bifenox_CONF7_octanol

Title:	bifenox_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365143
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_CONF7_octanol
Cl	-2.584353	2.231934	1.921150
Cl	-5.399264	-1.691265	-0.440732
O	-0.733263	1.834916	-0.277252
O	2.614426	-2.513945	-0.425866
O	2.557244	-1.987134	1.751108
O	5.379707	1.011169	-0.784851
O	4.868171	-0.863291	0.095366
N	4.575636	0.229814	-0.337291
C	2.217084	-0.290190	0.119298
C	0.538907	1.380047	-0.277294
C	3.182771	0.613424	-0.313236
C	0.890189	0.103086	0.148252
C	1.511015	2.279432	-0.701948
C	2.833166	1.895679	-0.715099
C	-1.784861	0.967041	-0.315825
C	2.516095	-1.683348	0.589357
C	-2.763927	1.072156	0.663327
C	-1.928510	0.039941	-1.336455
C	-3.887177	0.260636	0.626867
C	-3.037092	-0.786828	-1.376381
C	-4.007240	-0.668151	-0.392927
C	2.900050	-3.883600	-0.126116
H	0.138186	-0.593161	0.497880
H	1.228179	3.273870	-1.020281
H	3.585637	2.597659	-1.044133
H	-1.175096	-0.036073	-2.110736
H	-4.647987	0.351836	1.390061
H	-3.141348	-1.508718	-2.174356
H	2.961073	-4.389884	-1.085187
H	2.106430	-4.333388	0.470314
H	3.851555	-3.983050	0.396430

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	1.720305
Cl2	C21	1.728230
O3	C10	1.351045
O3	C15	1.364021
O4	C22	1.430869
O4	C16	1.315385
O5	C16	1.201518
O6	N8	1.207210
O7	N8	1.211465
N8	C11	1.444925
C9	C11	1.391458
C9	C16	1.500417
C9	C12	1.384252
C10	C12	1.391085
C10	C13	1.390762
C11	C14	1.388487
C12	H23	1.082824
C13	H24	1.081776
C13	C14	1.376780
C14	H25	1.080394
C15	C17	1.388653
C15	C18	1.386303
C17	C19	1.386212
C18	C20	1.383508
C18	H26	1.083015
C19	H27	1.081487
C19	C21	1.384572
C20	H28	1.081091
C20	C21	1.386526
C22	H31	1.090095
C22	H29	1.086216
C22	H30	1.089895

Solvation input


CPCM Dielectric	-0.02874478Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1890.21074297	Eh
Nuclear Repulsion	1988.32442830	Eh
Electronic Energy	-3878.53517127	Eh
One Electron Energy	-6545.85555050	Eh
Two Electron Energy	2667.32037923	Eh
Potential Energy	-3775.35228009	Eh
Kinetic Energy	1885.14153712	Eh
Virial Ratio	2.00268903
Dispersion correction	-0.015105792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.37165	-17.14942	-1.77777
y	-8.66212	8.60480	-0.05732
z	-6.50811	4.86833	-1.63978
μ [Debye]			6.14917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.21074297	Eh
Final Single Point Energy	-1890.22584876
CPCM Dielectric	-0.02874478	Eh
Nuclear Repulsion	1988.3244283	Eh
Dispersion correction	-0.015105792	Eh

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