azafenidin_CONF21_gas

Title:	azafenidin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365178
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_CONF21_gas
Cl	0.054850	2.563650	-1.615629
Cl	-4.733916	0.905008	0.099078
O	1.647873	-0.140431	-2.125825
O	-3.154112	-1.022840	1.716578
N	3.176420	-0.100470	-0.369627
N	1.133204	0.336729	0.109004
N	1.810727	0.326422	1.297956
C	5.586861	-0.282776	-0.165702
C	5.336076	-0.778955	1.255516
C	4.376638	-0.525720	-1.054742
C	4.195194	0.007731	1.897965
C	3.028424	0.072311	0.977584
C	1.934805	0.019241	-0.965916
C	-0.257725	0.479863	0.087519
C	-1.039696	-0.349042	0.879382
C	-0.874334	1.447125	-0.700406
C	-2.418080	-0.232099	0.897610
C	-2.255527	1.558137	-0.711382
C	-3.020788	0.723593	0.082322
C	-3.740847	-2.164299	1.113803
C	-2.754356	-3.141359	0.667982
C	-1.945036	-3.941022	0.288437
H	5.824042	0.784904	-0.144217
H	6.448516	-0.786750	-0.605278
H	6.238181	-0.674314	1.858863
H	5.093942	-1.845572	1.237577
H	4.454180	0.017255	-1.996373
H	4.293830	-1.587875	-1.301412
H	4.532236	1.026581	2.111573
H	3.884118	-0.422882	2.849592
H	-0.563941	-1.090435	1.506682
H	-2.731768	2.310946	-1.322886
H	-4.381808	-2.604172	1.878536
H	-4.383425	-1.886122	0.272281
H	-1.230035	-4.648382	-0.056874

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	1.716870
Cl2	C19	1.722788
O3	C13	1.205493
O4	C20	1.417930
O4	C17	1.355626
N5	C12	1.366285
N5	C13	1.382570
N5	C10	1.445940
N6	C13	1.377975
N6	N7	1.368485
N6	C14	1.398439
N7	C12	1.284522
C8	H24	1.090718
C8	C10	1.521201
C8	C9	1.526089
C8	H23	1.093918
C9	H26	1.093902
C9	H25	1.090308
C9	C11	1.527491
C10	H28	1.093561
C10	H27	1.089726
C11	C12	1.487489
C11	H29	1.094203
C11	H30	1.089858
C14	C15	1.387663
C14	C16	1.391628
C15	C17	1.383456
C15	H31	1.081440
C16	C18	1.385691
C17	C19	1.393305
C18	C19	1.382770
C18	H32	1.080492
C20	H33	1.090475
C20	H34	1.094737
C20	C21	1.458275
C21	C22	1.199381
C22	H35	1.063402

Total SCF energy

	Value	Units
Total Energy	-1814.55276924	Eh
Nuclear Repulsion	2045.04674745	Eh
Electronic Energy	-3859.59951669	Eh
One Electron Energy	-6553.00651799	Eh
Two Electron Energy	2693.40700131	Eh
Potential Energy	-3624.12180886	Eh
Kinetic Energy	1809.56903962	Eh
Virial Ratio	2.00275410
Dispersion correction	-0.017409477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.14651	-30.43270	1.71381
y	-15.80607	14.99551	-0.81056
z	7.50480	-6.83899	0.66581
μ [Debye]			5.10734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.55276924	Eh
Final Single Point Energy	-1814.57017872
Nuclear Repulsion	2045.04674745	Eh
Dispersion correction	-0.017409477	Eh

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