piperalin_CONF25_water

Title:	piperalin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435042
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_CONF25_water
Cl	3.639835	-3.463359	0.756613
Cl	5.394094	-1.116531	1.886645
O	-0.371599	-0.953440	-1.374422
O	0.021068	1.252768	-1.313535
N	-3.518551	1.113366	-0.507994
C	-3.141364	2.236798	0.353006
C	-3.566928	3.548927	-0.306664
C	-4.945760	1.072250	-0.786971
C	-5.054579	3.569957	-0.635906
C	-5.420970	2.347006	-1.464909
C	-3.029991	-0.165613	-0.021777
C	-3.646222	2.143823	1.795727
C	-2.774945	-1.175547	-1.135646
C	-1.632387	-0.833260	-2.066247
C	0.331592	0.112852	-1.053361
C	1.580635	-0.231412	-0.322981
C	1.980724	-1.550020	-0.134112
C	2.365504	0.803226	0.176976
C	3.155821	-1.826024	0.543152
C	3.534399	0.526831	0.860171
C	3.935530	-0.787687	1.043107
H	-2.047812	2.232652	0.398451
H	-2.993226	3.685238	-1.228339
H	-3.304990	4.382837	0.348948
H	-5.539850	0.900794	0.126103
H	-5.151591	0.221297	-1.439602
H	-5.308975	4.487933	-1.170521
H	-5.644764	3.577557	0.285590
H	-6.500907	2.290200	-1.619086
H	-4.964313	2.422552	-2.456413
H	-2.103697	-0.001087	0.535524
H	-3.724874	-0.621226	0.699809
H	-4.733717	2.171117	1.872453
H	-3.304905	1.229714	2.284150
H	-3.258665	2.981651	2.377815
H	-2.594963	-2.157322	-0.690481
H	-3.668268	-1.291250	-1.754555
H	-1.740155	0.158714	-2.499108
H	-1.579385	-1.552832	-2.881999
H	1.391761	-2.373796	-0.511739
H	2.070857	1.834382	0.042540
H	4.138033	1.333855	1.251445

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	1.720669
Cl2	C21	1.716713
O3	C14	1.443139
O3	C15	1.317018
O4	C15	1.209762
N5	C6	1.464818
N5	C11	1.452889
N5	C8	1.454800
C6	C7	1.529036
C6	C12	1.531329
C6	H22	1.094504
C7	C9	1.523794
C7	H24	1.092632
C7	H23	1.094166
C8	H25	1.102744
C8	H26	1.091977
C8	C10	1.520009
C9	H28	1.094318
C9	H27	1.092342
C9	C10	1.522202
C10	H29	1.092365
C10	H30	1.094223
C11	C13	1.525031
C11	H32	1.100514
C11	H31	1.093469
C12	H34	1.091169
C12	H33	1.090540
C12	H35	1.091322
C13	C14	1.512818
C13	H36	1.092908
C13	H37	1.092914
C14	H39	1.089057
C14	H38	1.087656
C15	C16	1.487307
C16	C18	1.391565
C16	C17	1.390852
C17	C19	1.384095
C17	H40	1.080780
C18	C20	1.381834
C18	H41	1.080820
C19	C21	1.391418
C20	H42	1.081091
C20	C21	1.386481

Solvation input


CPCM Dielectric	-0.02151763Eh
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	-1748.07649915	Eh
Nuclear Repulsion	1929.50629512	Eh
Electronic Energy	-3677.58279427	Eh
One Electron Energy	-6231.64028047	Eh
Two Electron Energy	2554.05748620	Eh
Potential Energy	-3491.08558137	Eh
Kinetic Energy	1743.00908223	Eh
Virial Ratio	2.00290728
Dispersion correction	-0.020576722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.39406	68.28949	-1.10457
y	30.37850	-30.72577	-0.34727
z	-9.22609	9.35724	0.13116
μ [Debye]			2.96191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07649915	Eh
Final Single Point Energy	-1748.09707587
CPCM Dielectric	-0.02151763	Eh
Nuclear Repulsion	1929.50629512	Eh
Dispersion correction	-0.020576722	Eh

Report data

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