etobenzanid_CONF99_gas

Title:	etobenzanid_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379515
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_CONF99_gas
Cl	-2.455967	-1.844162	0.498672
Cl	-5.510706	-1.723582	1.029791
O	5.056413	0.176077	-1.174341
O	5.769635	-0.743904	0.766919
O	-0.693608	2.752177	-1.140757
N	-1.248308	0.678032	-0.370334
C	1.052623	1.189985	-0.844654
C	3.749718	0.465738	-0.998402
C	-2.614960	0.786304	-0.153934
C	1.923453	1.862236	-1.701913
C	1.567933	0.176056	-0.045146
C	-0.366876	1.637176	-0.801581
C	3.249448	1.499564	-1.789369
C	2.904309	-0.185714	-0.105672
C	-3.309620	-0.358651	0.268844
C	-3.336102	1.969027	-0.323142
C	5.597735	-0.959759	-0.592379
C	-4.676010	-0.313465	0.509413
C	-4.697171	1.993922	-0.078128
C	-5.380536	0.865156	0.334965
C	6.352246	-1.838228	1.433650
C	6.482892	-1.504032	2.901923
H	1.547020	2.672652	-2.310988
H	0.946399	-0.326736	0.686445
H	3.916312	2.011978	-2.470065
H	3.271395	-0.940769	0.573232
H	-0.874493	-0.250153	-0.261425
H	-2.830200	2.860872	-0.650713
H	4.957958	-1.840777	-0.776883
H	6.559096	-1.120483	-1.096833
H	-5.236899	2.920679	-0.216677
H	-6.444161	0.889345	0.522244
H	5.739185	-2.742809	1.306201
H	7.340426	-2.066868	1.009034
H	6.938476	-2.337815	3.435082
H	5.509260	-1.308614	3.350335
H	7.108890	-0.624988	3.050573

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	1.728666
Cl2	C18	1.719285
O3	C8	1.349930
O3	C17	1.386302
O4	C17	1.387023
O4	C21	1.407661
O5	C12	1.210381
N6	H27	1.006542
N6	C9	1.387908
N6	C12	1.372171
C7	C11	1.390255
C7	C12	1.488896
C7	C10	1.394690
C8	C14	1.391428
C8	C13	1.394523
C9	C15	1.404356
C9	C16	1.395532
C10	C13	1.377477
C10	H23	1.081410
C11	C14	1.385800
C11	H24	1.083665
C13	H25	1.081953
C14	H26	1.079709
C15	C18	1.388142
C16	H28	1.076395
C16	C19	1.383170
C17	H30	1.097507
C17	H29	1.104332
C18	C20	1.384174
C19	H31	1.081379
C19	C20	1.382659
C20	H32	1.080258
C21	H33	1.100161
C21	C22	1.511483
C21	H34	1.099579
C22	H35	1.089500
C22	H36	1.089597
C22	H37	1.089352

Total SCF energy

	Value	Units
Total Energy	-1819.66756101	Eh
Nuclear Repulsion	1919.88022099	Eh
Electronic Energy	-3739.54778200	Eh
One Electron Energy	-6310.25756919	Eh
Two Electron Energy	2570.70978719	Eh
Potential Energy	-3634.24268188	Eh
Kinetic Energy	1814.57512087	Eh
Virial Ratio	2.00280641
Dispersion correction	-0.015240948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.80600	-45.63130	1.17469
y	2.64759	-3.76563	-1.11804
z	3.47161	-3.20521	0.26640
μ [Debye]			4.17728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.66756101	Eh
Final Single Point Energy	-1819.68280196
Nuclear Repulsion	1919.88022099	Eh
Dispersion correction	-0.015240948	Eh

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