etobenzanid_CONF7_gas

Title:	etobenzanid_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379518
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF7_gas
Cl	-2.340192	-1.397709	-1.391418
Cl	-5.438508	-1.345146	-1.620364
O	5.134213	0.057563	0.910362
O	5.507137	-1.764259	-0.517054
O	-0.678235	2.295515	1.813676
N	-1.180101	0.756778	0.208296
C	1.096515	0.996751	0.951502
C	3.807064	0.297728	0.887111
C	-2.566111	0.822954	0.149172
C	1.503056	-0.255748	0.505465
C	2.075632	1.895096	1.375752
C	-0.327822	1.421913	1.052122
C	2.842218	-0.611673	0.461345
C	3.410348	1.557483	1.336656
C	-3.241298	-0.155058	-0.597470
C	-3.322063	1.810242	0.782292
C	5.609644	-1.259396	0.757901
C	-4.625484	-0.139438	-0.703402
C	-4.700995	1.805737	0.671006
C	-5.365052	0.842210	-0.065750
C	6.438913	-1.288132	-1.471830
C	6.062445	0.038508	-2.105901
H	0.779784	-1.005449	0.205931
H	1.778077	2.867263	1.744320
H	3.110077	-1.586918	0.082473
H	4.164017	2.259926	1.667169
H	-0.755469	0.122963	-0.447895
H	-2.827875	2.574077	1.357807
H	6.652524	-1.207927	1.092332
H	5.052871	-1.937782	1.413183
H	-5.269811	2.578958	1.169294
H	-6.441986	0.844627	-0.151625
H	7.439060	-1.223736	-1.022122
H	6.484956	-2.061873	-2.240104
H	5.046404	0.008094	-2.498686
H	6.735552	0.246810	-2.938179
H	6.132384	0.868810	-1.406169

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	C15	1.728157
Cl2	C18	1.719174
O3	C8	1.348905
O3	C17	1.408425
O4	C21	1.416510
O4	C17	1.375102
O5	C12	1.210758
N6	H27	1.006290
N6	C9	1.388848
N6	C12	1.371432
C7	C12	1.489840
C7	C10	1.390316
C7	C11	1.394877
C8	C14	1.395155
C8	C13	1.392557
C9	C15	1.403517
C9	C16	1.395364
C10	H23	1.083926
C10	C13	1.386356
C11	H24	1.081430
C11	C14	1.377308
C13	H25	1.079998
C14	H26	1.081981
C15	C18	1.388321
C16	C19	1.383423
C16	H28	1.076514
C17	H29	1.096399
C17	H30	1.095262
C18	C20	1.384628
C19	C20	1.382811
C19	H31	1.081533
C20	H32	1.080355
C21	H34	1.091348
C21	H33	1.098489
C21	C22	1.517810
C22	H35	1.089745
C22	H37	1.088080
C22	H36	1.090481

Total SCF energy

	Value	Units
Total Energy	-1819.66988421	Eh
Nuclear Repulsion	1938.69720816	Eh
Electronic Energy	-3758.36709236	Eh
One Electron Energy	-6348.03899984	Eh
Two Electron Energy	2589.67190747	Eh
Potential Energy	-3634.23864156	Eh
Kinetic Energy	1814.56875735	Eh
Virial Ratio	2.00281121
Dispersion correction	-0.016391742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.97368	-44.64386	1.32982
y	6.17664	-6.51658	-0.33994
z	2.98781	-3.37816	-0.39035
μ [Debye]			3.62716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.66988421	Eh
Final Single Point Energy	-1819.68627595
Nuclear Repulsion	1938.69720816	Eh
Dispersion correction	-0.016391742	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License