flupoxam_CONF427_water

Title:	flupoxam_CONF427_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371671
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_CONF427_water
Cl	1.727182	-3.242570	1.508131
F	5.593062	0.449032	-0.741822
F	3.804634	1.680116	-0.554035
F	4.480058	-1.074440	1.478518
F	3.131898	0.592266	1.718941
F	5.257674	0.909709	1.773861
O	2.251693	-0.659739	-0.630418
O	-7.120679	1.301674	-0.847269
N	-3.057622	-0.224952	-0.115081
N	-4.303857	-0.659659	0.031442
N	-4.300657	1.417908	-0.796921
N	-7.064543	-0.768436	0.067733
C	-1.953129	-1.039531	0.229305
C	0.270757	-1.811351	-0.274365
C	-0.881483	-1.132467	-0.641860
C	1.477644	-1.723268	-1.154437
C	-3.060152	1.037164	-0.605507
C	-1.928257	-1.685679	1.454250
C	0.298564	-2.428614	0.973968
C	3.549241	-0.595004	-1.149129
C	-1.859403	1.835275	-0.864673
C	-0.799814	-2.400217	1.818809
C	4.302821	0.437385	-0.341287
C	-5.015864	0.353824	-0.391204
C	-0.820788	1.899781	0.064359
C	-1.749921	2.528932	-2.067575
C	4.288519	0.209394	1.187898
C	0.326674	2.620707	-0.224416
C	-0.603335	3.257876	-2.347389
C	0.439668	3.297815	-1.432119
C	-6.500143	0.339381	-0.412274
H	-0.917885	-0.652291	-1.611367
H	2.047964	-2.657871	-1.158682
H	1.179696	-1.515546	-2.187196
H	-2.766020	-1.622028	2.134945
H	4.068565	-1.557883	-1.079828
H	3.565920	-0.287640	-2.202993
H	-0.770073	-2.900866	2.776674
H	-0.902988	1.391377	1.016309
H	-2.550692	2.486340	-2.794290
H	1.130417	2.656399	0.498865
H	-0.523426	3.787822	-3.287253
H	1.337303	3.858110	-1.658598
H	-6.517084	-1.539063	0.414825
H	-8.068276	-0.859565	0.085611

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	1.728816
F2	C23	1.351031
F3	C23	1.355667
F4	C27	1.330179
F5	C27	1.329048
F6	C27	1.331561
O7	C20	1.398886
O7	C16	1.415924
O8	C31	1.224865
N9	C17	1.354053
N9	C13	1.414937
N9	N10	1.327984
N10	C24	1.308714
N11	C17	1.311662
N11	C24	1.344768
N12	H45	1.008020
N12	H44	1.007001
N12	C31	1.332746
C13	C18	1.385141
C13	C15	1.384193
C14	C19	1.392883
C14	C16	1.496283
C14	C15	1.386937
C15	H32	1.082515
C16	H33	1.094882
C16	H34	1.094766
C17	C21	1.464905
C18	C22	1.384504
C18	H35	1.081316
C19	C22	1.386000
C20	H36	1.096192
C20	H37	1.097898
C20	C23	1.512058
C21	C26	1.392882
C21	C25	1.394985
C22	H38	1.081221
C23	C27	1.546154
C24	C31	1.484499
C25	H39	1.082331
C25	C28	1.385566
C26	C29	1.387197
C26	H40	1.082203
C28	H41	1.081856
C28	C30	1.389169
C29	H42	1.081930
C29	C30	1.388225
C30	H43	1.082115

Solvation input


CPCM Dielectric	-0.05802855Eh
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	-2061.56715466	Eh
Nuclear Repulsion	3380.09824199	Eh
Electronic Energy	-5441.66539665	Eh
One Electron Energy	-9558.02439068	Eh
Two Electron Energy	4116.35899403	Eh
Potential Energy	-4116.47094401	Eh
Kinetic Energy	2054.90378935	Eh
Virial Ratio	2.00324267
Dispersion correction	-0.025299245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.39355	34.28603	1.89248
y	2.52292	-5.55120	-3.02829
z	-14.02663	13.75137	-0.27526
μ [Debye]			9.10368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56715466	Eh
Final Single Point Energy	-2061.59245391
CPCM Dielectric	-0.05802855	Eh
Nuclear Repulsion	3380.09824199	Eh
Dispersion correction	-0.025299245	Eh

Report data

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