etobenzanid_CONF11_gas

Title:	etobenzanid_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379536
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_CONF11_gas
Cl	-2.597574	-1.878746	0.306692
Cl	-5.651852	-1.647174	0.807893
O	5.007480	-0.194215	-1.165735
O	5.597989	-1.384584	0.753006
O	-0.565683	2.740198	-0.898296
N	-1.255178	0.635981	-0.344070
C	1.073894	1.043863	-0.758446
C	3.719243	0.156705	-0.973868
C	-2.614978	0.801067	-0.121264
C	1.519890	-0.058712	-0.039032
C	1.986830	1.716820	-1.569884
C	-0.313658	1.577726	-0.673345
C	2.829896	-0.503109	-0.129492
C	3.286093	1.274672	-1.688126
C	-3.372378	-0.337290	0.197958
C	-3.270463	2.031101	-0.191389
C	5.496694	-1.394133	-0.619087
C	-4.737345	-0.241512	0.430680
C	-4.630174	2.107317	0.051617
C	-5.376112	0.984678	0.360541
C	6.550125	-0.479821	1.284702
C	6.616243	-0.679039	2.781589
H	0.864342	-0.573237	0.653965
H	1.664360	2.591706	-2.117952
H	3.141889	-1.331635	0.488640
H	3.984620	1.788910	-2.335034
H	-0.935971	-0.318244	-0.321976
H	-2.714400	2.918798	-0.439703
H	4.843263	-2.232614	-0.881961
H	6.471461	-1.529226	-1.102557
H	-5.119334	3.070021	-0.006216
H	-6.438604	1.049013	0.545386
H	7.534290	-0.661067	0.829771
H	6.275433	0.555240	1.056118
H	7.348751	0.001663	3.214692
H	6.910285	-1.697271	3.035808
H	5.652663	-0.473288	3.248320

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	1.728650
Cl2	C18	1.718865
O3	C8	1.348893
O3	C17	1.406399
O4	C21	1.416990
O4	C17	1.375860
O5	C12	1.210562
N6	H27	1.006443
N6	C9	1.387787
N6	C12	1.371775
C7	C12	1.489145
C7	C10	1.390015
C7	C11	1.394545
C8	C14	1.395576
C8	C13	1.392574
C9	C15	1.404071
C9	C16	1.395551
C10	H23	1.083847
C10	C13	1.386285
C11	H24	1.081569
C11	C14	1.377520
C13	H25	1.079760
C14	H26	1.082068
C15	C18	1.387973
C16	C19	1.383356
C16	H28	1.076509
C17	H30	1.096432
C17	H29	1.095046
C18	C20	1.384372
C19	C20	1.382814
C19	H31	1.081398
C20	H32	1.080368
C21	H34	1.095015
C21	C22	1.511532
C21	H33	1.099269
C22	H36	1.089901
C22	H35	1.089725
C22	H37	1.090256

Total SCF energy

	Value	Units
Total Energy	-1819.67222061	Eh
Nuclear Repulsion	1926.66328206	Eh
Electronic Energy	-3746.33550266	Eh
One Electron Energy	-6323.92659997	Eh
Two Electron Energy	2577.59109730	Eh
Potential Energy	-3634.24282296	Eh
Kinetic Energy	1814.57060236	Eh
Virial Ratio	2.00281147
Dispersion correction	-0.015664515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.40269	-47.12444	1.27824
y	7.65747	-8.12562	-0.46815
z	3.99619	-3.82919	0.16700
μ [Debye]			3.48603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67222061	Eh
Final Single Point Energy	-1819.68788512
Nuclear Repulsion	1926.66328206	Eh
Dispersion correction	-0.015664515	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License