etobenzanid_CONF15_gas

Title:	etobenzanid_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379533
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_CONF15_gas
Cl	-3.066449	-1.785067	-0.773980
Cl	-6.106641	-1.173055	-0.809718
O	4.743318	-1.229834	-0.182429
O	6.361132	0.162855	0.761303
O	-0.392446	2.276879	1.034885
N	-1.369455	0.413693	0.149149
C	1.021366	0.516654	0.337277
C	3.564252	-0.612301	0.036027
C	-2.718042	0.740845	0.154603
C	1.268550	-0.427414	-0.659093
C	2.076199	0.901141	1.156344
C	-0.298011	1.175150	0.542166
C	2.521760	-0.984489	-0.811070
C	3.336860	0.347290	1.021189
C	-3.635374	-0.233258	-0.270300
C	-3.212800	1.984545	0.549566
C	5.790174	-1.090356	0.747787
C	-4.997414	0.033479	-0.292752
C	-4.573027	2.232998	0.515375
C	-5.475861	1.271881	0.099637
C	7.096481	0.532556	-0.394484
C	8.471117	-0.107685	-0.454238
H	0.493476	-0.719838	-1.357779
H	1.909278	1.655307	1.913345
H	2.708449	-1.711079	-1.590590
H	4.130026	0.695713	1.665858
H	-1.163656	-0.537750	-0.108026
H	-2.532919	2.748399	0.885466
H	5.429273	-1.279036	1.764057
H	6.498000	-1.878359	0.470306
H	-4.935343	3.203546	0.825382
H	-6.537498	1.470274	0.077802
H	6.531382	0.314156	-1.306184
H	7.195380	1.616743	-0.337113
H	9.052475	0.122909	0.438035
H	9.016470	0.273049	-1.318126
H	8.424821	-1.192201	-0.559397

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	1.727854
Cl2	C18	1.718535
O3	C17	1.407360
O3	C8	1.348802
O4	C21	1.418894
O4	C17	1.377212
O5	C12	1.210577
N6	C9	1.387712
N6	H27	1.006845
N6	C12	1.371959
C7	C10	1.394675
C7	C12	1.488742
C7	C11	1.389739
C8	C13	1.393875
C8	C14	1.393939
C9	C16	1.395554
C9	C15	1.403894
C10	H23	1.083704
C10	C13	1.379842
C11	H24	1.081517
C11	C14	1.383577
C13	H25	1.081867
C14	H26	1.079865
C15	C18	1.388094
C16	H28	1.076355
C16	C19	1.383154
C17	H30	1.094971
C17	H29	1.094831
C18	C20	1.384384
C19	C20	1.382640
C19	H31	1.081361
C20	H32	1.080236
C21	H34	1.090199
C21	H33	1.094638
C21	C22	1.517598
C22	H35	1.089634
C22	H37	1.090585
C22	H36	1.090262

Total SCF energy

	Value	Units
Total Energy	-1819.67025178	Eh
Nuclear Repulsion	1913.21271653	Eh
Electronic Energy	-3732.88296831	Eh
One Electron Energy	-6297.09978126	Eh
Two Electron Energy	2564.21681295	Eh
Potential Energy	-3634.25087403	Eh
Kinetic Energy	1814.58062225	Eh
Virial Ratio	2.00280485
Dispersion correction	-0.015704789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	55.94214	-54.56907	1.37307
y	8.45866	-8.90992	-0.45126
z	3.50285	-3.73831	-0.23546
μ [Debye]			3.72214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67025178	Eh
Final Single Point Energy	-1819.68595657
Nuclear Repulsion	1913.21271653	Eh
Dispersion correction	-0.015704789	Eh

Report data

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