halauxifen_CONF19_water

Title:	halauxifen_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377827
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2FN2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
halauxifen_CONF19_water
Cl	-4.877774	-0.756675	0.014824
Cl	5.346098	1.257763	0.339118
F	1.593659	-1.796705	-0.926733
O	4.201096	-1.201793	-0.813416
O	-4.299049	2.186499	0.496585
O	-3.237106	2.627556	-1.423841
N	-1.292662	0.930240	-0.183111
N	-2.828034	-2.839825	0.623234
C	0.956234	0.217444	0.125618
C	-0.487545	-0.099726	0.082627
C	1.935293	-0.637711	-0.356164
C	-0.961961	-1.367503	0.358441
C	1.382111	1.432576	0.662424
C	-2.340599	-1.620796	0.351603
C	3.292299	-0.339614	-0.304228
C	-2.598332	0.716556	-0.163119
C	2.721417	1.764012	0.735643
C	-3.169656	-0.517129	0.082826
C	3.670196	0.871656	0.261397
C	-3.415129	1.940308	-0.451045
C	4.652829	-2.188281	0.116879
H	-0.289092	-2.177162	0.603897
H	0.646493	2.127816	1.040576
H	3.025483	2.706241	1.168620
H	-2.199590	-3.622453	0.680477
H	-3.801296	-3.051719	0.490588
H	3.836246	-2.831788	0.449998
H	5.122112	-1.731008	0.990207
H	5.391095	-2.796086	-0.400755
H	-4.814370	2.981786	0.285403

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	C18	1.726173
Cl2	C19	1.721559
F3	C11	1.336237
O4	C15	1.352234
O4	C21	1.429220
O5	H30	0.970894
O5	C20	1.319063
O6	C20	1.204298
N7	C16	1.323191
N7	C10	1.334039
N8	H26	1.004855
N8	H25	1.005348
N8	C14	1.340674
C9	C13	1.395019
C9	C11	1.386348
C9	C10	1.478832
C10	C12	1.381449
C11	C15	1.390332
C12	C14	1.401730
C12	H22	1.080994
C13	H23	1.080505
C13	C17	1.381648
C14	C18	1.406292
C15	C19	1.389213
C16	C18	1.381622
C16	C20	1.499209
C17	H24	1.080611
C17	C19	1.386142
C21	H28	1.091800
C21	H27	1.091731
C21	H29	1.087386

Solvation input


CPCM Dielectric	-0.04246621Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.35874216	Eh
Nuclear Repulsion	1885.41240818	Eh
Electronic Energy	-3741.77115034	Eh
One Electron Energy	-6299.48455393	Eh
Two Electron Energy	2557.71340359	Eh
Potential Energy	-3707.72968784	Eh
Kinetic Energy	1851.37094567	Eh
Virial Ratio	2.00269411
Dispersion correction	-0.013797564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15750	-5.08724	-0.92974
y	-6.96255	4.46747	-2.49508
z	5.39035	-3.21218	2.17816
μ [Debye]			8.74402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.35874216	Eh
Final Single Point Energy	-1856.37253973
CPCM Dielectric	-0.04246621	Eh
Nuclear Repulsion	1885.41240818	Eh
Dispersion correction	-0.013797564	Eh

Report data

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