azafenidin_CONF18_gas

Title:	azafenidin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/291924
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

35
azafenidin_CONF18_gas
Cl	0.084072	2.977447	0.157692
Cl	-4.729248	0.724557	-0.483899
O	1.886467	1.414157	-1.904571
O	-3.206744	-1.818023	-0.504848
N	3.224541	0.116019	-0.509219
N	1.123394	0.152684	-0.084958
N	1.680936	-0.713323	0.816177
C	5.550382	-0.580987	-0.521054
C	5.369526	-0.860446	0.968064
C	4.538644	0.441109	-1.017215
C	4.001292	-1.489178	1.224789
C	2.936762	-0.702766	0.545127
C	2.045518	0.675933	-0.965213
C	-0.264389	0.308642	-0.157191
C	-1.068518	-0.816271	-0.272592
C	-0.858301	1.566243	-0.100300
C	-2.444876	-0.706837	-0.356723
C	-2.234146	1.691735	-0.210342
C	-3.020845	0.561591	-0.336054
C	-3.778851	-2.329294	0.688230
C	-2.778362	-2.827539	1.625293
C	-1.946745	-3.223372	2.393883
H	6.553495	-0.205259	-0.726136
H	5.442479	-1.513633	-1.082506
H	5.468431	0.069367	1.535672
H	6.152571	-1.529390	1.326281
H	4.814563	1.443702	-0.679061
H	4.497016	0.469561	-2.105951
H	3.776867	-1.562176	2.288829
H	3.992491	-2.510411	0.831504
H	-0.612422	-1.796288	-0.302641
H	-2.691475	2.670147	-0.180606
H	-4.401468	-1.576883	1.184365
H	-4.437386	-3.141033	0.376011
H	-1.207272	-3.567686	3.076262

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	1.716428
Cl2	C19	1.722515
O3	C13	1.205266
O4	C20	1.418499
O4	C17	1.355403
N5	C10	1.445894
N5	C13	1.382581
N5	C12	1.365603
N6	C14	1.398386
N6	C13	1.378024
N6	N7	1.368527
N7	C12	1.284787
C8	C9	1.525870
C8	C10	1.521338
C8	H24	1.093938
C8	H23	1.090626
C9	C11	1.527506
C9	H25	1.093852
C9	H26	1.090397
C10	H27	1.093468
C10	H28	1.089903
C11	C12	1.487820
C11	H30	1.094380
C11	H29	1.089897
C14	C16	1.391951
C14	C15	1.387577
C15	C17	1.383263
C15	H31	1.081369
C16	C18	1.385932
C17	C19	1.393225
C18	C19	1.382724
C18	H32	1.080428
C20	C21	1.458531
C20	H33	1.095411
C20	H34	1.090903
C21	C22	1.199584
C22	H35	1.063491

Total SCF energy

	Value	Units
Total Energy	-1814.55248548	Eh
Nuclear Repulsion	2045.87124145	Eh
Electronic Energy	-3860.42372693	Eh
One Electron Energy	-6554.68599565	Eh
Two Electron Energy	2694.26226873	Eh
Potential Energy	-3624.12210283	Eh
Kinetic Energy	1809.56961736	Eh
Virial Ratio	2.00275362
Dispersion correction	-0.017518842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.93850	-30.25889	1.67961
y	-17.11190	15.99924	-1.11266
z	5.58232	-4.57166	1.01066
μ [Debye]			5.72921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.55248548	Eh
Nuclear Repulsion	2045.87124145	Eh
Dispersion correction	-0.017518842	Eh

Report data

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