bixlozone_CONF17_water

Title:	bixlozone_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369759
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_CONF17_water
Cl	-1.752276	2.641307	1.351411
Cl	-4.408118	-1.766287	-0.120812
O	2.129704	0.581765	-1.729584
O	2.422290	-0.162169	1.618598
N	1.869535	0.778452	-0.377194
C	3.556547	-0.794560	-0.473082
C	3.453607	0.035911	-1.748348
C	2.570138	-0.054033	0.410603
C	3.051477	-2.226127	-0.665223
C	4.953649	-0.789395	0.124419
C	0.671542	1.487463	-0.046928
C	-0.590638	0.658505	-0.086357
C	-1.750869	1.110869	0.537306
C	-0.660258	-0.569018	-0.736194
C	-2.928989	0.382037	0.537811
C	-1.823091	-1.322045	-0.755956
C	-2.949322	-0.838416	-0.114159
H	4.184577	0.851906	-1.747675
H	3.556084	-0.540123	-2.666453
H	2.062855	-2.259493	-1.124783
H	3.738211	-2.774148	-1.311339
H	2.997266	-2.750522	0.289157
H	5.654268	-1.277639	-0.553980
H	5.312104	0.224652	0.305259
H	4.975756	-1.332540	1.069162
H	0.587309	2.348281	-0.713428
H	0.822544	1.895238	0.952799
H	0.204429	-0.963649	-1.250518
H	-3.808961	0.760819	1.038824
H	-1.842156	-2.272747	-1.269996

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	1.733496
Cl2	C17	1.728894
O3	C7	1.432141
O3	N5	1.391162
O4	C8	1.221804
N5	C11	1.430720
N5	C8	1.343317
C6	C10	1.519516
C6	C9	1.530163
C6	C7	1.525314
C6	C8	1.517327
C7	H19	1.088684
C7	H18	1.095521
C9	H20	1.090726
C9	H21	1.090595
C9	H22	1.090307
C10	H25	1.089970
C10	H23	1.090630
C10	H24	1.090635
C11	C12	1.510571
C11	H26	1.091936
C11	H27	1.090200
C12	C13	1.392740
C12	C14	1.390665
C13	C15	1.385339
C14	C16	1.385504
C14	H28	1.080716
C15	C17	1.383829
C15	H29	1.081129
C16	H30	1.080942
C16	C17	1.383545

Solvation input


CPCM Dielectric	-0.02911816Eh
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	-1590.76484464	Eh
Nuclear Repulsion	1443.30710615	Eh
Electronic Energy	-3034.07195079	Eh
One Electron Energy	-5050.80000648	Eh
Two Electron Energy	2016.72805569	Eh
Potential Energy	-3177.31641184	Eh
Kinetic Energy	1586.55156719	Eh
Virial Ratio	2.00265562
Dispersion correction	-0.015280611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.03156	-33.75998	1.27158
y	-8.94276	8.75052	-0.19224
z	-7.97352	5.94474	-2.02877
μ [Debye]			6.10550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.76484464	Eh
Final Single Point Energy	-1590.78012525
CPCM Dielectric	-0.02911816	Eh
Nuclear Repulsion	1443.30710615	Eh
Dispersion correction	-0.015280611	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License