bixafen_CONF12_octanol

Title:	bixafen_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423331
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_CONF12_octanol
Cl	0.837038	3.415471	1.993190
Cl	1.175452	4.648171	-0.880914
F	4.973916	-3.398778	0.265303
F	-1.286585	0.711298	-1.646456
F	-1.591086	1.428068	0.387223
O	-1.475599	-3.446781	0.596264
N	-0.239694	-1.594793	0.161271
N	-4.835681	-1.299437	-0.145002
N	-4.344827	-0.121037	-0.498420
C	2.121554	-1.193632	0.038166
C	1.065822	-2.099054	0.244543
C	-2.663883	-1.529365	0.025661
C	1.874082	0.251315	-0.192892
C	-3.037177	-0.230075	-0.401890
C	-1.411826	-2.267443	0.285008
C	-3.879780	-2.171641	0.173866
C	3.435527	-1.642523	0.040338
C	1.370275	-3.440322	0.485510
C	1.505470	1.072635	0.866605
C	2.025591	0.805138	-1.460623
C	3.699716	-2.976646	0.265111
C	2.685481	-3.877906	0.496744
C	-2.250459	0.986102	-0.720947
C	-6.262270	-1.522661	-0.160821
C	1.292314	2.426082	0.661879
C	1.813030	2.156656	-1.666530
C	1.444891	2.970936	-0.607070
H	-0.287693	-0.625179	-0.102069
H	-4.104326	-3.180404	0.479291
H	4.246406	-0.944231	-0.123917
H	0.590249	-4.160707	0.659592
H	1.388282	0.659220	1.860077
H	2.305777	0.178369	-2.296953
H	-2.881744	1.790132	-1.099645
H	2.904786	-4.921139	0.682638
H	-6.760237	-0.793953	0.474473
H	-6.644544	-1.438851	-1.175914
H	-6.467154	-2.520386	0.214831
H	1.930307	2.580177	-2.654725

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	1.720045
Cl2	C27	1.720670
F3	C21	1.342304
F4	C23	1.364235
F5	C23	1.363139
O6	C15	1.221387
N7	C15	1.357079
N7	H28	1.005884
N7	C11	1.401993
N8	N9	1.324564
N8	C24	1.444034
N8	C16	1.332728
N9	C14	1.315734
C10	C17	1.388536
C10	C11	1.406041
C10	C13	1.484083
C11	C18	1.396337
C12	C16	1.383072
C12	C15	1.476369
C12	C14	1.417851
C13	C19	1.390315
C13	C20	1.391696
C14	C23	1.483175
C16	H29	1.077640
C17	C21	1.378478
C17	H30	1.082643
C18	C22	1.386136
C18	H31	1.075965
C19	C25	1.385340
C19	H32	1.082419
C20	H33	1.082031
C20	C26	1.383539
C21	C22	1.376443
C22	H35	1.082121
C23	H34	1.090136
C24	H37	1.087921
C24	H38	1.085609
C24	H36	1.087467
C25	C27	1.389380
C26	C27	1.386014
C26	H39	1.081505

Solvation input


CPCM Dielectric	-0.02616702Eh
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	-2152.72774530	Eh
Nuclear Repulsion	2808.83801575	Eh
Electronic Energy	-4961.56576105	Eh
One Electron Energy	-8545.86452979	Eh
Two Electron Energy	3584.29876875	Eh
Potential Energy	-4299.37031723	Eh
Kinetic Energy	2146.64257194	Eh
Virial Ratio	2.00283474
Dispersion correction	-0.022063144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.64114	15.46813	-2.17301
y	-22.32387	21.94170	-0.38216
z	-3.46721	2.66867	-0.79854
μ [Debye]			5.96414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.7277453	Eh
Final Single Point Energy	-2152.74980844
CPCM Dielectric	-0.02616702	Eh
Nuclear Repulsion	2808.83801575	Eh
Dispersion correction	-0.022063144	Eh

Report data

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