bifenox_CONF5_octanol

Title:	bifenox_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365145
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_octanol
Cl	-1.743596	0.184440	2.348660
Cl	-5.987365	2.304338	-0.176074
O	-1.232504	-1.104401	-0.247721
O	4.095054	-2.328013	-0.994253
O	3.563705	-2.655534	1.156245
O	4.201279	1.883255	-0.818167
O	4.819936	0.103632	0.186439
N	3.976687	0.798405	-0.336975
C	2.362891	-1.047490	-0.115865
C	0.012644	-0.581088	-0.298786
C	2.621216	0.298786	-0.371144
C	1.052744	-1.479273	-0.073084
C	0.276872	0.755565	-0.569958
C	1.587190	1.191326	-0.600716
C	-2.318516	-0.274192	-0.241206
C	3.425195	-2.079364	0.110610
C	-2.691129	0.382610	0.926229
C	-3.079842	-0.130476	-1.387001
C	-3.821166	1.182382	0.953186
C	-4.217332	0.660176	-1.373789
C	-4.572846	1.312083	-0.203850
C	5.159346	-3.280039	-0.911793
H	0.825222	-2.519360	0.125196
H	-0.517107	1.467298	-0.751499
H	1.790095	2.235828	-0.789671
H	-2.786569	-0.647041	-2.291893
H	-4.106819	1.691013	1.863835
H	-4.812660	0.765650	-2.270040
H	4.789757	-4.266269	-0.630747
H	5.921140	-2.959294	-0.200723
H	5.592548	-3.327860	-1.906653

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	1.720581
Cl2	C21	1.728064
O3	C15	1.367008
O3	C10	1.351613
O4	C22	1.430339
O4	C16	1.315773
O5	C16	1.201877
O6	N8	1.207844
O7	N8	1.211503
N8	C11	1.445022
C9	C12	1.380128
C9	C11	1.394402
C9	C16	1.498180
C10	C13	1.389241
C10	C12	1.392654
C11	C14	1.385114
C12	H23	1.082988
C13	H24	1.081630
C13	C14	1.381219
C14	H25	1.080675
C15	C17	1.390372
C15	C18	1.383155
C17	C19	1.384682
C18	C20	1.385348
C18	H26	1.082441
C19	C21	1.385849
C19	H27	1.081473
C20	C21	1.385688
C20	H28	1.081113
C22	H29	1.090061
C22	H31	1.086139
C22	H30	1.090334

Solvation input


CPCM Dielectric	-0.02810781Eh
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	-1890.21146411	Eh
Nuclear Repulsion	1981.52895423	Eh
Electronic Energy	-3871.74041834	Eh
One Electron Energy	-6532.51535172	Eh
Two Electron Energy	2660.77493338	Eh
Potential Energy	-3775.35317824	Eh
Kinetic Energy	1885.14171413	Eh
Virial Ratio	2.00268932
Dispersion correction	-0.015383831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.16404	-19.25406	-2.09002
y	-10.30305	10.02122	-0.28183
z	-9.42514	7.70092	-1.72422
μ [Debye]			6.92404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1890.21146411	Eh
Final Single Point Energy	-1890.22684794
CPCM Dielectric	-0.02810781	Eh
Nuclear Repulsion	1981.52895423	Eh
Dispersion correction	-0.015383831	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License