piperalin_CONF36_water

Title:	piperalin_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435029
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_CONF36_water
Cl	3.824109	-0.425920	2.367029
Cl	4.604611	0.593655	-0.495613
O	-1.454476	-2.082348	-0.588267
O	-1.064959	-2.282407	1.603725
N	-2.794669	0.639543	-0.951787
C	-2.458452	1.262151	0.332536
C	-1.186862	2.098533	0.181220
C	-2.969111	1.615635	-2.016256
C	-1.304025	3.136340	-0.926443
C	-1.718271	2.453920	-2.221762
C	-3.933053	-0.261934	-0.897318
C	-3.586106	2.079405	0.971247
C	-3.779798	-1.471954	0.015345
C	-2.812461	-2.536703	-0.464376
C	-0.716770	-1.949947	0.492771
C	0.607284	-1.339067	0.203803
C	1.498099	-1.187006	1.259829
C	0.960409	-0.888243	-1.065598
C	2.728772	-0.591593	1.050616
C	2.191667	-0.295185	-1.274560
C	3.078295	-0.142906	-0.219495
H	-2.219231	0.457240	1.033006
H	-0.346464	1.434104	-0.039870
H	-0.961268	2.575323	1.138122
H	-3.830006	2.281643	-1.838793
H	-3.196087	1.073457	-2.937793
H	-0.354696	3.661422	-1.053616
H	-2.043790	3.896639	-0.658441
H	-1.903266	3.187597	-3.009505
H	-0.905690	1.809874	-2.573297
H	-4.859892	0.260373	-0.612837
H	-4.107664	-0.628249	-1.913703
H	-4.464837	1.468896	1.183971
H	-3.248043	2.492504	1.922937
H	-3.911934	2.916264	0.351931
H	-3.567250	-1.179543	1.045393
H	-4.753747	-1.967915	0.052386
H	-3.077882	-2.856557	-1.471380
H	-2.851452	-3.414061	0.183462
H	1.236333	-1.529006	2.251952
H	0.284024	-0.983592	-1.902563
H	2.462917	0.055508	-2.260573

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	1.720510
Cl2	C21	1.717092
O3	C15	1.315440
O3	C14	1.437328
O4	C15	1.210778
N5	C6	1.466345
N5	C8	1.454744
N5	C11	1.453116
C6	C12	1.532142
C6	H22	1.093511
C6	C7	1.529501
C7	H23	1.093899
C7	H24	1.092649
C7	C9	1.522395
C8	C10	1.519722
C8	H25	1.102815
C8	H26	1.093026
C9	C10	1.521561
C9	H27	1.092296
C9	H28	1.094135
C10	H30	1.094833
C10	H29	1.092266
C11	C13	1.523348
C11	H31	1.101256
C11	H32	1.094401
C12	H34	1.091170
C12	H35	1.090894
C12	H33	1.090936
C13	H36	1.091641
C13	H37	1.093584
C13	C14	1.516431
C14	H38	1.089409
C14	H39	1.091316
C15	C16	1.486538
C16	C18	1.392594
C16	C17	1.389915
C17	C19	1.383056
C17	H40	1.081570
C18	C20	1.382526
C18	H41	1.080323
C19	C21	1.391642
C20	H42	1.081103
C20	C21	1.386528

Solvation input


CPCM Dielectric	-0.02111413Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1748.07458034	Eh
Nuclear Repulsion	2042.41927427	Eh
Electronic Energy	-3790.49385461	Eh
One Electron Energy	-6457.38751331	Eh
Two Electron Energy	2666.89365871	Eh
Potential Energy	-3491.08918583	Eh
Kinetic Energy	1743.01460549	Eh
Virial Ratio	2.00290300
Dispersion correction	-0.024031170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.69338	54.16639	-1.52699
y	14.62359	-14.35099	0.27260
z	-13.08308	11.54886	-1.53422
μ [Debye]			5.54546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07458034	Eh
Final Single Point Energy	-1748.09861151
CPCM Dielectric	-0.02111413	Eh
Nuclear Repulsion	2042.41927427	Eh
Dispersion correction	-0.024031170	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License