bixlozone_CONF41_gas

Title:	bixlozone_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369786
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_CONF41_gas
Cl	-1.629591	2.768569	1.185142
Cl	-4.941905	-1.369052	0.424506
O	2.001146	-0.793797	1.115540
O	2.731944	0.980936	-1.734493
N	1.650465	0.009850	0.029771
C	3.790368	-0.776324	-0.384587
C	3.000950	-1.650052	0.584996
C	2.700646	0.195913	-0.819603
C	4.877732	0.031539	0.328925
C	4.361146	-1.540951	-1.566607
C	0.616159	0.955392	0.306610
C	-0.764318	0.350742	0.335080
C	-1.858623	1.114098	0.729234
C	-1.008227	-0.964677	-0.037098
C	-3.144886	0.602609	0.761240
C	-2.283071	-1.504823	-0.014618
C	-3.345779	-0.714935	0.388515
H	2.538020	-2.497204	0.061197
H	3.584309	-2.029206	1.423943
H	4.488227	0.560552	1.199855
H	5.676584	-0.629588	0.668841
H	5.314622	0.768132	-0.344897
H	5.130836	-2.241211	-1.237864
H	3.591880	-2.109234	-2.090799
H	4.813688	-0.857249	-2.283555
H	0.678352	1.713432	-0.477510
H	0.824504	1.463416	1.254016
H	-0.184236	-1.583223	-0.364216
H	-3.973141	1.223827	1.070455
H	-2.447128	-2.532040	-0.307689

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	1.731353
Cl2	C17	1.725336
O3	C7	1.419245
O3	N5	1.395607
O4	C8	1.205929
N5	C11	1.428453
N5	C8	1.363428
C6	C9	1.531046
C6	C8	1.523804
C6	C7	1.525343
C6	C10	1.519083
C7	H19	1.089907
C7	H18	1.098333
C9	H21	1.091236
C9	H20	1.090912
C9	H22	1.089715
C10	H23	1.091265
C10	H25	1.089154
C10	H24	1.090639
C11	C12	1.507358
C11	H26	1.092400
C11	H27	1.095022
C12	C13	1.391249
C12	C14	1.388645
C13	C15	1.384600
C14	C16	1.384735
C14	H28	1.081003
C15	H29	1.080524
C15	C17	1.383909
C16	C17	1.384120
C16	H30	1.080731

Total SCF energy

	Value	Units
Total Energy	-1590.75437371	Eh
Nuclear Repulsion	1422.22266984	Eh
Electronic Energy	-3012.97704355	Eh
One Electron Energy	-5008.33706058	Eh
Two Electron Energy	1995.36001703	Eh
Potential Energy	-3177.34704245	Eh
Kinetic Energy	1586.59266874	Eh
Virial Ratio	2.00262305
Dispersion correction	-0.014491075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.79208	-36.89812	0.89397
y	-9.98221	9.01613	-0.96608
z	-5.37226	5.88062	0.50836
μ [Debye]			3.58647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.75437371	Eh
Final Single Point Energy	-1590.76886478
Nuclear Repulsion	1422.22266984	Eh
Dispersion correction	-0.014491075	Eh

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