quinoxyfen_CONF2_water

Title:	quinoxyfen_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397396
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8Cl2FNO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
quinoxyfen_CONF2_water
H	-2.610234	-0.222519	-2.114825
C	-0.681305	1.838260	0.075775
C	-0.260118	0.533460	0.029608
C	1.138546	0.250923	0.000481
C	0.277285	2.856139	0.091750
C	2.006972	1.381199	0.020590
C	1.745203	-1.033182	-0.046588
H	-0.059373	3.885705	0.128106
H	4.034916	2.086498	0.008692
C	3.106003	-1.183354	-0.072273
H	3.544044	-2.170797	-0.107376
C	3.928977	-0.049189	-0.052582
C	3.406262	1.207283	-0.007023
O	-1.102862	-0.507647	0.009819
C	-2.465463	-0.288530	0.024973
C	-5.178659	0.019820	0.050105
C	-3.130614	-0.240428	1.238553
C	-3.146374	-0.180130	-1.175869
C	-4.524421	-0.025654	-1.165676
C	-4.508708	-0.085599	1.253512
H	-2.582690	-0.328573	2.167491
H	-1.729081	2.101153	0.099440
H	-5.076847	0.054707	-2.092268
H	-5.049310	-0.050412	2.189860
F	-6.512094	0.166637	0.061780
Cl	0.835656	-2.503657	-0.074735
Cl	5.639388	-0.277689	-0.087911
N	1.567125	2.659472	0.065497

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C18	1.082073
C2	C3	1.371872
C2	H22	1.080513
C2	C5	1.398295
C3	C4	1.427213
C3	O14	1.339594
C4	C6	1.425515
C4	C7	1.420976
C5	N28	1.305011
C5	H8	1.083820
C6	N28	1.352577
C6	C13	1.410327
C7	C10	1.369302
C7	Cl26	1.729267
H9	C13	1.080959
C10	C12	1.401429
C10	H11	1.080813
C12	Cl27	1.725968
C12	C13	1.361627
O14	C15	1.380190
C15	C17	1.384744
C15	C18	1.384706
C16	F25	1.341544
C16	C19	1.381383
C16	C20	1.381353
C17	H21	1.082089
C17	C20	1.386845
C18	C19	1.386716
C19	H23	1.081760
C20	H24	1.081775

Solvation input


CPCM Dielectric	-0.01819004Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.5200
F	1.7300
Cl	2.3800
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1726.71297043	Eh
Nuclear Repulsion	1659.89779918	Eh
Electronic Energy	-3386.61076962	Eh
One Electron Energy	-5667.87936988	Eh
Two Electron Energy	2281.26860026	Eh
Potential Energy	-3448.86953634	Eh
Kinetic Energy	1722.15656590	Eh
Virial Ratio	2.00264576
Dispersion correction	-0.013074570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.61725	10.30060	-1.31665
y	8.62128	-8.51308	0.10821
z	0.42407	-0.39886	0.02520
μ [Debye]			3.35855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.71297043	Eh
Final Single Point Energy	-1726.726045
CPCM Dielectric	-0.01819004	Eh
Nuclear Repulsion	1659.89779918	Eh
Dispersion correction	-0.013074570	Eh

Report data

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