bixafen_CONF2_octanol

Title:	bixafen_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423324
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_CONF2_octanol
Cl	1.782326	3.651003	1.988109
Cl	1.059972	4.648698	-0.907109
F	4.887792	-3.281102	0.706815
F	-1.691672	0.695985	-1.936410
F	-1.442120	1.208102	0.170568
O	-1.480175	-3.581116	-0.288762
N	-0.340127	-1.645065	0.049371
N	-4.916650	-1.374697	-0.022024
N	-4.455730	-0.168321	-0.315390
C	2.012812	-1.169967	0.133870
C	0.975848	-2.116552	0.170231
C	-2.747662	-1.629151	-0.166214
C	1.748442	0.267987	-0.116623
C	-3.148285	-0.292649	-0.403925
C	-1.469836	-2.368562	-0.151653
C	-3.941583	-2.281884	0.069830
C	3.328515	-1.570722	0.329189
C	1.298250	-3.459526	0.372973
C	1.855740	1.187224	0.920002
C	1.422980	0.717114	-1.392430
C	3.611829	-2.904703	0.529244
C	2.615208	-3.854797	0.545779
C	-2.378843	0.915298	-0.784142
C	-6.332414	-1.597929	0.170439
C	1.643472	2.536166	0.683628
C	1.217066	2.063622	-1.631272
C	1.324801	2.977061	-0.595200
H	-0.452204	-0.657336	0.215578
H	-4.141852	-3.315024	0.303958
H	4.126677	-0.839666	0.305868
H	0.529746	-4.212081	0.411225
H	2.103774	0.853029	1.918831
H	1.343404	0.015183	-2.211696
H	-3.022189	1.785793	-0.910214
H	2.850179	-4.899407	0.702152
H	-6.533377	-1.904326	1.194880
H	-6.857292	-0.670475	-0.033920
H	-6.688366	-2.366946	-0.511312
H	0.973472	2.406763	-2.627024

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	1.721573
Cl2	C27	1.720986
F3	C21	1.342121
F4	C23	1.359420
F5	C23	1.369181
O6	C15	1.220325
N7	C15	1.356503
N7	H28	1.007866
N7	C11	1.403103
N8	C24	1.446120
N8	N9	1.324331
N8	C16	1.334984
N9	C14	1.316324
C10	C17	1.389183
C10	C11	1.404507
C10	C13	1.483358
C11	C18	1.395932
C12	C15	1.476408
C12	C16	1.381023
C12	C14	1.415360
C13	C19	1.389641
C13	C20	1.391159
C14	C23	1.481804
C16	H29	1.078101
C17	H30	1.082612
C17	C21	1.378330
C18	C22	1.385814
C18	H31	1.076290
C19	H32	1.082066
C19	C25	1.385848
C20	H33	1.081775
C20	C26	1.382942
C21	C22	1.377028
C22	H35	1.082069
C23	H34	1.089748
C24	H37	1.085095
C24	H36	1.088000
C24	H38	1.087600
C25	C27	1.389727
C26	H39	1.081021
C26	C27	1.385432

Solvation input


CPCM Dielectric	-0.02647288Eh
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	-2152.72790768	Eh
Nuclear Repulsion	2791.65264809	Eh
Electronic Energy	-4944.38055576	Eh
One Electron Energy	-8511.32507309	Eh
Two Electron Energy	3566.94451732	Eh
Potential Energy	-4299.37749612	Eh
Kinetic Energy	2146.64958844	Eh
Virial Ratio	2.00283154
Dispersion correction	-0.022018487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.23751	17.77693	-2.46058
y	-22.90114	22.50602	-0.39511
z	-1.53484	1.68782	0.15297
μ [Debye]			6.34635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72790768	Eh
Final Single Point Energy	-2152.74992617
CPCM Dielectric	-0.02647288	Eh
Nuclear Repulsion	2791.65264809	Eh
Dispersion correction	-0.022018487	Eh

Report data

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