flupoxam_CONF223_water

Title:	flupoxam_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371702
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_CONF223_water
Cl	1.417289	-4.361555	0.936702
F	3.766537	1.420622	1.126052
F	5.025237	-0.052184	0.117969
F	4.248100	2.221104	-1.293221
F	2.222354	1.493518	-1.276437
F	3.784036	0.315936	-2.179193
O	2.858342	-1.756067	-0.215450
O	-6.526944	1.746729	-0.838289
N	-2.711766	-0.236438	0.126854
N	-3.966695	-0.595432	-0.124280
N	-3.772717	1.629428	-0.192449
N	-6.675445	-0.502973	-0.638437
C	-1.715111	-1.223495	0.321112
C	0.449852	-2.123491	-0.240380
C	-0.542282	-1.167510	-0.413943
C	1.725672	-2.013768	-1.027576
C	-2.601102	1.111442	0.093459
C	-1.929750	-2.240993	1.235542
C	0.222428	-3.138605	0.686009
C	2.791601	-0.633340	0.622119
C	-1.383990	1.870585	0.381477
C	-0.955374	-3.208424	1.412087
C	3.767298	0.445016	0.185559
C	-4.567118	0.551686	-0.311383
C	-0.570196	1.542766	1.464924
C	-1.065271	2.971416	-0.411254
C	3.497925	1.129934	-1.167628
C	0.552201	2.306365	1.744970
C	0.060415	3.729022	-0.127996
C	0.871881	3.397315	0.948099
C	-6.015562	0.655398	-0.622086
H	-0.386991	-0.376953	-1.137639
H	1.942888	-2.950331	-1.542617
H	1.595392	-1.248943	-1.797906
H	-2.842972	-2.285365	1.812939
H	1.790865	-0.199969	0.699441
H	3.084711	-0.927310	1.634700
H	-1.115444	-4.007613	2.122176
H	-0.818710	0.707572	2.106898
H	-1.691934	3.229885	-1.254494
H	1.172707	2.051580	2.593288
H	0.304982	4.577317	-0.753204
H	1.749568	3.990667	1.167593
H	-6.216354	-1.378237	-0.447137
H	-7.662905	-0.517812	-0.839392

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	1.728047
F2	C23	1.355114
F3	C23	1.354322
F4	C27	1.330108
F5	C27	1.330832
F6	C27	1.329555
O7	C16	1.417357
O7	C20	1.402317
O8	C31	1.224442
N9	C17	1.352827
N9	N10	1.329207
N9	C13	1.416100
N10	C24	1.308203
N11	C17	1.312530
N11	C24	1.344153
N12	H44	1.006701
N12	H45	1.007810
N12	C31	1.333243
C13	C18	1.384758
C13	C15	1.385268
C14	C16	1.503141
C14	C19	1.392973
C14	C15	1.388652
C15	H32	1.082973
C16	H33	1.090688
C16	H34	1.093315
C17	C21	1.463084
C18	H35	1.081356
C18	C22	1.384377
C19	C22	1.385381
C20	H36	1.093280
C20	H37	1.094373
C20	C23	1.518361
C21	C25	1.394125
C21	C26	1.393497
C22	H38	1.080996
C23	C27	1.540386
C24	C31	1.485019
C25	H39	1.082330
C25	C28	1.386104
C26	C29	1.386135
C26	H40	1.081927
C28	C30	1.388298
C28	H41	1.081474
C29	C30	1.387979
C29	H42	1.081805
C30	H43	1.081933

Solvation input


CPCM Dielectric	-0.05802599Eh
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	-2061.56735213	Eh
Nuclear Repulsion	3432.65300978	Eh
Electronic Energy	-5494.22036192	Eh
One Electron Energy	-9661.42374621	Eh
Two Electron Energy	4167.20338429	Eh
Potential Energy	-4116.46564869	Eh
Kinetic Energy	2054.89829656	Eh
Virial Ratio	2.00324544
Dispersion correction	-0.027782919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.47045	29.10434	0.63389
y	1.47405	-3.93460	-2.46054
z	6.06644	-5.08483	0.98161
μ [Debye]			6.92361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56735213	Eh
Final Single Point Energy	-2061.59513505
CPCM Dielectric	-0.05802599	Eh
Nuclear Repulsion	3432.65300978	Eh
Dispersion correction	-0.027782919	Eh

Report data

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