flupoxam_CONF250_water

Title:	flupoxam_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371692
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_CONF250_water
Cl	1.465360	-3.846342	1.119959
F	4.784154	-0.146780	-1.131517
F	3.334049	1.472116	-1.033552
F	5.005629	-0.136270	1.580474
F	3.530665	1.432444	1.725858
F	5.377957	1.783100	0.678497
O	2.102322	-0.873440	-1.417930
O	-7.050719	-0.642909	-0.198995
N	-3.006030	-0.223265	-0.169428
N	-4.262993	-0.650146	-0.081250
N	-4.207480	1.483140	-0.749786
N	-6.993478	1.522578	-0.863286
C	-1.930708	-1.100382	0.115816
C	0.198087	-2.056981	-0.499313
C	-0.879747	-1.220418	-0.775147
C	1.351775	-2.073472	-1.468400
C	-2.975920	1.069937	-0.565308
C	-1.948555	-1.831413	1.293820
C	0.167039	-2.781318	0.689414
C	2.686084	-0.630702	-0.163993
C	-1.768955	1.878108	-0.738252
C	-0.897630	-2.682747	1.574345
C	3.792285	0.381574	-0.375950
C	-4.949422	0.403957	-0.439651
C	-1.663556	2.702656	-1.856028
C	-0.739437	1.852637	0.202101
C	4.439966	0.876445	0.928940
C	-0.529614	3.478406	-2.041703
C	0.390021	2.631693	0.011724
C	0.500569	3.439902	-1.112435
C	-6.431950	0.374890	-0.487056
H	-0.888437	-0.666527	-1.705821
H	1.999972	-2.937819	-1.302119
H	0.970132	-2.140745	-2.487000
H	-2.767900	-1.737800	1.993156
H	1.956155	-0.239921	0.554386
H	3.127301	-1.536259	0.268096
H	-0.901595	-3.255988	2.490751
H	-2.460611	2.727013	-2.587544
H	-0.820391	1.239355	1.090383
H	-0.451028	4.111135	-2.915705
H	1.181771	2.611908	0.747751
H	1.385165	4.045286	-1.259506
H	-6.436335	2.328832	-1.093981
H	-7.996145	1.596877	-0.934848

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	1.733575
F2	C23	1.354195
F3	C23	1.353404
F4	C27	1.330437
F5	C27	1.330805
F6	C27	1.328372
O7	C16	1.416314
O7	C20	1.404300
O8	C31	1.225467
N9	N10	1.330398
N9	C13	1.416692
N9	C17	1.352775
N10	C24	1.307964
N11	C24	1.345845
N11	C17	1.312063
N12	H44	1.006814
N12	H45	1.007960
N12	C31	1.331935
C13	C18	1.386513
C13	C15	1.383019
C14	C19	1.392372
C14	C16	1.506784
C14	C15	1.391994
C15	H32	1.083063
C16	H33	1.093117
C16	H34	1.089827
C17	C21	1.462810
C18	H35	1.081277
C18	C22	1.381270
C19	C22	1.387926
C20	H36	1.096164
C20	H37	1.096087
C20	C23	1.514368
C21	C26	1.394568
C21	C25	1.392987
C22	H38	1.080935
C23	C27	1.538547
C24	C31	1.483570
C25	C28	1.386394
C25	H39	1.082130
C26	H40	1.082457
C26	C29	1.385225
C28	H41	1.081851
C28	C30	1.387912
C29	H42	1.081201
C29	C30	1.388941
C30	H43	1.081956

Solvation input


CPCM Dielectric	-0.05393096Eh
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	-2061.56829729	Eh
Nuclear Repulsion	3365.23497440	Eh
Electronic Energy	-5426.80327169	Eh
One Electron Energy	-9527.08571244	Eh
Two Electron Energy	4100.28244075	Eh
Potential Energy	-4116.44811026	Eh
Kinetic Energy	2054.87981296	Eh
Virial Ratio	2.00325493
Dispersion correction	-0.025938918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.69093	34.98022	1.28928
y	6.59027	-5.44331	1.14697
z	-9.08754	9.10478	0.01723
μ [Debye]			4.38641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56829729	Eh
Final Single Point Energy	-2061.59423621
CPCM Dielectric	-0.05393096	Eh
Nuclear Repulsion	3365.2349744	Eh
Dispersion correction	-0.025938918	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License