bixlozone_CONF18_gas

Title:	bixlozone_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369794
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_CONF18_gas
Cl	-1.138763	2.870820	-0.704603
Cl	-3.876188	-0.710478	2.166190
O	1.800375	1.369412	-0.466887
O	2.118177	-1.811500	-1.715628
N	1.598548	0.398268	-1.448307
C	3.166753	-0.448609	0.037895
C	3.093115	1.073992	0.035484
C	2.257708	-0.757265	-1.142824
C	4.566919	-1.002188	-0.155686
C	2.499538	-1.043311	1.282605
C	0.282711	0.440464	-2.032185
C	-0.796358	0.192319	-1.009797
C	-1.461808	1.213379	-0.338696
C	-1.118492	-1.118625	-0.666939
C	-2.411791	0.946083	0.636338
C	-2.058390	-1.413507	0.303783
C	-2.699406	-0.370035	0.951235
H	3.170655	1.528865	1.022801
H	3.863486	1.503466	-0.618443
H	5.048365	-0.582871	-1.039729
H	5.194308	-0.777270	0.708041
H	4.537603	-2.084346	-0.275610
H	3.093290	-0.817817	2.169979
H	1.496037	-0.644897	1.440935
H	2.420710	-2.126860	1.197386
H	0.267947	-0.341202	-2.791009
H	0.151213	1.392963	-2.543369
H	-0.610743	-1.929943	-1.173147
H	-2.916695	1.756491	1.142231
H	-2.291796	-2.439245	0.551071

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	1.727818
Cl2	C17	1.725350
O3	N5	1.395364
O3	C7	1.418036
O4	C8	1.207884
N5	C8	1.364943
N5	C11	1.440181
C6	C8	1.521752
C6	C7	1.524383
C6	C9	1.518021
C6	C10	1.532367
C7	H18	1.089824
C7	H19	1.097971
C9	H21	1.090976
C9	H22	1.089177
C9	H20	1.090481
C10	H23	1.091248
C10	H25	1.089750
C10	H24	1.091245
C11	H26	1.089511
C11	H27	1.088970
C11	C12	1.507064
C12	C13	1.391317
C12	C14	1.392802
C13	C15	1.387302
C14	H28	1.082725
C14	C16	1.382991
C15	H29	1.080563
C15	C17	1.383492
C16	H30	1.080633
C16	C17	1.385254

Total SCF energy

	Value	Units
Total Energy	-1590.75317733	Eh
Nuclear Repulsion	1479.99522197	Eh
Electronic Energy	-3070.74839929	Eh
One Electron Energy	-5124.17413615	Eh
Two Electron Energy	2053.42573686	Eh
Potential Energy	-3177.36056867	Eh
Kinetic Energy	1586.60739134	Eh
Virial Ratio	2.00261299
Dispersion correction	-0.016147987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.95497	-28.33549	0.61949
y	-9.58592	9.85189	0.26598
z	-1.19481	1.58740	0.39259
μ [Debye]			1.98299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.75317733	Eh
Final Single Point Energy	-1590.76932532
Nuclear Repulsion	1479.99522197	Eh
Dispersion correction	-0.016147987	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License