bifenox_CONF5_water

Title:	bifenox_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365136
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_CONF5_water
Cl	-1.675507	0.177800	2.301201
Cl	-5.975128	2.299862	-0.120726
O	-1.225503	-1.115523	-0.309044
O	4.085756	-2.345848	-0.985976
O	3.583474	-2.597219	1.182318
O	4.185680	1.937544	-0.741975
O	4.825208	0.111932	0.159857
N	3.969526	0.827436	-0.315861
C	2.368630	-1.029775	-0.125273
C	0.018877	-0.581631	-0.337867
C	2.618982	0.321087	-0.363087
C	1.062281	-1.474006	-0.107469
C	0.274328	0.760262	-0.591116
C	1.580459	1.207567	-0.598815
C	-2.314720	-0.283790	-0.273356
C	3.432250	-2.055480	0.117443
C	-2.656923	0.374810	0.901941
C	-3.103356	-0.142172	-1.400076
C	-3.784132	1.176796	0.955721
C	-4.239787	0.649206	-1.359493
C	-4.564010	1.304450	-0.182601
C	5.137969	-3.312760	-0.887415
H	0.841528	-2.517924	0.076280
H	-0.522959	1.466480	-0.778150
H	1.774814	2.255657	-0.774279
H	-2.832984	-0.659706	-2.311008
H	-4.045229	1.688441	1.871800
H	-4.856754	0.753387	-2.240718
H	4.743968	-4.295314	-0.629886
H	5.883534	-3.011051	-0.152559
H	5.595779	-3.353361	-1.870814

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	1.720441
Cl2	C21	1.727984
O3	C15	1.370929
O3	C10	1.354383
O4	C22	1.432405
O4	C16	1.314883
O5	C16	1.204288
O6	N8	1.208568
O7	N8	1.212619
N8	C11	1.443118
C9	C12	1.379930
C9	C11	1.394295
C9	C16	1.497421
C10	C13	1.389269
C10	C12	1.392160
C11	C14	1.385621
C12	H23	1.082710
C13	H24	1.081384
C13	C14	1.380623
C14	H25	1.080303
C15	C17	1.390029
C15	C18	1.382570
C17	C19	1.384440
C18	C20	1.385425
C18	H26	1.082007
C19	C21	1.385742
C19	H27	1.081274
C20	C21	1.385475
C20	H28	1.080768
C22	H29	1.089482
C22	H31	1.085501
C22	H30	1.089453

Solvation input


CPCM Dielectric	-0.03397950Eh
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	-1890.20370318	Eh
Nuclear Repulsion	1983.73354880	Eh
Electronic Energy	-3873.93725197	Eh
One Electron Energy	-6536.95227101	Eh
Two Electron Energy	2663.01501904	Eh
Potential Energy	-3775.33828104	Eh
Kinetic Energy	1885.13457786	Eh
Virial Ratio	2.00268900
Dispersion correction	-0.015401668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89566	-19.12820	-2.23254
y	-10.41705	10.09157	-0.32549
z	-9.39248	7.53669	-1.85579
μ [Debye]			7.42541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.20370318	Eh
Final Single Point Energy	-1890.21910484
CPCM Dielectric	-0.0339795	Eh
Nuclear Repulsion	1983.7335488	Eh
Dispersion correction	-0.015401668	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License