piperalin_CONF46_octanol

Title:	piperalin_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435109
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_CONF46_octanol
Cl	4.683738	-3.715700	0.356450
Cl	6.206685	-0.971806	0.237318
O	-0.329086	0.054638	0.369022
O	-0.380304	-2.181409	0.419335
N	-4.132352	1.734142	-0.492442
C	-5.379771	1.913806	0.246422
C	-5.409251	3.324882	0.834652
C	-3.957633	2.692373	-1.568479
C	-5.218903	4.398321	-0.230724
C	-3.958557	4.116933	-1.037050
C	-3.880651	0.366876	-0.905462
C	-6.649866	1.598905	-0.549034
C	-2.391365	0.032630	-0.959463
C	-1.760984	0.166878	0.411944
C	0.228736	-1.139422	0.379706
C	1.713749	-1.061189	0.342809
C	2.430611	-2.251965	0.359665
C	2.394654	0.152047	0.294600
C	3.813459	-2.231702	0.329472
C	3.776690	0.171857	0.262292
C	4.490457	-1.016666	0.278922
H	-5.344177	1.210212	1.085196
H	-4.607625	3.409254	1.574890
H	-6.349017	3.476458	1.371857
H	-4.729392	2.588474	-2.349981
H	-3.003714	2.495533	-2.063052
H	-5.162445	5.384579	0.235970
H	-6.084884	4.425562	-0.899302
H	-3.866836	4.816162	-1.871717
H	-3.077287	4.260988	-0.404056
H	-4.359818	-0.305179	-0.187198
H	-4.329154	0.133065	-1.882862
H	-6.634581	0.581571	-0.944846
H	-7.526613	1.677270	0.096577
H	-6.805447	2.275560	-1.390081
H	-2.280316	-0.986613	-1.336267
H	-1.876589	0.688625	-1.666455
H	-2.174909	-0.560877	1.113163
H	-1.942477	1.161694	0.812553
H	1.913510	-3.201301	0.397862
H	1.864094	1.093163	0.280637
H	4.303491	1.115426	0.224195

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	1.720571
Cl2	C21	1.717318
O3	C14	1.436931
O3	C15	1.317975
O4	C15	1.207575
N5	C6	1.460908
N5	C11	1.450295
N5	C8	1.451409
C6	H22	1.095378
C6	C12	1.531357
C6	C7	1.529058
C7	C9	1.524313
C7	H24	1.093035
C7	H23	1.094383
C8	H26	1.092387
C8	H25	1.103246
C8	C10	1.520457
C9	H27	1.092564
C9	H28	1.094377
C9	C10	1.522436
C10	H29	1.092704
C10	H30	1.094564
C11	H32	1.100515
C11	H31	1.094149
C11	C13	1.527288
C12	H33	1.091728
C12	H35	1.090609
C12	H34	1.091623
C13	H37	1.093234
C13	C14	1.515309
C13	H36	1.092323
C14	H38	1.092094
C14	H39	1.087698
C15	C16	1.487530
C16	C17	1.390008
C16	C18	1.392084
C17	H40	1.081708
C17	C19	1.383326
C18	H41	1.080457
C18	C20	1.382556
C19	C21	1.391831
C20	H42	1.081339
C20	C21	1.386480

Solvation input


CPCM Dielectric	-0.01554040Eh
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	-1748.08812784	Eh
Nuclear Repulsion	1852.19546863	Eh
Electronic Energy	-3600.28359647	Eh
One Electron Energy	-6076.41523295	Eh
Two Electron Energy	2476.13163648	Eh
Potential Energy	-3491.10752335	Eh
Kinetic Energy	1743.01939552	Eh
Virial Ratio	2.00290802
Dispersion correction	-0.019175738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.62478	81.39247	-1.23231
y	40.05579	-38.30667	1.74912
z	-8.14815	7.83101	-0.31714
μ [Debye]			5.49792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08812784	Eh
Final Single Point Energy	-1748.10730357
CPCM Dielectric	-0.0155404	Eh
Nuclear Repulsion	1852.19546863	Eh
Dispersion correction	-0.019175738	Eh

Report data

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