bifenox_CONF9_water

Title:	bifenox_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365132
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H9Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
bifenox_CONF9_water
Cl	-2.724785	0.379714	2.639461
Cl	-5.822390	1.934358	-1.469881
O	-1.008578	-0.704718	0.555648
O	4.007532	-2.425529	-0.682503
O	3.965370	-2.232145	1.549673
O	5.093072	0.110549	-0.101147
O	4.415201	1.915623	-1.014707
N	4.211192	0.856963	-0.469583
C	2.571680	-0.835679	0.223579
C	0.238644	-0.267703	0.269340
C	2.846757	0.451572	-0.234529
C	1.262578	-1.187233	0.480985
C	0.518549	1.016875	-0.181997
C	1.828754	1.371716	-0.431409
C	-2.099199	-0.045762	0.056682
C	3.615121	-1.885931	0.451409
C	-3.018909	0.489355	0.947564
C	-2.328457	0.037451	-1.306994
C	-4.175780	1.096556	0.484741
C	-3.471694	0.653324	-1.783980
C	-4.385672	1.174986	-0.881569
C	5.022308	-3.434155	-0.606690
H	1.021506	-2.182861	0.831429
H	-0.263118	1.749040	-0.330227
H	2.046158	2.375767	-0.765533
H	-1.614410	-0.385921	-2.001753
H	-4.892318	1.505185	1.183522
H	-3.646171	0.714818	-2.848702
H	5.223773	-3.728871	-1.631512
H	4.677469	-4.299227	-0.041995
H	5.932829	-3.040410	-0.156467

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	C17	1.720769
Cl2	C21	1.728269
O3	C10	1.352227
O3	C15	1.368446
O4	C22	1.432775
O4	C16	1.315640
O5	C16	1.203629
O6	N8	1.212679
O7	N8	1.208115
N8	C11	1.442663
C9	C12	1.379709
C9	C11	1.393752
C9	C16	1.497900
C10	C13	1.390033
C10	C12	1.392397
C11	C14	1.386274
C12	H23	1.082683
C13	H24	1.081222
C13	C14	1.380129
C14	H25	1.080288
C15	C18	1.385314
C15	C17	1.387763
C17	C19	1.386091
C18	C20	1.383404
C18	H26	1.082496
C19	H27	1.081064
C19	C21	1.384561
C20	C21	1.386302
C20	H28	1.080674
C22	H31	1.089396
C22	H29	1.085222
C22	H30	1.089102

Solvation input


CPCM Dielectric	-0.03480867Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1890.20343061	Eh
Nuclear Repulsion	1959.52541955	Eh
Electronic Energy	-3849.72885016	Eh
One Electron Energy	-6488.24610444	Eh
Two Electron Energy	2638.51725428	Eh
Potential Energy	-3775.34180723	Eh
Kinetic Energy	1885.13837662	Eh
Virial Ratio	2.00268683
Dispersion correction	-0.014957039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.54400	-21.60038	-2.05638
y	-10.28108	9.83214	-0.44894
z	-7.03793	5.41173	-1.62620
μ [Debye]			6.76079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.20343061	Eh
Final Single Point Energy	-1890.21838765
CPCM Dielectric	-0.03480867	Eh
Nuclear Repulsion	1959.52541955	Eh
Dispersion correction	-0.014957039	Eh

Report data

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