piperalin_CONF182_water

Title:	piperalin_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435060
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_CONF182_water
Cl	3.736869	-1.073917	-2.013591
Cl	5.650270	-0.901964	0.468959
O	-0.900405	-1.880119	0.176934
O	-0.693131	-1.784725	2.402373
N	-3.054528	1.749610	-0.400868
C	-4.484710	1.903329	-0.115836
C	-4.772835	3.358169	0.255002
C	-2.600151	2.627954	-1.468302
C	-4.320225	4.330607	-0.825147
C	-2.852405	4.090865	-1.147033
C	-2.644026	0.383541	-0.672544
C	-5.423033	1.408077	-1.218397
C	-2.978586	-0.595746	0.443627
C	-2.337475	-1.953600	0.240766
C	-0.211323	-1.750301	1.293160
C	1.241723	-1.557932	1.049969
C	1.759214	-1.434146	-0.234921
C	2.095238	-1.479778	2.146190
C	3.116204	-1.231188	-0.416798
C	3.450266	-1.280157	1.963992
C	3.965600	-1.153943	0.682595
H	-4.697120	1.306840	0.775506
H	-4.253932	3.594634	1.188857
H	-5.840870	3.470729	0.456276
H	-3.066655	2.383566	-2.436968
H	-1.527944	2.465596	-1.604240
H	-4.480004	5.360453	-0.498309
H	-4.921266	4.196806	-1.729685
H	-2.533070	4.702966	-1.993743
H	-2.235424	4.386638	-0.293119
H	-3.058120	-0.005074	-1.617572
H	-1.560237	0.405512	-0.813780
H	-5.295550	1.943604	-2.159897
H	-5.284762	0.345598	-1.425648
H	-6.460630	1.539781	-0.907167
H	-2.694886	-0.180973	1.413148
H	-4.055284	-0.780031	0.488530
H	-2.626578	-2.377777	-0.719976
H	-2.641788	-2.652544	1.020586
H	1.119274	-1.486769	-1.104307
H	1.710868	-1.573562	3.152040
H	4.109262	-1.219637	2.818748

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	1.720380
Cl2	C21	1.716755
O3	C15	1.318198
O3	C14	1.440363
O4	C15	1.209825
N5	C6	1.466388
N5	C11	1.452055
N5	C8	1.455116
C6	C7	1.528756
C6	C12	1.530152
C6	H22	1.093347
C7	H24	1.092648
C7	H23	1.094194
C7	C9	1.522240
C8	H26	1.092917
C8	C10	1.518866
C8	H25	1.102572
C9	H27	1.092216
C9	C10	1.521704
C9	H28	1.094231
C10	H29	1.092502
C10	H30	1.094220
C11	C13	1.522094
C11	H31	1.102530
C11	H32	1.093174
C12	H34	1.091299
C12	H35	1.091246
C12	H33	1.090625
C13	H36	1.092013
C13	H37	1.093278
C13	C14	1.515237
C14	H38	1.089280
C14	H39	1.090527
C15	C16	1.485763
C16	C17	1.390706
C16	C18	1.391509
C17	C19	1.384086
C17	H40	1.080798
C18	C20	1.381718
C18	H41	1.080865
C19	C21	1.391440
C20	H42	1.080993
C20	C21	1.386895

Solvation input


CPCM Dielectric	-0.02139867Eh
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	-1748.07796438	Eh
Nuclear Repulsion	1904.15676342	Eh
Electronic Energy	-3652.23472779	Eh
One Electron Energy	-6180.37145298	Eh
Two Electron Energy	2528.13672518	Eh
Potential Energy	-3491.09984075	Eh
Kinetic Energy	1743.02187638	Eh
Virial Ratio	2.00290076
Dispersion correction	-0.019541821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.18631	68.06578	-1.12053
y	27.35833	-27.46179	-0.10346
z	-3.43832	2.75860	-0.67971
μ [Debye]			3.34158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07796438	Eh
Final Single Point Energy	-1748.0975062
CPCM Dielectric	-0.02139867	Eh
Nuclear Repulsion	1904.15676342	Eh
Dispersion correction	-0.019541821	Eh

Report data

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