azafenidin_CONF6_gas

Title:	azafenidin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365174
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
azafenidin_CONF6_gas
Cl	0.115788	3.056047	-0.836297
Cl	-4.638152	0.792912	0.110940
O	1.996821	1.934046	1.312869
O	-3.149196	-1.634210	0.387862
N	3.324379	0.341281	0.257792
N	1.223263	0.298093	-0.179352
N	1.778874	-0.761835	-0.844548
C	5.637684	-0.364155	0.462702
C	5.467920	-0.984521	-0.920723
C	4.639909	0.762538	0.685214
C	4.091302	-1.634666	-1.044329
C	3.033569	-0.699075	-0.575570
C	2.148270	1.001071	0.566275
C	-0.166166	0.447414	-0.137578
C	-0.946500	-0.677494	0.119052
C	-0.780766	1.671033	-0.359537
C	-2.327663	-0.595565	0.173447
C	-2.162500	1.770954	-0.259405
C	-2.928754	0.657047	0.007275
C	-2.585036	-2.923652	0.448804
C	-3.661457	-3.894967	0.548943
C	-4.521660	-4.724787	0.627989
H	5.507316	-1.134543	1.228374
H	6.645382	0.033834	0.587543
H	6.242287	-1.730644	-1.100668
H	5.590417	-0.215365	-1.688736
H	4.590466	1.055960	1.733695
H	4.934576	1.648369	0.115969
H	4.060817	-2.539353	-0.429389
H	3.875417	-1.945227	-2.066439
H	-0.431531	-1.616653	0.263922
H	-2.643628	2.725684	-0.416239
H	-1.987601	-3.133717	-0.447301
H	-1.919990	-3.022810	1.315838
H	-5.296431	-5.449701	0.699782

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	C16	1.717374
Cl2	C19	1.717919
O3	C13	1.204484
O4	C20	1.408776
O4	C17	1.341519
N5	C13	1.383372
N5	C10	1.445948
N5	C12	1.364333
N6	C13	1.380498
N6	N7	1.369174
N6	C14	1.398054
N7	C12	1.284736
C8	H24	1.090613
C8	C10	1.521349
C8	H23	1.093959
C8	C9	1.525627
C9	H25	1.090286
C9	C11	1.527431
C9	H26	1.093824
C10	H27	1.089887
C10	H28	1.093419
C11	H30	1.089846
C11	H29	1.094321
C11	C12	1.487906
C14	C15	1.392910
C14	C16	1.387171
C15	C17	1.384660
C15	H31	1.080833
C16	C18	1.388956
C17	C19	1.399271
C18	H32	1.080551
C18	C19	1.378061
C20	C21	1.453328
C20	H33	1.097297
C20	H34	1.097208
C21	C22	1.197831
C22	H35	1.063449

Total SCF energy

	Value	Units
Total Energy	-1814.55378466	Eh
Nuclear Repulsion	2014.43390698	Eh
Electronic Energy	-3828.98769164	Eh
One Electron Energy	-6491.56058794	Eh
Two Electron Energy	2662.57289630	Eh
Potential Energy	-3624.12080164	Eh
Kinetic Energy	1809.56701698	Eh
Virial Ratio	2.00275578
Dispersion correction	-0.016365336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.49269	-31.38589	2.10680
y	-19.58756	17.90468	-1.68287
z	0.95403	-1.24557	-0.29155
μ [Debye]			6.89370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.55378466	Eh
Final Single Point Energy	-1814.57015
Nuclear Repulsion	2014.43390698	Eh
Dispersion correction	-0.016365336	Eh

Report data

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