bixlozone_CONF5_water

Title:	bixlozone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369743
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_CONF5_water
Cl	-0.152161	2.023720	-0.106846
Cl	-4.794464	-0.489179	-0.974852
O	1.563485	-1.532292	-0.022865
O	2.921879	1.406159	1.162629
N	1.651326	-0.460908	0.853767
C	3.304080	-0.137539	-0.718460
C	2.211791	-1.076802	-1.213851
C	2.631103	0.397858	0.536763
C	4.577765	-0.885567	-0.321902
C	3.607046	0.980950	-1.700660
C	0.558192	-0.322178	1.774419
C	-0.774960	-0.334741	1.076065
C	-1.183838	0.669691	0.203750
C	-1.649948	-1.394285	1.286037
C	-2.414235	0.637059	-0.431918
C	-2.888635	-1.457330	0.669456
C	-3.256251	-0.435531	-0.188771
H	1.490421	-0.546934	-1.846682
H	2.581320	-1.952944	-1.744795
H	4.373897	-1.718452	0.352480
H	5.063854	-1.286933	-1.211988
H	5.283761	-0.217029	0.171962
H	4.004878	0.567506	-2.628153
H	2.713055	1.555736	-1.946003
H	4.353400	1.665899	-1.298141
H	0.721452	0.609312	2.317737
H	0.584073	-1.126810	2.511608
H	-1.354046	-2.192357	1.954948
H	-2.707663	1.433534	-1.101711
H	-3.550144	-2.291956	0.854637

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	1.730382
Cl2	C17	1.728265
O3	N5	1.387106
O3	C7	1.430461
O4	C8	1.221855
N5	C8	1.340870
N5	C11	1.435893
C6	C8	1.521556
C6	C10	1.519053
C6	C9	1.529404
C6	C7	1.523392
C7	H19	1.089072
C7	H18	1.096180
C9	H20	1.090894
C9	H22	1.090539
C9	H21	1.090702
C10	H25	1.090055
C10	H23	1.090619
C10	H24	1.090776
C11	H26	1.090652
C11	C12	1.505042
C11	H27	1.091581
C12	C13	1.391761
C12	C14	1.390081
C13	C15	1.385285
C14	H28	1.082552
C14	C16	1.385096
C15	C17	1.385121
C15	H29	1.081247
C16	C17	1.384113
C16	H30	1.080966

Solvation input


CPCM Dielectric	-0.02953192Eh
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	-1590.76440227	Eh
Nuclear Repulsion	1482.02549589	Eh
Electronic Energy	-3072.78989815	Eh
One Electron Energy	-5128.58731643	Eh
Two Electron Energy	2055.79741827	Eh
Potential Energy	-3177.33376032	Eh
Kinetic Energy	1586.56935806	Eh
Virial Ratio	2.00264410
Dispersion correction	-0.016025178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.81723	-29.02513	-0.20790
y	-7.22701	5.46284	-1.76417
z	-1.91248	1.27152	-0.64096
μ [Debye]			4.80014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76440227	Eh
Final Single Point Energy	-1590.78042745
CPCM Dielectric	-0.02953192	Eh
Nuclear Repulsion	1482.02549589	Eh
Dispersion correction	-0.016025178	Eh

Report data

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