etobenzanid_CONF6_gas

Title:	etobenzanid_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379521
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_CONF6_gas
Cl	-2.844893	-1.920949	-0.192830
Cl	-5.909835	-1.449896	-0.368058
O	4.882404	-1.039476	0.757188
O	6.512111	0.388907	-0.139079
O	-0.329254	2.550437	0.442690
N	-1.225851	0.508602	-0.029892
C	1.132707	0.693525	0.401557
C	3.695761	-0.411116	0.627910
C	-2.586696	0.777737	-0.089893
C	2.268233	1.483632	0.263300
C	1.304231	-0.664143	0.673581
C	-0.195914	1.357409	0.285027
C	3.540641	0.947382	0.357768
C	2.565661	-1.211334	0.786314
C	-3.469616	-0.309746	-0.180530
C	-3.124118	2.065202	-0.072619
C	6.053627	-0.285574	0.967166
C	-4.841029	-0.107868	-0.256403
C	-4.493819	2.246414	-0.141748
C	-5.362399	1.174542	-0.236099
C	7.092351	-0.388452	-1.170988
C	6.087333	-0.932301	-2.169485
H	2.153326	2.540498	0.064362
H	0.455368	-1.314865	0.848776
H	4.393329	1.590470	0.196669
H	2.689675	-2.260939	1.017208
H	-0.972638	-0.441871	-0.241426
H	-2.468372	2.916372	-0.005470
H	5.884008	0.465457	1.745746
H	6.783131	-1.021768	1.324875
H	-4.890830	3.252128	-0.127135
H	-6.431100	1.321230	-0.294118
H	7.791257	0.278177	-1.678916
H	7.685326	-1.206675	-0.741080
H	6.616219	-1.370862	-3.016659
H	5.449841	-0.135597	-2.552256
H	5.450567	-1.702860	-1.739575

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	1.728122
Cl2	C18	1.719259
O3	C8	1.348952
O3	C17	1.408624
O4	C21	1.416263
O4	C17	1.374376
O5	C12	1.210765
N6	C9	1.388500
N6	H27	1.006113
N6	C12	1.371283
C7	C11	1.395235
C7	C12	1.489817
C7	C10	1.390253
C8	C14	1.393760
C8	C13	1.393756
C9	C16	1.395237
C9	C15	1.403703
C10	H23	1.081548
C10	C13	1.384020
C11	H24	1.083836
C11	C14	1.379613
C13	H25	1.080089
C14	H26	1.081833
C15	C18	1.388267
C16	H28	1.076570
C16	C19	1.383365
C17	H29	1.094991
C17	H30	1.096409
C18	C20	1.384491
C19	H31	1.081338
C19	C20	1.382839
C20	H32	1.080280
C21	H33	1.091263
C21	H34	1.098148
C21	C22	1.517508
C22	H35	1.090761
C22	H37	1.088143
C22	H36	1.089792

Total SCF energy

	Value	Units
Total Energy	-1819.66982276	Eh
Nuclear Repulsion	1931.55852963	Eh
Electronic Energy	-3751.22835239	Eh
One Electron Energy	-6333.76220740	Eh
Two Electron Energy	2582.53385501	Eh
Potential Energy	-3634.24591497	Eh
Kinetic Energy	1814.57609221	Eh
Virial Ratio	2.00280712
Dispersion correction	-0.016457566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.76860	-48.50052	1.26808
y	7.34350	-7.87191	-0.52841
z	-3.83912	3.63034	-0.20878
μ [Debye]			3.53195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.66982276	Eh
Final Single Point Energy	-1819.68628032
Nuclear Repulsion	1931.55852963	Eh
Dispersion correction	-0.016457566	Eh

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