azafenidin_CONF13_gas

Title:	azafenidin_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365180
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_CONF13_gas
Cl	0.203525	2.985739	0.084822
Cl	-4.686181	0.892532	0.648083
O	1.596595	-1.168800	2.080684
O	-3.242595	-1.696462	0.772184
N	3.169372	-0.493752	0.502244
N	1.138783	0.105474	0.168318
N	1.863535	0.619165	-0.871457
C	5.518661	-0.946270	0.101786
C	5.541088	0.372435	-0.665286
C	4.386999	-0.972447	1.118055
C	4.263051	0.527458	-1.487166
C	3.071035	0.250545	-0.641460
C	1.913143	-0.599604	1.063853
C	-0.240298	0.312422	0.271205
C	-1.079704	-0.778260	0.448624
C	-0.792276	1.590747	0.216887
C	-2.449366	-0.616850	0.567288
C	-2.163165	1.763149	0.312924
C	-2.986259	0.665092	0.487145
C	-3.865226	-2.227317	-0.385612
C	-2.914229	-2.838060	-1.308238
C	-2.128460	-3.332425	-2.067637
H	5.407358	-1.776419	-0.601947
H	6.461182	-1.105450	0.626960
H	6.408160	0.413211	-1.325029
H	5.641642	1.206653	0.035051
H	4.214809	-1.977668	1.502694
H	4.630334	-0.337347	1.974121
H	4.280883	-0.179093	-2.322497
H	4.173773	1.522638	-1.922205
H	-0.665801	-1.775204	0.503183
H	-2.585936	2.756682	0.273093
H	-4.570172	-2.977884	-0.026142
H	-4.445523	-1.463048	-0.913252
H	-1.434983	-3.768223	-2.745450

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	1.719030
Cl2	C19	1.722604
O3	C13	1.207531
O4	C20	1.417733
O4	C17	1.355270
N5	C13	1.380116
N5	C10	1.446025
N5	C12	1.368103
N6	N7	1.367580
N6	C13	1.377952
N6	C14	1.398312
N7	C12	1.283291
C8	H24	1.090638
C8	H23	1.093973
C8	C10	1.521232
C8	C9	1.525741
C9	H26	1.093848
C9	H25	1.090292
C9	C11	1.527383
C10	H28	1.093349
C10	H27	1.089984
C11	H29	1.094217
C11	H30	1.089776
C11	C12	1.487549
C14	C15	1.387684
C14	C16	1.393465
C15	C17	1.384236
C15	H31	1.080828
C16	C18	1.385021
C17	C19	1.392139
C18	C19	1.383317
C18	H32	1.080477
C20	H33	1.090650
C20	H34	1.095105
C20	C21	1.458986
C21	C22	1.199382
C22	H35	1.063137

Total SCF energy

	Value	Units
Total Energy	-1814.55210659	Eh
Nuclear Repulsion	2041.88804208	Eh
Electronic Energy	-3856.44014867	Eh
One Electron Energy	-6546.65705872	Eh
Two Electron Energy	2690.21691005	Eh
Potential Energy	-3624.12251547	Eh
Kinetic Energy	1809.57040888	Eh
Virial Ratio	2.00275297
Dispersion correction	-0.017471503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.78745	-30.05014	1.73730
y	-14.21673	13.93670	-0.28003
z	-6.71463	5.54287	-1.17177
μ [Debye]			5.37376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.55210659	Eh
Final Single Point Energy	-1814.56957809
Nuclear Repulsion	2041.88804208	Eh
Dispersion correction	-0.017471503	Eh

Report data

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