azafenidin_CONF3_gas

Title:	azafenidin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365177
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_CONF3_gas
Cl	0.334917	3.054673	0.742014
Cl	-4.582190	0.960589	0.463674
O	1.595775	-1.555322	1.434287
O	-3.235217	-1.501789	-0.096199
N	3.251490	-0.468937	0.209399
N	1.246610	0.255720	-0.009709
N	2.025840	1.044223	-0.809523
C	5.607523	-0.854383	-0.232237
C	5.687157	0.635578	-0.550510
C	4.430984	-1.158567	0.683136
C	4.449920	1.076171	-1.330987
C	3.216566	0.590637	-0.655396
C	1.969401	-0.708002	0.657663
C	-0.133218	0.456268	0.102340
C	-0.981328	-0.631453	-0.078775
C	-0.669340	1.698212	0.413379
C	-2.355542	-0.499952	0.046098
C	-2.045783	1.848006	0.503823
C	-2.881149	0.765063	0.325706
C	-2.728769	-2.801993	-0.299906
C	-3.843453	-3.733255	-0.339191
C	-4.732784	-4.534974	-0.377679
H	5.510698	-1.420762	-1.163133
H	6.522354	-1.199185	0.251167
H	6.583119	0.851126	-1.133138
H	5.771665	1.209658	0.376724
H	4.220837	-2.227398	0.723279
H	4.649916	-0.835124	1.704182
H	4.490925	0.659077	-2.341644
H	4.398702	2.159121	-1.441798
H	-0.533140	-1.585341	-0.314794
H	-2.466916	2.814932	0.739088
H	-2.171377	-2.863283	-1.243068
H	-2.040994	-3.086258	0.506148
H	-5.532259	-5.235413	-0.408752

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	1.719453
Cl2	C19	1.717791
O3	C13	1.208591
O4	C20	1.410148
O4	C17	1.340803
N5	C12	1.368133
N5	C10	1.446106
N5	C13	1.379074
N6	N7	1.366982
N6	C13	1.377161
N6	C14	1.398821
N7	C12	1.283481
C8	C10	1.521407
C8	H24	1.090634
C8	H23	1.093950
C8	C9	1.525655
C9	H26	1.093834
C9	H25	1.090259
C9	C11	1.527751
C10	H27	1.090033
C10	H28	1.093198
C11	H29	1.094110
C11	H30	1.089809
C11	C12	1.487726
C14	C15	1.391126
C14	C16	1.388019
C15	C17	1.386128
C15	H31	1.080037
C16	C18	1.387521
C17	C19	1.398108
C18	H32	1.080578
C18	C19	1.379249
C20	H34	1.097071
C20	C21	1.453036
C20	H33	1.097268
C21	C22	1.197975
C22	H35	1.063363

Total SCF energy

	Value	Units
Total Energy	-1814.55442838	Eh
Nuclear Repulsion	2013.85621501	Eh
Electronic Energy	-3828.41064339	Eh
One Electron Energy	-6490.38252287	Eh
Two Electron Energy	2661.97187948	Eh
Potential Energy	-3624.12289132	Eh
Kinetic Energy	1809.56846294	Eh
Virial Ratio	2.00275533
Dispersion correction	-0.016560371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.18085	-31.01993	2.16092
y	-15.52137	14.97387	-0.54749
z	-6.19655	5.41769	-0.77885
μ [Debye]			6.00205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.55442838	Eh
Final Single Point Energy	-1814.57098875
Nuclear Repulsion	2013.85621501	Eh
Dispersion correction	-0.016560371	Eh

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