bixafen_CONF6_octanol

Title:	bixafen_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423310
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_CONF6_octanol
Cl	1.184792	3.486520	2.154238
Cl	1.034273	4.661406	-0.760240
F	4.970072	-3.329893	0.383392
F	-1.426101	0.342394	-2.142685
F	-1.344087	1.297785	-0.184899
O	-1.489745	-3.525533	0.307980
N	-0.269055	-1.613543	0.143441
N	-4.840469	-1.206936	-0.006890
N	-4.329626	-0.102769	-0.530684
C	2.088066	-1.171621	0.093914
C	1.042337	-2.101894	0.218990
C	-2.679532	-1.551423	-0.028703
C	1.818430	0.273934	-0.115152
C	-3.026095	-0.283116	-0.553398
C	-1.430538	-2.316495	0.151302
C	-3.901592	-2.103871	0.301621
C	3.409152	-1.593764	0.152237
C	1.361483	-3.448891	0.402393
C	1.643518	1.116496	0.976191
C	1.749394	0.801291	-1.400461
C	3.688912	-2.932032	0.330360
C	2.683015	-3.863335	0.455697
C	-2.204098	0.807316	-1.129440
C	-6.267980	-1.344572	0.177362
C	1.404088	2.468101	0.784067
C	1.515608	2.151027	-1.593564
C	1.339349	2.987551	-0.503285
H	-0.343890	-0.608679	0.122958
H	-4.144036	-3.060955	0.734638
H	4.212536	-0.874678	0.055434
H	0.588157	-4.189541	0.507857
H	1.694200	0.720937	1.982227
H	1.882285	0.157119	-2.259300
H	-2.817670	1.630425	-1.495540
H	2.914654	-4.910787	0.597370
H	-6.752861	-0.460682	-0.223977
H	-6.633008	-2.222457	-0.350871
H	-6.508253	-1.434880	1.234597
H	1.464619	2.554976	-2.595382

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	1.721231
Cl2	C27	1.720723
F3	C21	1.342563
F4	C23	1.359447
F5	C23	1.368333
O6	C15	1.220584
N7	C15	1.357662
N7	H28	1.007855
N7	C11	1.401408
N8	C24	1.445918
N8	N9	1.324577
N8	C16	1.334602
N9	C14	1.316144
C10	C17	1.388119
C10	C11	1.405205
C10	C13	1.485275
C11	C18	1.396385
C12	C16	1.381211
C12	C15	1.475711
C12	C14	1.415632
C13	C19	1.389797
C13	C20	1.391003
C14	C23	1.482075
C16	H29	1.078097
C17	C21	1.378751
C17	H30	1.082535
C18	C22	1.386020
C18	H31	1.075973
C19	H32	1.082194
C19	C25	1.386028
C20	H33	1.081768
C20	C26	1.383377
C21	C22	1.376540
C22	H35	1.082074
C23	H34	1.089958
C24	H36	1.085101
C24	H37	1.087639
C24	H38	1.087949
C25	C27	1.389710
C26	C27	1.385478
C26	H39	1.081394

Solvation input


CPCM Dielectric	-0.02634071Eh
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	-2152.72760660	Eh
Nuclear Repulsion	2803.59622005	Eh
Electronic Energy	-4956.32382665	Eh
One Electron Energy	-8535.28624970	Eh
Two Electron Energy	3578.96242305	Eh
Potential Energy	-4299.37405118	Eh
Kinetic Energy	2146.64644458	Eh
Virial Ratio	2.00283287
Dispersion correction	-0.022127233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.65100	16.35446	-2.29654
y	-21.37010	21.21558	-0.15452
z	-1.57990	1.39206	-0.18784
μ [Debye]			5.86999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.7276066	Eh
Final Single Point Energy	-2152.74973384
CPCM Dielectric	-0.02634071	Eh
Nuclear Repulsion	2803.59622005	Eh
Dispersion correction	-0.022127233	Eh

Report data

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