azafenidin_CONF2_gas

Title:	azafenidin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365179
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_CONF2_gas
Cl	0.244264	2.809651	-1.197475
Cl	-4.739490	1.136771	-0.188084
O	1.206467	-1.881351	-1.092426
O	-3.485484	-1.237296	0.791182
N	3.006059	-0.708969	-0.194692
N	1.063728	0.164611	0.042988
N	1.944323	1.027303	0.634273
C	5.367599	-1.159956	0.130475
C	5.549297	0.353867	0.188502
C	4.107300	-1.536246	-0.634349
C	4.401334	0.994426	0.966393
C	3.094575	0.481274	0.474179
C	1.680457	-0.940319	-0.500541
C	-0.309050	0.433113	-0.004774
C	-1.192057	-0.534690	0.458080
C	-0.803404	1.618562	-0.532847
C	-2.563840	-0.346459	0.389083
C	-2.172066	1.835856	-0.565294
C	-3.043576	0.864383	-0.115610
C	-3.067269	-2.502611	1.251300
C	-2.394785	-3.294883	0.228186
C	-1.795998	-3.901142	-0.614384
H	6.222291	-1.634609	-0.352855
H	5.319061	-1.560695	1.147237
H	5.589437	0.761186	-0.825799
H	6.498282	0.604888	0.663124
H	4.257554	-1.394467	-1.707936
H	3.842930	-2.582849	-0.483052
H	4.413879	2.081647	0.893217
H	4.502070	0.750891	2.028352
H	-0.773280	-1.450794	0.846950
H	-2.562139	2.759919	-0.967190
H	-2.417249	-2.405744	2.129796
H	-3.978605	-3.001760	1.581433
H	-1.252705	-4.419711	-1.367095

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	1.719893
Cl2	C19	1.719178
O3	C13	1.208526
O4	C20	1.409835
O4	C17	1.343392
N5	C12	1.368175
N5	C10	1.445828
N5	C13	1.379959
N6	N7	1.367225
N6	C13	1.377189
N6	C14	1.399605
N7	C12	1.283299
C8	H23	1.090597
C8	H24	1.093962
C8	C10	1.521481
C8	C9	1.525792
C9	H26	1.090344
C9	H25	1.093767
C9	C11	1.527498
C10	H28	1.090028
C10	H27	1.093282
C11	H29	1.089753
C11	H30	1.094173
C11	C12	1.487689
C14	C15	1.389452
C14	C16	1.388718
C15	C17	1.386355
C15	H31	1.079741
C16	C18	1.386184
C17	C19	1.396782
C18	H32	1.080541
C18	C19	1.380400
C20	H33	1.097116
C20	H34	1.090262
C20	C21	1.458318
C21	C22	1.198341
C22	H35	1.063323

Total SCF energy

	Value	Units
Total Energy	-1814.55450518	Eh
Nuclear Repulsion	2051.43430651	Eh
Electronic Energy	-3865.98881169	Eh
One Electron Energy	-6565.98274866	Eh
Two Electron Energy	2699.99393698	Eh
Potential Energy	-3624.12855164	Eh
Kinetic Energy	1809.57404646	Eh
Virial Ratio	2.00275228
Dispersion correction	-0.017568964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.84132	-31.70112	2.14020
y	-15.93818	15.32611	-0.61207
z	6.07404	-5.33273	0.74131
μ [Debye]			5.96355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.55450518	Eh
Final Single Point Energy	-1814.57207415
Nuclear Repulsion	2051.43430651	Eh
Dispersion correction	-0.017568964	Eh

Report data

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