azafenidin_CONF21_water

Title:	azafenidin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365159
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_CONF21_water
Cl	0.090589	2.576724	-1.537985
Cl	-4.728360	0.952738	0.140918
O	1.593963	-0.243958	-2.080361
O	-3.191027	-1.049377	1.685280
N	3.161827	-0.126047	-0.358381
N	1.129208	0.310948	0.138795
N	1.828689	0.368069	1.316411
C	5.581639	-0.301100	-0.190307
C	5.350062	-0.744634	1.248771
C	4.360826	-0.570119	-1.052464
C	4.227354	0.075160	1.878817
C	3.045607	0.105665	0.982004
C	1.916541	-0.037525	-0.920451
C	-0.262718	0.463004	0.117513
C	-1.055656	-0.382235	0.880717
C	-0.865811	1.458811	-0.644929
C	-2.432572	-0.242516	0.896545
C	-2.244132	1.597498	-0.656981
C	-3.018949	0.748832	0.112573
C	-3.766521	-2.181837	1.033662
C	-2.758176	-3.153642	0.629855
C	-1.919509	-3.943691	0.290424
H	5.824296	0.764669	-0.211295
H	6.427858	-0.830283	-0.628440
H	6.259726	-0.617844	1.834942
H	5.098545	-1.808276	1.275314
H	4.428059	-0.045861	-2.004606
H	4.269624	-1.637021	-1.263508
H	4.570064	1.101804	2.036399
H	3.934396	-0.314962	2.853292
H	-0.592205	-1.152790	1.482943
H	-2.709836	2.374568	-1.247071
H	-4.449693	-2.627080	1.757007
H	-4.360555	-1.883878	0.165005
H	-1.178310	-4.650178	-0.010378

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	1.721040
Cl2	C19	1.721763
O3	C13	1.221500
O4	C20	1.427678
O4	C17	1.359552
N5	C12	1.365221
N5	C13	1.369122
N5	C10	1.454837
N6	C13	1.365038
N6	N7	1.370881
N6	C14	1.400369
N7	C12	1.289020
C8	C9	1.523580
C8	H24	1.089992
C8	C10	1.518575
C8	H23	1.093246
C9	H26	1.093298
C9	H25	1.089569
C9	C11	1.526268
C10	H28	1.091392
C10	H27	1.089009
C11	C12	1.483823
C11	H29	1.093746
C11	H30	1.089780
C14	C15	1.387682
C14	C16	1.391643
C15	C17	1.384077
C15	H31	1.082228
C16	C18	1.385333
C17	C19	1.393277
C18	C19	1.383036
C18	H32	1.081168
C20	H33	1.090043
C20	H34	1.093719
C20	C21	1.457472
C21	C22	1.201147
C22	H35	1.067231

Solvation input


CPCM Dielectric	-0.04073338Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1814.57419265	Eh
Nuclear Repulsion	2045.29145687	Eh
Electronic Energy	-3859.86564951	Eh
One Electron Energy	-6554.20134742	Eh
Two Electron Energy	2694.33569791	Eh
Potential Energy	-3624.08784351	Eh
Kinetic Energy	1809.51365087	Eh
Virial Ratio	2.00279663
Dispersion correction	-0.017483021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.12745	-29.93454	2.19291
y	-15.81508	14.81933	-0.99575
z	6.95034	-5.90967	1.04066
μ [Debye]			6.66869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.57419265	Eh
Final Single Point Energy	-1814.59167567
CPCM Dielectric	-0.04073338	Eh
Nuclear Repulsion	2045.29145687	Eh
Dispersion correction	-0.017483021	Eh

Report data

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