piperalin_CONF70_octanol

Title:	piperalin_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435100
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_CONF70_octanol
Cl	3.769588	0.992905	-0.666946
Cl	5.567467	-1.550346	-0.252243
O	-0.812771	-0.530970	1.256217
O	-0.651031	-2.648999	1.953717
N	-3.299902	1.217365	-0.652385
C	-4.703962	1.516943	-0.909121
C	-5.035753	2.886074	-0.312596
C	-2.378929	2.185369	-1.213516
C	-4.101399	3.974691	-0.829961
C	-2.646306	3.566912	-0.634704
C	-2.937511	-0.174925	-0.827236
C	-5.117738	1.431581	-2.383125
C	-3.087550	-0.969953	0.468395
C	-2.210954	-0.458931	1.591698
C	-0.163403	-1.660625	1.460963
C	1.257932	-1.590394	1.028109
C	1.795664	-0.448183	0.445163
C	2.061518	-2.711115	1.213533
C	3.122731	-0.430925	0.051864
C	3.385533	-2.694258	0.820015
C	3.921226	-1.555645	0.236885
H	-5.292175	0.769428	-0.366122
H	-4.948099	2.824173	0.776350
H	-6.076743	3.139256	-0.529722
H	-2.416330	2.233976	-2.314537
H	-1.361902	1.878306	-0.958508
H	-4.304835	4.916723	-0.314794
H	-4.291404	4.162641	-1.891110
H	-1.976039	4.293933	-1.098782
H	-2.409155	3.551894	0.433406
H	-3.528698	-0.667564	-1.609729
H	-1.902429	-0.237347	-1.171870
H	-4.881949	0.457493	-2.815491
H	-6.196115	1.570505	-2.480394
H	-4.636378	2.187939	-3.004635
H	-4.121914	-0.914223	0.820909
H	-2.889943	-2.028038	0.277408
H	-2.401775	-0.992818	2.522951
H	-2.396631	0.599316	1.764774
H	1.192672	0.435423	0.289854
H	1.657342	-3.606101	1.666013
H	4.006275	-3.568032	0.963932

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	1.721163
Cl2	C21	1.717377
O3	C14	1.439671
O3	C15	1.318985
O4	C15	1.207258
N5	C6	1.458439
N5	C11	1.449266
N5	C8	1.449169
C6	C12	1.533357
C6	H22	1.095272
C6	C7	1.529852
C7	H24	1.093117
C7	H23	1.094220
C7	C9	1.525048
C8	H26	1.092548
C8	C10	1.521570
C8	H25	1.102728
C9	C10	1.523714
C9	H28	1.094287
C9	H27	1.092798
C10	H30	1.094224
C10	H29	1.092330
C11	H31	1.097493
C11	C13	1.527495
C11	H32	1.092732
C12	H34	1.091631
C12	H33	1.091505
C12	H35	1.090899
C13	H37	1.093192
C13	H36	1.094203
C13	C14	1.513728
C14	H38	1.090266
C14	H39	1.088264
C15	C16	1.487443
C16	C18	1.391455
C16	C17	1.390549
C17	C19	1.384229
C17	H40	1.080962
C18	H41	1.081248
C18	C20	1.381360
C19	C21	1.391698
C20	C21	1.386884
C20	H42	1.081441

Solvation input


CPCM Dielectric	-0.01509200Eh
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	-1748.08639026	Eh
Nuclear Repulsion	1923.67446539	Eh
Electronic Energy	-3671.76085566	Eh
One Electron Energy	-6219.34619926	Eh
Two Electron Energy	2547.58534361	Eh
Potential Energy	-3491.10191690	Eh
Kinetic Energy	1743.01552664	Eh
Virial Ratio	2.00290925
Dispersion correction	-0.020357835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.06318	67.11858	-0.94459
y	20.31183	-19.95361	0.35822
z	-7.35828	6.99424	-0.36404
μ [Debye]			2.72944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08639026	Eh
Final Single Point Energy	-1748.1067481
CPCM Dielectric	-0.015092	Eh
Nuclear Repulsion	1923.67446539	Eh
Dispersion correction	-0.020357835	Eh

Report data

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