bixlozone_CONF7_water

Title:	bixlozone_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369742
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
bixlozone_CONF7_water
Cl	-0.066533	-1.287675	1.624819
Cl	-4.787222	-0.756397	-0.838131
O	1.447149	0.901543	-1.287890
O	2.978297	0.258438	1.734026
N	1.615002	1.042331	0.083660
C	3.350915	-0.287848	-0.637544
C	2.749641	0.544377	-1.761963
C	2.656793	0.343901	0.557846
C	2.923447	-1.755456	-0.721341
C	4.860372	-0.158780	-0.542159
C	0.500127	1.627030	0.775206
C	-0.813379	1.002460	0.385698
C	-1.160597	-0.304183	0.714493
C	-1.737239	1.747099	-0.337902
C	-2.376022	-0.857787	0.346789
C	-2.963312	1.227126	-0.718217
C	-3.266980	-0.078098	-0.372158
H	3.337479	1.451442	-1.941911
H	2.620378	0.004543	-2.698762
H	3.217098	-2.300221	0.176289
H	1.845455	-1.865239	-0.845492
H	3.408567	-2.229680	-1.575247
H	5.247065	-0.721562	0.307532
H	5.330833	-0.555318	-1.442569
H	5.169662	0.881205	-0.431464
H	0.460022	2.697788	0.568448
H	0.697028	1.515140	1.841743
H	-1.491136	2.765874	-0.609140
H	-2.622331	-1.874942	0.618368
H	-3.663105	1.831954	-1.277615

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	C13	1.730008
Cl2	C17	1.728686
O3	N5	1.388937
O3	C7	1.431362
O4	C8	1.222321
N5	C8	1.340890
N5	C11	1.436334
C6	C10	1.517965
C6	C9	1.530890
C6	C7	1.522645
C6	C8	1.519825
C7	H18	1.095765
C7	H19	1.088909
C9	H20	1.090293
C9	H22	1.090589
C9	H21	1.090657
C10	H25	1.090634
C10	H23	1.090060
C10	H24	1.090557
C11	C12	1.505690
C11	H27	1.090317
C11	H26	1.091274
C12	C14	1.389821
C12	C13	1.391396
C13	C15	1.385259
C14	C16	1.385015
C14	H28	1.082608
C15	H29	1.081216
C15	C17	1.385137
C16	H30	1.080950
C16	C17	1.384045

Solvation input


CPCM Dielectric	-0.03020167Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.76529520	Eh
Nuclear Repulsion	1479.05127756	Eh
Electronic Energy	-3069.81657276	Eh
One Electron Energy	-5122.86474734	Eh
Two Electron Energy	2053.04817458	Eh
Potential Energy	-3177.33319146	Eh
Kinetic Energy	1586.56789626	Eh
Virial Ratio	2.00264558
Dispersion correction	-0.015883289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.62612	-28.62407	0.00205
y	4.30554	-3.40471	0.90084
z	-7.94404	6.07079	-1.87326
μ [Debye]			5.28339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.7652952	Eh
Final Single Point Energy	-1590.78117849
CPCM Dielectric	-0.03020167	Eh
Nuclear Repulsion	1479.05127756	Eh
Dispersion correction	-0.015883289	Eh

Report data

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