azafenidin_CONF2_water

Title:	azafenidin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365160
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_water
Cl	0.192275	2.740311	-1.369641
Cl	-4.750943	1.062434	-0.163197
O	1.183105	-1.842501	-1.103862
O	-3.436224	-1.229087	0.943578
N	2.997409	-0.697934	-0.188085
N	1.069038	0.199076	0.026333
N	1.954237	1.059682	0.619781
C	5.352232	-1.180427	0.160373
C	5.557292	0.328793	0.211832
C	4.102510	-1.537098	-0.624492
C	4.409683	0.993351	0.967590
C	3.102297	0.494762	0.471211
C	1.681330	-0.903758	-0.497315
C	-0.308865	0.447447	-0.006165
C	-1.164363	-0.498585	0.543138
C	-0.832348	1.585865	-0.605938
C	-2.540653	-0.340116	0.477025
C	-2.203506	1.785744	-0.626390
C	-3.046376	0.826807	-0.099003
C	-2.986451	-2.527841	1.302379
C	-2.398476	-3.237161	0.171333
C	-1.878472	-3.778501	-0.766321
H	6.201414	-1.671467	-0.314774
H	5.279442	-1.577068	1.176703
H	5.621567	0.729804	-0.803334
H	6.497463	0.567064	0.708645
H	4.264001	-1.379788	-1.692854
H	3.828021	-2.581256	-0.478483
H	4.441518	2.079372	0.881983
H	4.488384	0.755598	2.032250
H	-0.724028	-1.357715	1.029814
H	-2.616736	2.675554	-1.080777
H	-2.279217	-2.487266	2.136444
H	-3.873039	-3.051895	1.658339
H	-1.423592	-4.268453	-1.597986

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	1.722161
Cl2	C19	1.721973
O3	C13	1.223669
O4	C20	1.420491
O4	C17	1.345358
N5	C12	1.366820
N5	C10	1.454612
N5	C13	1.367498
N6	N7	1.369818
N6	C13	1.365779
N6	C14	1.400486
N7	C12	1.288119
C8	H23	1.089952
C8	H24	1.093412
C8	C10	1.518233
C8	C9	1.523956
C9	H26	1.089733
C9	H25	1.093391
C9	C11	1.526373
C10	H28	1.089463
C10	H27	1.091890
C11	H29	1.089855
C11	H30	1.093719
C11	C12	1.484669
C14	C15	1.388736
C14	C16	1.389157
C15	C17	1.386960
C15	H31	1.081135
C16	C18	1.385801
C17	C19	1.396164
C18	H32	1.081198
C18	C19	1.381350
C20	H33	1.094299
C20	H34	1.089669
C20	C21	1.458806
C21	C22	1.201103
C22	H35	1.067069

Solvation input


CPCM Dielectric	-0.04316857Eh
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	-1814.57681315	Eh
Nuclear Repulsion	2052.71644336	Eh
Electronic Energy	-3867.29325651	Eh
One Electron Energy	-6569.34423410	Eh
Two Electron Energy	2702.05097759	Eh
Potential Energy	-3624.08533544	Eh
Kinetic Energy	1809.50852230	Eh
Virial Ratio	2.00280092
Dispersion correction	-0.017660188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.02018	-31.12711	2.89308
y	-15.75291	15.13863	-0.61427
z	6.44399	-5.15813	1.28586
μ [Debye]			8.19731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.57681315	Eh
Final Single Point Energy	-1814.59447334
CPCM Dielectric	-0.04316857	Eh
Nuclear Repulsion	2052.71644336	Eh
Dispersion correction	-0.017660188	Eh

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