bifenox_CONF10_octanol

Title:	bifenox_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365148
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_CONF10_octanol
Cl	-1.748950	1.761430	2.058684
Cl	-5.387884	-1.649122	0.052583
O	-0.808432	1.910579	-0.710842
O	2.655249	-2.368260	-0.844998
O	2.132320	-2.157628	1.323689
O	5.321500	1.139703	-0.325358
O	4.702747	-0.789882	0.342837
N	4.467726	0.326894	-0.064412
C	2.079274	-0.247215	-0.091065
C	0.453031	1.460821	-0.538169
C	3.084328	0.701380	-0.243342
C	0.757159	0.139177	-0.231548
C	1.464807	2.405170	-0.689775
C	2.778535	2.023789	-0.541302
C	-1.862217	1.056943	-0.534214
C	2.321739	-1.691509	0.232503
C	-2.424543	0.907114	0.727326
C	-2.390443	0.371417	-1.613471
C	-3.518845	0.079084	0.915517
C	-3.482310	-0.462813	-1.440793
C	-4.031962	-0.603032	-0.176142
C	2.919592	-3.765787	-0.685443
H	-0.023546	-0.601774	-0.114375
H	1.217464	3.433222	-0.918781
H	3.559930	2.762000	-0.650838
H	-1.947605	0.492990	-2.593668
H	-3.955953	-0.032817	1.898420
H	-3.892218	-0.997846	-2.285908
H	2.032675	-4.299937	-0.343881
H	3.740902	-3.935307	0.011370
H	3.201080	-4.128460	-1.670559

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	1.720115
Cl2	C21	1.727757
O3	C10	1.350329
O3	C15	1.367609
O4	C22	1.431229
O4	C16	1.315382
O5	C16	1.201596
O6	N8	1.207345
O7	N8	1.211724
N8	C11	1.444315
C9	C11	1.390379
C9	C16	1.499824
C9	C12	1.384566
C10	C12	1.390415
C10	C13	1.392290
C11	C14	1.389624
C12	H23	1.082699
C13	H24	1.081903
C13	C14	1.376000
C14	H25	1.080524
C15	C17	1.389296
C15	C18	1.383389
C17	C19	1.385116
C18	H26	1.082438
C18	C20	1.384894
C19	H27	1.081519
C19	C21	1.385746
C20	H28	1.080974
C20	C21	1.386045
C22	H29	1.090231
C22	H31	1.086840
C22	H30	1.090337

Solvation input


CPCM Dielectric	-0.02843445Eh
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	-1890.21139664	Eh
Nuclear Repulsion	2010.75032697	Eh
Electronic Energy	-3900.96172361	Eh
One Electron Energy	-6591.00315785	Eh
Two Electron Energy	2690.04143424	Eh
Potential Energy	-3775.35351844	Eh
Kinetic Energy	1885.14212180	Eh
Virial Ratio	2.00268907
Dispersion correction	-0.015530578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23898	-15.16433	-1.92535
y	-6.92712	7.12678	0.19966
z	-9.17550	7.25576	-1.91974
μ [Debye]			6.92947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.21139664	Eh
Final Single Point Energy	-1890.22692721
CPCM Dielectric	-0.02843445	Eh
Nuclear Repulsion	2010.75032697	Eh
Dispersion correction	-0.015530578	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License