bixlozone_CONF14_water

Title:	bixlozone_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369761
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_CONF14_water
Cl	-1.818563	2.755957	1.075445
Cl	-4.445868	-1.739663	-0.181529
O	2.083361	0.558927	-1.659518
O	2.540625	-0.236178	1.657981
N	1.878040	0.726810	-0.294554
C	3.612041	-0.784961	-0.490229
C	3.422807	0.060019	-1.745978
C	2.634717	-0.098668	0.447635
C	3.166338	-2.235337	-0.686960
C	5.031915	-0.728074	0.048992
C	0.686334	1.417683	0.086246
C	-0.583509	0.606087	-0.010046
C	-1.787727	1.145442	0.435938
C	-0.619445	-0.686220	-0.519450
C	-2.980186	0.442606	0.393179
C	-1.795865	-1.416765	-0.577474
C	-2.968140	-0.843723	-0.118391
H	4.124347	0.901189	-1.764698
H	3.503427	-0.498209	-2.677226
H	3.167859	-2.774616	0.260571
H	2.166435	-2.309152	-1.116019
H	3.855915	-2.742189	-1.363010
H	5.354338	0.297345	0.233088
H	5.118320	-1.286387	0.981022
H	5.722465	-1.173735	-0.668076
H	0.608906	2.323608	-0.518261
H	0.837886	1.752022	1.113806
H	0.281915	-1.155847	-0.886577
H	-3.895530	0.890581	0.754278
H	-1.788181	-2.420772	-0.978205

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	1.733112
Cl2	C17	1.729270
O3	C7	1.431957
O3	N5	1.390492
O4	C8	1.221761
N5	C11	1.429153
N5	C8	1.343435
C6	C10	1.519881
C6	C9	1.530015
C6	C7	1.525354
C6	C8	1.518469
C7	H19	1.088734
C7	H18	1.095480
C9	H22	1.090623
C9	H21	1.090572
C9	H20	1.090247
C10	H23	1.090565
C10	H25	1.090715
C10	H24	1.089890
C11	C12	1.510120
C11	H26	1.091844
C11	H27	1.091160
C12	C13	1.392820
C12	C14	1.389547
C13	C15	1.384834
C14	H28	1.080639
C14	C16	1.386011
C15	C17	1.384374
C15	H29	1.081170
C16	H30	1.081052
C16	C17	1.383244

Solvation input


CPCM Dielectric	-0.02902149Eh
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	-1590.76542445	Eh
Nuclear Repulsion	1440.13705777	Eh
Electronic Energy	-3030.90248223	Eh
One Electron Energy	-5044.36319274	Eh
Two Electron Energy	2013.46071051	Eh
Potential Energy	-3177.31499108	Eh
Kinetic Energy	1586.54956663	Eh
Virial Ratio	2.00265725
Dispersion correction	-0.015218303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.69977	-34.44774	1.25203
y	-9.24031	9.05498	-0.18533
z	-7.00271	5.10057	-1.90214
μ [Debye]			5.80737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76542445	Eh
Final Single Point Energy	-1590.78064276
CPCM Dielectric	-0.02902149	Eh
Nuclear Repulsion	1440.13705777	Eh
Dispersion correction	-0.015218303	Eh

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