flupoxam_CONF32_water

Title:	flupoxam_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371680
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_CONF32_water
Cl	1.810717	-3.462411	1.300314
F	3.383800	1.793904	0.376352
F	2.130515	0.241876	1.261302
F	5.484833	-0.071012	0.331430
F	4.252059	-1.387573	1.513169
F	4.724074	0.579388	2.237599
O	2.833978	-1.465255	-0.965955
O	-6.747992	-0.454217	0.352418
N	-2.731364	0.000312	-0.154754
N	-3.958011	-0.410703	0.160271
N	-4.050663	1.521745	-0.956492
N	-6.826656	1.510907	-0.772284
C	-1.615293	-0.801745	0.189308
C	0.490655	-1.818194	-0.401594
C	-0.599659	-1.023219	-0.729084
C	1.601850	-2.012893	-1.396517
C	-2.791978	1.175749	-0.824659
C	-1.568934	-1.382885	1.445768
C	0.512569	-2.411371	0.859023
C	2.910907	-0.064782	-0.957334
C	-1.658412	1.959590	-1.314817
C	-0.503979	-2.203010	1.775407
C	3.188100	0.453699	0.443901
C	-4.716836	0.528574	-0.340114
C	-0.535858	2.203048	-0.525560
C	-1.737178	2.506564	-2.594272
C	4.432252	-0.126260	1.146825
C	0.495397	2.986490	-1.019808
C	-0.697718	3.279841	-3.085815
C	0.420148	3.520786	-2.299422
C	-6.193999	0.478110	-0.217308
H	-0.650720	-0.589645	-1.719725
H	1.789135	-3.075027	-1.559958
H	1.303464	-1.585717	-2.359113
H	-2.356401	-1.208385	2.165596
H	3.713815	0.268192	-1.621126
H	1.990803	0.420392	-1.303449
H	-0.469915	-2.672957	2.748499
H	-0.470261	1.803243	0.478220
H	-2.607407	2.317574	-3.208767
H	1.358576	3.184431	-0.401245
H	-0.762584	3.694114	-4.083026
H	1.231358	4.126629	-2.681013
H	-6.321416	2.258860	-1.218588
H	-7.832218	1.566720	-0.731621

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	1.727603
F2	C23	1.356101
F3	C23	1.353329
F4	C27	1.332610
F5	C27	1.325741
F6	C27	1.331498
O7	C20	1.402611
O7	C16	1.415426
O8	C31	1.225043
N9	C17	1.354289
N9	N10	1.331479
N9	C13	1.416788
N10	C24	1.307074
N11	C17	1.312014
N11	C24	1.345398
N12	H44	1.006920
N12	H45	1.007930
N12	C31	1.332262
C13	C18	1.385123
C13	C15	1.387086
C14	C16	1.504172
C14	C19	1.393375
C14	C15	1.388531
C15	H32	1.082573
C16	H33	1.090833
C16	H34	1.094580
C17	C21	1.462749
C18	C22	1.383978
C18	H35	1.081067
C19	C22	1.384393
C20	H37	1.096258
C20	H36	1.093688
C20	C23	1.519578
C21	C26	1.393696
C21	C25	1.393674
C22	H38	1.081165
C23	C27	1.542196
C24	C31	1.483118
C25	H39	1.082461
C25	C28	1.386200
C26	H40	1.081952
C26	C29	1.385658
C28	H41	1.080222
C28	C30	1.388721
C29	H42	1.081785
C29	C30	1.387837
C30	H43	1.081998

Solvation input


CPCM Dielectric	-0.05408060Eh
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	-2061.56663568	Eh
Nuclear Repulsion	3430.84809791	Eh
Electronic Energy	-5492.41473359	Eh
One Electron Energy	-9658.88584710	Eh
Two Electron Energy	4166.47111352	Eh
Potential Energy	-4116.46089524	Eh
Kinetic Energy	2054.89425956	Eh
Virial Ratio	2.00324707
Dispersion correction	-0.026922690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.89637	32.13539	1.23902
y	13.37525	-11.18433	2.19092
z	-21.39631	18.80441	-2.59191
μ [Debye]			9.18334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56663568	Eh
Final Single Point Energy	-2061.59355837
CPCM Dielectric	-0.0540806	Eh
Nuclear Repulsion	3430.84809791	Eh
Dispersion correction	-0.026922690	Eh

Report data

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