piperalin_CONF174_octanol

Title:	piperalin_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435157
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_CONF174_octanol
Cl	4.504262	-0.609012	2.373450
Cl	5.623381	-0.802223	-0.555954
O	-0.903638	-1.938847	-0.512005
O	-0.636372	-1.559780	1.679946
N	-3.882789	1.369078	-0.246821
C	-3.809014	1.921161	-1.600999
C	-4.979144	2.882678	-1.814443
C	-3.858939	2.392503	0.785097
C	-5.021788	3.984628	-0.764526
C	-5.013913	3.368835	0.627170
C	-2.923750	0.316480	0.035239
C	-2.469202	2.568060	-1.964204
C	-3.077496	-0.893296	-0.879343
C	-2.327260	-2.123489	-0.412628
C	-0.191646	-1.654597	0.561534
C	1.248744	-1.461103	0.242925
C	2.110409	-1.172966	1.295063
C	1.749930	-1.547609	-1.053012
C	3.457413	-0.970006	1.056435
C	3.097136	-1.345747	-1.291301
C	3.954459	-1.055255	-0.240891
H	-3.959115	1.089795	-2.295193
H	-5.911814	2.311660	-1.771127
H	-4.918385	3.306603	-2.820072
H	-2.907642	2.950542	0.807387
H	-3.936436	1.895248	1.755698
H	-5.910338	4.604926	-0.904916
H	-4.161499	4.651725	-0.877980
H	-4.941807	4.141372	1.396666
H	-5.955951	2.838600	0.798224
H	-1.883541	0.679330	0.005986
H	-3.100176	-0.008164	1.064842
H	-2.220477	3.422774	-1.333657
H	-1.642749	1.858454	-1.892090
H	-2.493983	2.922596	-2.996319
H	-4.134096	-1.172862	-0.922895
H	-2.773300	-0.663657	-1.903659
H	-2.547854	-2.965269	-1.068394
H	-2.607207	-2.406011	0.602839
H	1.733486	-1.102270	2.306389
H	1.103482	-1.767866	-1.890316
H	3.484300	-1.412086	-2.298793

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	1.720680
Cl2	C21	1.717146
O3	C14	1.438982
O3	C15	1.319173
O4	C15	1.207318
N5	C11	1.451646
N5	C6	1.464253
N5	C8	1.453555
C6	H22	1.093437
C6	C7	1.529470
C6	C12	1.531500
C7	H23	1.094446
C7	H24	1.093020
C7	C9	1.522642
C8	C10	1.520569
C8	H25	1.103118
C8	H26	1.093314
C9	C10	1.521868
C9	H27	1.092703
C9	H28	1.094526
C10	H29	1.092766
C10	H30	1.094461
C11	H32	1.093893
C11	C13	1.524354
C11	H31	1.102067
C12	H33	1.090866
C12	H35	1.091591
C12	H34	1.091680
C13	H37	1.092928
C13	H36	1.093827
C13	C14	1.514613
C14	H38	1.089626
C14	H39	1.090579
C15	C16	1.487842
C16	C17	1.390138
C16	C18	1.392165
C17	H40	1.081596
C17	C19	1.382952
C18	C20	1.382929
C18	H41	1.080503
C19	C21	1.391897
C20	H42	1.081359
C20	C21	1.386632

Solvation input


CPCM Dielectric	-0.01726972Eh
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	-1748.08751303	Eh
Nuclear Repulsion	1900.53799076	Eh
Electronic Energy	-3648.62550378	Eh
One Electron Energy	-6173.14002581	Eh
Two Electron Energy	2524.51452202	Eh
Potential Energy	-3491.09219313	Eh
Kinetic Energy	1743.00468011	Eh
Virial Ratio	2.00291613
Dispersion correction	-0.019729907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.78867	69.00921	-0.77946
y	25.41077	-25.53256	-0.12178
z	-15.79305	14.10346	-1.68959
μ [Debye]			4.73969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.08751303	Eh
Final Single Point Energy	-1748.10724293
CPCM Dielectric	-0.01726972	Eh
Nuclear Repulsion	1900.53799076	Eh
Dispersion correction	-0.019729907	Eh

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