bixafen_CONF1_octanol

Title:	bixafen_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423333
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_CONF1_octanol
Cl	0.275086	3.197463	2.242335
Cl	1.165531	4.774353	-0.329874
F	5.029753	-3.330647	0.224164
F	-1.585917	-0.584712	-2.699461
F	-1.144136	1.021996	-1.295742
O	-1.380481	-3.246427	0.944610
N	-0.179574	-1.548143	0.028839
N	-4.691617	-0.884547	0.271366
N	-4.220292	-0.101110	-0.687137
C	2.181475	-1.112312	0.099379
C	1.127471	-2.039445	0.137219
C	-2.577305	-1.419098	0.108506
C	1.928089	0.344637	0.003066
C	-2.943623	-0.400410	-0.803184
C	-1.334710	-2.159391	0.393018
C	-3.755769	-1.694939	0.772082
C	3.497317	-1.559849	0.117298
C	1.423042	-3.400560	0.210984
C	1.293609	1.023766	1.038760
C	2.326760	1.053764	-1.126368
C	3.755368	-2.911141	0.196718
C	2.736798	-3.838002	0.247165
C	-2.171100	0.304844	-1.854021
C	-6.078985	-0.806984	0.673775
C	1.058051	2.385748	0.942542
C	2.093565	2.414054	-1.223266
C	1.456541	3.084802	-0.191425
H	-0.249810	-0.590638	-0.277649
H	-3.969457	-2.398982	1.560126
H	4.313158	-0.849080	0.086059
H	0.636919	-4.136977	0.223992
H	0.988289	0.494706	1.932465
H	2.812516	0.540741	-1.945831
H	-2.793738	0.991667	-2.427062
H	2.954897	-4.896299	0.303134
H	-6.565113	-1.770806	0.540034
H	-6.154206	-0.507277	1.716810
H	-6.575609	-0.067869	0.053546
H	2.402438	2.955326	-2.107000

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	1.720865
Cl2	C27	1.720011
F3	C21	1.341937
F4	C23	1.359602
F5	C23	1.371363
O6	C15	1.219834
N7	H28	1.007811
N7	C15	1.356683
N7	C11	1.400532
N8	C16	1.335389
N8	C24	1.446630
N8	N9	1.324632
N9	C14	1.316408
C10	C13	1.481952
C10	C17	1.389982
C10	C11	1.404255
C11	C18	1.394789
C12	C15	1.474118
C12	C16	1.380289
C12	C14	1.415307
C13	C19	1.391561
C13	C20	1.391913
C14	C23	1.482711
C16	H29	1.078125
C17	C21	1.378001
C17	H30	1.082481
C18	H31	1.077250
C18	C22	1.385142
C19	C25	1.385547
C19	H32	1.082513
C20	C26	1.383531
C20	H33	1.081976
C21	C22	1.378079
C22	H35	1.081985
C23	H34	1.089853
C24	H36	1.087732
C24	H38	1.085178
C24	H37	1.087844
C25	C27	1.390450
C26	H39	1.081371
C26	C27	1.385784

Solvation input


CPCM Dielectric	-0.02785774Eh
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	-2152.72996009	Eh
Nuclear Repulsion	2793.60946195	Eh
Electronic Energy	-4946.33942203	Eh
One Electron Energy	-8515.34672948	Eh
Two Electron Energy	3569.00730744	Eh
Potential Energy	-4299.36896453	Eh
Kinetic Energy	2146.63900444	Eh
Virial Ratio	2.00283744
Dispersion correction	-0.021314306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.65488	13.74696	-1.90792
y	-17.69810	17.95961	0.26151
z	0.58470	-0.76684	-0.18214
μ [Debye]			4.91672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72996009	Eh
Final Single Point Energy	-2152.75127439
CPCM Dielectric	-0.02785774	Eh
Nuclear Repulsion	2793.60946195	Eh
Dispersion correction	-0.021314306	Eh

Report data

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