bixlozone_CONF27_water

Title:	bixlozone_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369750
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_CONF27_water
Cl	-1.346603	2.690649	-0.628842
Cl	-4.235125	-1.796136	-0.439027
O	2.376750	-0.438863	1.626988
O	1.962877	1.106597	-1.412812
N	1.932209	0.597024	0.804209
C	3.336972	-0.712742	-0.485314
C	3.592811	-0.865105	1.008797
C	2.344458	0.433203	-0.469105
C	4.590249	-0.377759	-1.274043
C	2.621711	-1.934787	-1.067818
C	0.708362	1.234607	1.218816
C	-0.534246	0.500220	0.778758
C	-1.504005	1.065261	-0.045162
C	-0.753915	-0.807765	1.210679
C	-2.645892	0.372330	-0.424517
C	-1.876052	-1.527315	0.842974
C	-2.816816	-0.923813	0.024476
H	3.781513	-1.888735	1.328475
H	4.418395	-0.223741	1.336895
H	5.082464	0.514800	-0.886485
H	5.300294	-1.203958	-1.219730
H	4.358285	-0.210565	-2.325813
H	3.289179	-2.796987	-1.042707
H	1.720450	-2.192771	-0.508136
H	2.334960	-1.761347	-2.105267
H	0.730324	2.251425	0.834513
H	0.732994	1.323030	2.304980
H	-0.034708	-1.280316	1.865667
H	-3.384487	0.839658	-1.061086
H	-2.015519	-2.538064	1.200115

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	1.734170
Cl2	C17	1.728405
O3	N5	1.395580
O3	C7	1.429212
O4	C8	1.220511
N5	C8	1.348375
N5	C11	1.440907
C6	C7	1.523495
C6	C10	1.531112
C6	C8	1.516093
C6	C9	1.518226
C7	H18	1.088862
C7	H19	1.095712
C9	H20	1.090476
C9	H22	1.089946
C9	H21	1.090742
C10	H23	1.090657
C10	H25	1.090233
C10	H24	1.091820
C11	C12	1.508990
C11	H26	1.087240
C11	H27	1.090036
C12	C13	1.392317
C12	C14	1.394860
C13	C15	1.388513
C14	C16	1.382805
C14	H28	1.081468
C15	H29	1.081267
C15	C17	1.382316
C16	H30	1.081025
C16	C17	1.385349

Solvation input


CPCM Dielectric	-0.02906254Eh
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	-1590.76336355	Eh
Nuclear Repulsion	1464.01969196	Eh
Electronic Energy	-3054.78305551	Eh
One Electron Energy	-5092.78993765	Eh
Two Electron Energy	2038.00688214	Eh
Potential Energy	-3177.31604247	Eh
Kinetic Energy	1586.55267891	Eh
Virial Ratio	2.00265398
Dispersion correction	-0.015709960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.90673	-30.58662	1.32012
y	-9.75186	8.32352	-1.42834
z	1.44462	0.20604	1.65065
μ [Debye]			6.48408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76336355	Eh
Final Single Point Energy	-1590.77907351
CPCM Dielectric	-0.02906254	Eh
Nuclear Repulsion	1464.01969196	Eh
Dispersion correction	-0.015709960	Eh

Report data

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