piperalin_CONF260_octanol

Title:	piperalin_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435127
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_CONF260_octanol
Cl	4.900700	-3.016707	-0.669257
Cl	5.588038	-0.186855	0.510813
O	-0.953076	-1.212362	0.673923
O	-0.357827	-3.206393	-0.135792
N	-3.406426	2.079446	-0.164715
C	-4.852686	2.129477	0.057096
C	-5.253395	3.553011	0.448525
C	-2.948629	3.015258	-1.177689
C	-4.803722	4.585067	-0.576295
C	-3.308099	4.447378	-0.819108
C	-2.871062	0.753652	-0.401741
C	-5.701264	1.596307	-1.100670
C	-3.123379	-0.224236	0.739396
C	-2.354716	-1.515386	0.573299
C	-0.073126	-2.105156	0.269990
C	1.322978	-1.600532	0.360619
C	2.341541	-2.418524	-0.114272
C	1.633456	-0.350129	0.887986
C	3.656086	-1.990393	-0.070479
C	2.948059	0.076176	0.934963
C	3.962412	-0.737929	0.453855
H	-5.065378	1.497836	0.924411
H	-4.799470	3.789944	1.415797
H	-6.335958	3.594821	0.593192
H	-3.343960	2.780273	-2.180736
H	-1.861922	2.922937	-1.255341
H	-5.046320	5.592293	-0.229016
H	-5.345194	4.446602	-1.517616
H	-2.977306	5.114154	-1.619399
H	-2.761560	4.738828	0.083454
H	-3.238050	0.303556	-1.339772
H	-1.792038	0.870403	-0.533024
H	-5.558169	2.152817	-2.027953
H	-5.484659	0.547731	-1.313569
H	-6.761192	1.655677	-0.846345
H	-2.875403	0.239470	1.698331
H	-4.179386	-0.501881	0.789405
H	-2.567706	-1.974128	-0.395150
H	-2.620733	-2.231748	1.353391
H	2.112886	-3.392151	-0.526352
H	0.862845	0.305507	1.267838
H	3.187011	1.047287	1.346408

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	1.720732
Cl2	C21	1.717436
O3	C15	1.317025
O3	C14	1.437548
O4	C15	1.207657
N5	C11	1.449319
N5	C6	1.464026
N5	C8	1.453079
C6	H22	1.093821
C6	C12	1.531266
C6	C7	1.529782
C7	C9	1.522367
C7	H24	1.092986
C7	H23	1.094441
C8	C10	1.519463
C8	H25	1.103453
C8	H26	1.093382
C9	H27	1.092685
C9	C10	1.521448
C9	H28	1.094737
C10	H29	1.092923
C10	H30	1.094653
C11	H32	1.093233
C11	H31	1.103254
C11	C13	1.523851
C12	H33	1.090886
C12	H34	1.091675
C12	H35	1.091629
C13	H36	1.093651
C13	H37	1.093041
C13	C14	1.511787
C14	H39	1.092009
C14	H38	1.092567
C15	C16	1.487268
C16	C17	1.390001
C16	C18	1.392128
C17	C19	1.383200
C17	H40	1.081685
C18	C20	1.382796
C18	H41	1.080735
C19	C21	1.391915
C20	H42	1.081407
C20	C21	1.386775

Solvation input


CPCM Dielectric	-0.01777587Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.08914602	Eh
Nuclear Repulsion	1870.13800159	Eh
Electronic Energy	-3618.22714760	Eh
One Electron Energy	-6112.03200702	Eh
Two Electron Energy	2493.80485941	Eh
Potential Energy	-3491.09757668	Eh
Kinetic Energy	1743.00843066	Eh
Virial Ratio	2.00291491
Dispersion correction	-0.019075139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.60761	75.08858	-1.51903
y	36.22790	-34.90264	1.32526
z	-3.92536	4.23067	0.30531
μ [Debye]			5.18239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08914602	Eh
Final Single Point Energy	-1748.10822116
CPCM Dielectric	-0.01777587	Eh
Nuclear Repulsion	1870.13800159	Eh
Dispersion correction	-0.019075139	Eh

Report data

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