bixlozone_CONF4_water

Title:	bixlozone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369745
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_CONF4_water
Cl	-1.075529	2.781593	-0.311825
Cl	-4.355163	-1.410076	-0.800761
O	1.824017	1.040012	-0.693685
O	2.787553	-1.181944	1.757788
N	1.843741	0.541657	0.602609
C	3.357311	-0.721439	-0.595531
C	2.366848	-0.006983	-1.504077
C	2.650876	-0.524083	0.737297
C	3.509175	-2.195117	-0.927397
C	4.717528	-0.021892	-0.550519
C	0.725746	0.923952	1.423850
C	-0.567954	0.386650	0.874779
C	-1.426764	1.129509	0.071771
C	-0.915425	-0.936576	1.135618
C	-2.595187	0.590263	-0.446970
C	-2.069753	-1.505581	0.629083
C	-2.901954	-0.727692	-0.160154
H	2.815075	0.454230	-2.382933
H	1.563830	-0.683213	-1.818652
H	4.172452	-2.689382	-0.217533
H	2.549693	-2.713450	-0.916704
H	3.942721	-2.312307	-1.921016
H	5.236816	-0.163020	-1.498949
H	4.624693	1.050556	-0.376487
H	5.343144	-0.439078	0.238784
H	0.708585	2.007580	1.533998
H	0.913877	0.513031	2.414627
H	-0.260522	-1.535985	1.755902
H	-3.249514	1.189767	-1.064264
H	-2.315893	-2.534886	0.849307

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	1.732020
Cl2	C17	1.728537
O3	C7	1.430943
O3	N5	1.388929
O4	C8	1.221828
N5	C8	1.343655
N5	C11	1.438923
C6	C8	1.521325
C6	C9	1.518198
C6	C10	1.530223
C6	C7	1.522143
C7	H18	1.089042
C7	H19	1.095939
C9	H22	1.090401
C9	H21	1.090591
C9	H20	1.090019
C10	H25	1.090155
C10	H24	1.090436
C10	H23	1.090457
C11	C12	1.504604
C11	H27	1.088985
C11	H26	1.089347
C12	C13	1.390761
C12	C14	1.392731
C13	C15	1.387476
C14	C16	1.383046
C14	H28	1.083024
C15	H29	1.081018
C15	C17	1.383248
C16	H30	1.080996
C16	C17	1.385844

Solvation input


CPCM Dielectric	-0.02652375Eh
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	-1590.76390348	Eh
Nuclear Repulsion	1463.60283586	Eh
Electronic Energy	-3054.36673934	Eh
One Electron Energy	-5091.41813980	Eh
Two Electron Energy	2037.05140045	Eh
Potential Energy	-3177.33058657	Eh
Kinetic Energy	1586.56668310	Eh
Virial Ratio	2.00264547
Dispersion correction	-0.015517334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.25879	-30.99181	0.26698
y	-9.30356	9.24680	-0.05676
z	-1.36247	0.29190	-1.07057
μ [Debye]			2.80822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76390348	Eh
Final Single Point Energy	-1590.77942081
CPCM Dielectric	-0.02652375	Eh
Nuclear Repulsion	1463.60283586	Eh
Dispersion correction	-0.015517334	Eh

Report data

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