piperalin_CONF2_octanol

Title:	piperalin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435145
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_CONF2_octanol
Cl	3.043611	-0.171969	-1.992321
Cl	4.458354	0.834632	0.627585
O	-1.308644	-2.341495	-0.159172
O	-1.529605	-1.780451	1.999130
N	-2.506768	0.467011	-0.359070
C	-2.434765	1.444382	0.729910
C	-1.107792	2.200539	0.647880
C	-2.374713	1.077170	-1.672859
C	-0.905047	2.866062	-0.706725
C	-1.064823	1.836212	-1.815443
C	-3.679972	-0.389390	-0.276130
C	-3.624299	2.406887	0.817382
C	-3.525158	-1.731870	-0.988292
C	-2.673891	-2.767454	-0.282334
C	-0.899852	-1.793950	0.968099
C	0.458617	-1.203110	0.853318
C	1.076206	-1.028049	-0.379051
C	1.090286	-0.758425	2.009961
C	2.307904	-0.401319	-0.453059
C	2.324721	-0.141785	1.937648
C	2.934472	0.045835	0.705969
H	-2.425156	0.867273	1.660210
H	-0.288727	1.498173	0.825499
H	-1.065199	2.938909	1.452669
H	-3.216389	1.753925	-1.898914
H	-2.411829	0.293083	-2.432005
H	0.083254	3.329731	-0.753926
H	-1.629584	3.674428	-0.846344
H	-1.031885	2.311973	-2.798578
H	-0.231740	1.127346	-1.780499
H	-3.900973	-0.575959	0.778654
H	-4.572966	0.109162	-0.685521
H	-3.722101	3.050048	-0.058297
H	-4.569095	1.874650	0.940167
H	-3.511822	3.057849	1.686422
H	-4.518111	-2.180503	-1.084315
H	-3.166723	-1.594041	-2.011377
H	-2.636265	-3.683911	-0.871267
H	-3.085985	-3.017872	0.695622
H	0.601827	-1.359030	-1.292041
H	0.620075	-0.885346	2.975399
H	2.814012	0.202535	2.838505

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	1.721393
Cl2	C21	1.717720
O3	C15	1.318202
O3	C14	1.435447
O4	C15	1.208220
N5	C6	1.465031
N5	C8	1.454570
N5	C11	1.454892
C6	H22	1.094808
C6	C12	1.532664
C6	C7	1.529497
C7	C9	1.522820
C7	H23	1.093496
C7	H24	1.093019
C8	H26	1.092004
C8	H25	1.103411
C8	C10	1.520621
C9	C10	1.521636
C9	H27	1.092683
C9	H28	1.094488
C10	H30	1.094413
C10	H29	1.092698
C11	H31	1.093718
C11	C13	1.527545
C11	H32	1.101632
C12	H35	1.091619
C12	H34	1.091326
C12	H33	1.090887
C13	C14	1.515080
C13	H37	1.092783
C13	H36	1.093822
C14	H39	1.090380
C14	H38	1.090023
C15	C16	1.485835
C16	C18	1.390889
C16	C17	1.389531
C17	C19	1.383961
C17	H40	1.080803
C18	C20	1.381776
C18	H41	1.081332
C19	C21	1.391359
C20	H42	1.081437
C20	C21	1.387094

Solvation input


CPCM Dielectric	-0.01561741Eh
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	-1748.08574497	Eh
Nuclear Repulsion	2096.31565085	Eh
Electronic Energy	-3844.40139582	Eh
One Electron Energy	-6565.40842742	Eh
Two Electron Energy	2721.00703160	Eh
Potential Energy	-3491.10053632	Eh
Kinetic Energy	1743.01479136	Eh
Virial Ratio	2.00290930
Dispersion correction	-0.025967735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.29547	48.22158	-1.07389
y	11.21164	-11.27334	-0.06169
z	-0.56214	0.11440	-0.44774
μ [Debye]			2.96153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08574497	Eh
Final Single Point Energy	-1748.1117127
CPCM Dielectric	-0.01561741	Eh
Nuclear Repulsion	2096.31565085	Eh
Dispersion correction	-0.025967735	Eh

Report data

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