bixafen_CONF5_octanol

Title:	bixafen_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423314
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF5_octanol
Cl	2.132822	3.491875	-1.918088
Cl	0.847782	4.748738	0.663907
F	4.903494	-3.248474	0.265151
F	-1.593523	-0.202967	-2.244711
F	-1.388975	1.156071	-0.554434
O	-1.547760	-3.506933	0.782412
N	-0.361562	-1.620625	0.319236
N	-4.907853	-1.162431	0.352008
N	-4.412046	-0.198326	-0.409469
C	1.984411	-1.124529	0.390712
C	0.958847	-2.084488	0.352423
C	-2.763888	-1.582754	0.251408
C	1.687851	0.326309	0.459657
C	-3.117540	-0.425866	-0.483108
C	-1.510421	-2.327576	0.470805
C	-3.969641	-2.019562	0.762535
C	3.313577	-1.526739	0.347858
C	1.300665	-3.436191	0.292400
C	1.996827	1.145603	-0.619473
C	1.116718	0.890617	1.597940
C	3.616652	-2.869890	0.290946
C	2.629442	-3.829729	0.264350
C	-2.309548	0.492481	-1.321722
C	-6.322835	-1.215615	0.646650
C	1.741811	2.506182	-0.562605
C	0.861430	2.249031	1.656161
C	1.171645	3.061509	0.576808
H	-0.456921	-0.623030	0.207774
H	-4.201729	-2.867043	1.387133
H	4.105133	-0.788636	0.375080
H	0.539864	-4.197693	0.256762
H	2.431420	0.721651	-1.515096
H	0.879388	0.271551	2.453376
H	-2.928068	1.233265	-1.828303
H	2.881751	-4.880738	0.217035
H	-6.749460	-2.147490	0.281945
H	-6.490340	-1.138057	1.718657
H	-6.808168	-0.382557	0.148629
H	0.424058	2.680510	2.545938

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	C25	1.720992
Cl2	C27	1.720237
F3	C21	1.341623
F4	C23	1.359503
F5	C23	1.369868
O6	C15	1.220400
N7	C15	1.357435
N7	H28	1.008322
N7	C11	1.399911
N8	C16	1.335458
N8	C24	1.446311
N8	N9	1.324828
N9	C14	1.316413
C10	C17	1.389349
C10	C11	1.405265
C10	C13	1.482441
C11	C18	1.395544
C12	C15	1.474474
C12	C16	1.380541
C12	C14	1.415264
C13	C20	1.392955
C13	C19	1.389687
C14	C23	1.483066
C16	H29	1.078059
C17	H30	1.082635
C17	C21	1.378096
C18	H31	1.077021
C18	C22	1.386112
C19	C25	1.385439
C19	H32	1.082011
C20	H33	1.082284
C20	C26	1.383420
C21	C22	1.377164
C22	H35	1.081905
C23	H34	1.089932
C24	H37	1.087783
C24	H36	1.087846
C24	H38	1.085154
C25	C27	1.389870
C26	C27	1.386130
C26	H39	1.081282

Solvation input


CPCM Dielectric	-0.02763435Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72944339	Eh
Nuclear Repulsion	2785.12573814	Eh
Electronic Energy	-4937.85518153	Eh
One Electron Energy	-8498.30038119	Eh
Two Electron Energy	3560.44519965	Eh
Potential Energy	-4299.36570256	Eh
Kinetic Energy	2146.63625917	Eh
Virial Ratio	2.00283848
Dispersion correction	-0.021384019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.13240	18.61457	-2.51783
y	-20.33017	20.34031	0.01015
z	9.98526	-8.95118	1.03408
μ [Debye]			6.91860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72944339	Eh
Final Single Point Energy	-2152.75082741
CPCM Dielectric	-0.02763435	Eh
Nuclear Repulsion	2785.12573814	Eh
Dispersion correction	-0.021384019	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License