.042473	2.526438
H	0.598950	4.435457	0.978533
H	0.810640	1.125509	3.685881
H	1.651146	3.323068	2.922783
H	-5.317800	2.944774	-0.917075
H	-6.770029	2.484898	-1.737824

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	1.731789
F2	C23	1.352024
F3	C23	1.352765
F4	C27	1.330539
F5	C27	1.328440
F6	C27	1.330920
O7	C16	1.404939
O7	C20	1.398619
O8	C31	1.225443
N9	C13	1.417368
N9	N10	1.330359
N9	C17	1.353626
N10	C24	1.307837
N11	C24	1.345032
N11	C17	1.313215
N12	C31	1.331816
N12	H45	1.007987
N12	H44	1.006961
C13	C15	1.385729
C13	C18	1.383846
C14	C16	1.501229
C14	C19	1.392984
C14	C15	1.388296
C15	H32	1.080238
C16	H33	1.098012
C16	H34	1.097580
C17	C21	1.462590
C18	H35	1.081130
C18	C22	1.383615
C19	C22	1.384379
C20	C23	1.513696
C20	H37	1.097940
C20	H36	1.096142
C21	C25	1.393957
C21	C26	1.394664
C22	H38	1.081111
C23	C27	1.544263
C24	C31	1.483054
C25	H39	1.081848
C25	C28	1.385684
C26	H40	1.082038
C26	C29	1.385902
C28	C30	1.387797
C28	H41	1.081840
C29	C30	1.388696
C29	H42	1.081753
C30	H43	1.081979

Solvation input


CPCM Dielectric	-0.05296135Eh
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	-2061.57023852	Eh
Nuclear Repulsion	3398.44169054	Eh
Electronic Energy	-5460.01192906	Eh
One Electron Energy	-9594.70965549	Eh
Two Electron Energy	4134.69772643	Eh
Potential Energy	-4116.45969076	Eh
Kinetic Energy	2054.88945224	Eh
Virial Ratio	2.00325117
Dispersion correction	-0.025039120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.41208	23.15646	2.74438
y	1.40284	-0.90124	0.50160
z	12.24084	-10.12327	2.11757
μ [Debye]			8.90257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57023852	Eh
Final Single Point Energy	-2061.59527764
CPCM Dielectric	-0.05296135	Eh
Nuclear Repulsion	3398.44169054	Eh
Dispersion correction	-0.025039120	Eh

Report data

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