piperalin_CONF133_water

Title:	piperalin_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435082
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_CONF133_water
Cl	2.407142	2.095544	1.181181
Cl	4.850735	0.351214	0.260088
O	-1.460848	-1.341145	1.332991
O	-0.733417	-3.325100	0.595182
N	-3.079306	0.767836	-0.367828
C	-3.726680	2.084499	-0.314778
C	-2.662469	3.179002	-0.236206
C	-2.158121	0.639893	-1.487409
C	-1.687139	3.106259	-1.403765
C	-1.079718	1.712800	-1.470089
C	-4.054256	-0.307858	-0.339063
C	-4.726726	2.365486	-1.442170
C	-3.512181	-1.687131	0.018130
C	-2.827751	-1.789503	1.368477
C	-0.534807	-2.168203	0.888412
C	0.798791	-1.523298	0.775839
C	0.974513	-0.169542	1.041791
C	1.883838	-2.290963	0.363086
C	2.219304	0.411661	0.879182
C	3.129386	-1.711488	0.211567
C	3.301097	-0.358297	0.464738
H	-4.292534	2.108703	0.622934
H	-2.107902	3.071646	0.700733
H	-3.153471	4.154041	-0.198926
H	-2.682748	0.674755	-2.456727
H	-1.682421	-0.341638	-1.442864
H	-0.905698	3.861793	-1.292558
H	-2.201897	3.333228	-2.342351
H	-0.452307	1.599624	-2.357189
H	-0.428308	1.564161	-0.604252
H	-4.812729	-0.045242	0.404542
H	-4.590193	-0.408067	-1.296308
H	-5.552620	1.653492	-1.442014
H	-5.161621	3.357355	-1.308779
H	-4.271894	2.340333	-2.433110
H	-4.372496	-2.360466	0.046298
H	-2.866277	-2.083214	-0.768607
H	-2.866091	-2.809718	1.750240
H	-3.310817	-1.144621	2.101544
H	0.148079	0.445864	1.367238
H	1.766606	-3.345272	0.153040
H	3.970066	-2.309567	-0.111447

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	1.721031
Cl2	C21	1.716585
O3	C15	1.318798
O3	C14	1.438995
O4	C15	1.209893
N5	C6	1.468165
N5	C8	1.455477
N5	C11	1.452058
C6	H22	1.095482
C6	C7	1.528612
C6	C12	1.532990
C7	H23	1.094040
C7	H24	1.092325
C7	C9	1.523074
C8	H25	1.102736
C8	C10	1.521309
C8	H26	1.091640
C9	H27	1.092634
C9	C10	1.521541
C9	H28	1.094273
C10	H30	1.093665
C10	H29	1.092428
C11	C13	1.524410
C11	H32	1.101630
C11	H31	1.094165
C12	H35	1.090627
C12	H34	1.091206
C12	H33	1.090429
C13	H36	1.092847
C13	H37	1.092259
C13	C14	1.517353
C14	H38	1.089978
C14	H39	1.089318
C15	C16	1.485617
C16	C17	1.390778
C16	C18	1.391762
C17	H40	1.080571
C17	C19	1.383381
C18	C20	1.382078
C18	H41	1.081402
C19	C21	1.390998
C20	C21	1.387338
C20	H42	1.081101

Solvation input


CPCM Dielectric	-0.02109953Eh
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	-1748.07576878	Eh
Nuclear Repulsion	2021.55624329	Eh
Electronic Energy	-3769.63201207	Eh
One Electron Energy	-6415.53051816	Eh
Two Electron Energy	2645.89850609	Eh
Potential Energy	-3491.08055276	Eh
Kinetic Energy	1743.00478398	Eh
Virial Ratio	2.00290933
Dispersion correction	-0.022912863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.09720	52.91912	-1.17808
y	6.34623	-6.13976	0.20647
z	-15.11645	14.83622	-0.28023
μ [Debye]			3.12241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07576878	Eh
Final Single Point Energy	-1748.09868164
CPCM Dielectric	-0.02109953	Eh
Nuclear Repulsion	2021.55624329	Eh
Dispersion correction	-0.022912863	Eh

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