etobenzanid_CONF81_gas

Title:	etobenzanid_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379517
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_CONF81_gas
Cl	-3.003927	-1.887828	-0.294046
Cl	-6.046002	-1.370555	0.040445
O	4.748946	-1.092161	-1.035595
O	6.144218	-0.582886	0.672828
O	-0.319772	2.532048	0.131454
N	-1.313475	0.491020	-0.106423
C	1.066470	0.677491	-0.348149
C	3.584602	-0.464506	-0.765629
C	-2.662825	0.783103	0.038342
C	1.205406	-0.485100	-1.106277
C	2.212405	1.263178	0.176392
C	-0.239846	1.344490	-0.090164
C	2.447079	-1.047719	-1.319315
C	3.461506	0.696837	-0.006667
C	-3.577944	-0.279475	-0.028633
C	-3.161411	2.070446	0.243209
C	5.954103	-0.494316	-0.698275
C	-4.940380	-0.055927	0.113656
C	-4.523284	2.274319	0.373873
C	-5.423055	1.226192	0.314003
C	7.372730	-0.043120	1.099117
C	7.468887	-0.170158	2.601889
H	0.348022	-0.949878	-1.578937
H	2.122136	2.171747	0.756132
H	2.551039	-1.938627	-1.924047
H	4.316595	1.155854	0.467052
H	-1.096261	-0.490545	-0.162045
H	-2.481308	2.902727	0.303588
H	6.723713	-1.053528	-1.245884
H	5.982648	0.556221	-1.037278
H	-4.889085	3.279752	0.531048
H	-6.485367	1.390667	0.420826
H	8.211355	-0.569455	0.620689
H	7.456444	1.013792	0.804743
H	8.416752	0.238511	2.950803
H	7.415558	-1.212903	2.912794
H	6.664708	0.374406	3.095980

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	1.728218
Cl2	C18	1.719304
O3	C8	1.350011
O3	C17	1.386942
O4	C17	1.387051
O4	C21	1.407946
O5	C12	1.210701
N6	C9	1.388170
N6	H27	1.006849
N6	C12	1.371625
C7	C10	1.394876
C7	C12	1.489263
C7	C11	1.389726
C8	C13	1.393077
C8	C14	1.392801
C9	C16	1.395640
C9	C15	1.403923
C10	H23	1.083759
C10	C13	1.379738
C11	H24	1.081547
C11	C14	1.383657
C13	H25	1.081770
C14	H26	1.079946
C15	C18	1.387967
C16	H28	1.076512
C16	C19	1.383234
C17	H29	1.097676
C17	H30	1.104249
C18	C20	1.384537
C19	C20	1.382658
C19	H31	1.081393
C20	H32	1.080264
C21	C22	1.511194
C21	H34	1.100330
C21	H33	1.099643
C22	H35	1.089587
C22	H37	1.089670
C22	H36	1.089414

Total SCF energy

	Value	Units
Total Energy	-1819.66769770	Eh
Nuclear Repulsion	1910.43766531	Eh
Electronic Energy	-3730.10536301	Eh
One Electron Energy	-6291.46447308	Eh
Two Electron Energy	2561.35911007	Eh
Potential Energy	-3634.23901332	Eh
Kinetic Energy	1814.57131562	Eh
Virial Ratio	2.00280859
Dispersion correction	-0.015246469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.80264	-53.22836	1.57428
y	10.84560	-10.81686	0.02874
z	6.82553	-6.86220	-0.03666
μ [Debye]			4.00326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6676977	Eh
Final Single Point Energy	-1819.68294417
Nuclear Repulsion	1910.43766531	Eh
Dispersion correction	-0.015246469	Eh

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