azafenidin_CONF5_octanol

Title:	azafenidin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365165
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_CONF5_octanol
Cl	0.156535	2.633774	-1.505332
Cl	-4.753894	0.959975	-0.148185
O	1.833270	1.937767	1.188614
O	-3.410080	-1.304907	0.947526
N	3.155964	0.189491	0.395297
N	1.072847	0.136900	-0.085420
N	1.615143	-1.003996	-0.615136
C	5.449413	-0.536968	0.749274
C	5.302161	-1.311320	-0.554916
C	4.476266	0.628066	0.812531
C	3.914036	-1.939012	-0.646286
C	2.866837	-0.936755	-0.318843
C	1.995725	0.898331	0.576399
C	-0.310067	0.353857	-0.114334
C	-1.147624	-0.599732	0.452354
C	-0.850145	1.487100	-0.705725
C	-2.524122	-0.436521	0.435935
C	-2.223483	1.680515	-0.698986
C	-3.047416	0.726977	-0.136714
C	-2.954585	-2.557752	1.427846
C	-2.454687	-3.414398	0.358192
C	-2.046635	-4.119660	-0.523590
H	5.281037	-1.207639	1.596462
H	6.460346	-0.141614	0.852811
H	6.056450	-2.095903	-0.615499
H	5.470001	-0.643905	-1.404783
H	4.409446	1.031506	1.822594
H	4.802577	1.435395	0.153345
H	3.840191	-2.764043	0.068169
H	3.720798	-2.359656	-1.633298
H	-0.687226	-1.466758	0.906385
H	-2.651332	2.565142	-1.150254
H	-2.196820	-2.436971	2.208558
H	-3.823703	-3.019561	1.896807
H	-1.682019	-4.742194	-1.310135

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	1.722683
Cl2	C19	1.722349
O3	C13	1.217221
O4	C20	1.416970
O4	C17	1.341917
N5	C10	1.452456
N5	C13	1.371644
N5	C12	1.364559
N6	C13	1.367291
N6	N7	1.369791
N6	C14	1.400128
N7	C12	1.288041
C8	C10	1.519316
C8	H24	1.090417
C8	C9	1.523882
C8	H23	1.093562
C9	H26	1.093566
C9	C11	1.526184
C9	H25	1.090043
C10	H27	1.089705
C10	H28	1.092147
C11	H30	1.090172
C11	H29	1.093881
C11	C12	1.486056
C14	C15	1.389953
C14	C16	1.387684
C15	C17	1.386237
C15	H31	1.081594
C16	C18	1.386907
C17	C19	1.398389
C18	H32	1.081324
C18	C19	1.379946
C20	H33	1.094672
C20	H34	1.090210
C20	C21	1.458732
C21	C22	1.200600
C22	H35	1.067308

Solvation input


CPCM Dielectric	-0.03644272Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1814.58559064	Eh
Nuclear Repulsion	2043.76512191	Eh
Electronic Energy	-3858.35071255	Eh
One Electron Energy	-6551.12525388	Eh
Two Electron Energy	2692.77454132	Eh
Potential Energy	-3624.10489441	Eh
Kinetic Energy	1809.51930376	Eh
Virial Ratio	2.00279980
Dispersion correction	-0.017103218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.37817	-30.96127	2.41690
y	-19.43101	16.93763	-2.49338
z	5.76805	-5.48994	0.27811
μ [Debye]			8.85468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.58559064	Eh
Final Single Point Energy	-1814.60269386
CPCM Dielectric	-0.03644272	Eh
Nuclear Repulsion	2043.76512191	Eh
Dispersion correction	-0.017103218	Eh

Report data

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