piperalin_CONF41_water

Title:	piperalin_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435026
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
piperalin_CONF41_water
Cl	3.198917	1.207519	-0.634123
Cl	5.114691	-0.176918	1.430577
O	-1.049853	-1.756136	-0.401718
O	-0.852327	-3.207078	1.290535
N	-3.031466	0.913867	-0.708700
C	-2.133325	2.068659	-0.732106
C	-2.120719	2.673339	-2.136129
C	-4.391606	1.235421	-1.106387
C	-3.520846	3.037515	-2.615224
C	-4.440059	1.828433	-2.505134
C	-2.988496	0.185891	0.544833
C	-2.416647	3.129559	0.335133
C	-3.318392	-1.296838	0.403514
C	-2.447133	-2.041524	-0.589397
C	-0.398157	-2.332613	0.588267
C	0.974051	-1.787263	0.757267
C	1.406523	-0.672943	0.045449
C	1.827145	-2.394039	1.673987
C	2.681685	-0.175447	0.249800
C	3.101690	-1.899096	1.874207
C	3.532165	-0.787555	1.165267
H	-1.129104	1.677033	-0.534114
H	-1.681680	1.950540	-2.830304
H	-1.469172	3.550125	-2.145206
H	-4.875709	1.928220	-0.397660
H	-4.988234	0.320785	-1.083997
H	-3.484210	3.398864	-3.645725
H	-3.922893	3.860000	-2.015637
H	-5.470323	2.099207	-2.744553
H	-4.135296	1.068431	-3.230552
H	-1.985151	0.283371	0.967644
H	-3.665936	0.614442	1.299091
H	-3.388864	3.609398	0.212396
H	-2.382295	2.708689	1.341300
H	-1.658582	3.913437	0.289466
H	-3.250402	-1.756203	1.392472
H	-4.352799	-1.439472	0.080120
H	-2.650645	-1.718771	-1.606480
H	-2.623307	-3.116416	-0.540052
H	0.759549	-0.178129	-0.665588
H	1.505530	-3.260289	2.235333
H	3.763895	-2.374706	2.584461

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	C19	1.720885
Cl2	C21	1.716874
O3	C15	1.317992
O3	C14	1.438423
O4	C15	1.210016
N5	C6	1.463130
N5	C11	1.450221
N5	C8	1.453111
C6	H22	1.095916
C6	C7	1.528750
C6	C12	1.531267
C7	H24	1.092405
C7	H23	1.094108
C7	C9	1.523979
C8	H25	1.103005
C8	C10	1.520034
C8	H26	1.092257
C9	H28	1.094362
C9	H27	1.092633
C9	C10	1.522810
C10	H30	1.093945
C10	H29	1.091826
C11	H32	1.100675
C11	C13	1.525545
C11	H31	1.093148
C12	H34	1.091185
C12	H33	1.091108
C12	H35	1.091427
C13	H37	1.093127
C13	H36	1.092555
C13	C14	1.516417
C14	H38	1.086299
C14	H39	1.090351
C15	C16	1.486244
C16	C17	1.391196
C16	C18	1.391518
C17	H40	1.081198
C17	C19	1.383944
C18	C20	1.381854
C18	H41	1.081173
C19	C21	1.391428
C20	H42	1.081287
C20	C21	1.386877

Solvation input


CPCM Dielectric	-0.01963550Eh
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	-1748.07599044	Eh
Nuclear Repulsion	1973.97531753	Eh
Electronic Energy	-3722.05130797	Eh
One Electron Energy	-6320.00944652	Eh
Two Electron Energy	2597.95813855	Eh
Potential Energy	-3491.09051291	Eh
Kinetic Energy	1743.01452247	Eh
Virial Ratio	2.00290386
Dispersion correction	-0.021355144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.83988	57.89323	-0.94664
y	14.80940	-14.36090	0.44850
z	-11.25087	11.12133	-0.12954
μ [Debye]			2.68286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07599044	Eh
Final Single Point Energy	-1748.09734558
CPCM Dielectric	-0.0196355	Eh
Nuclear Repulsion	1973.97531753	Eh
Dispersion correction	-0.021355144	Eh

Report data

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