piperalin_CONF10_water

Title:	piperalin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466770
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H22Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
piperalin_CONF10_water
Cl	3.569957	1.705270	3.315986
Cl	4.853562	1.359933	0.472541
O	-1.725865	1.895982	-0.045336
O	-1.587600	1.996436	2.186196
N	-2.080847	-0.982666	-1.006325
C	-1.750054	-1.937007	0.123912
C	-2.431996	-3.280427	-0.106963
C	-1.757582	-1.565115	-2.349987
C	-2.118485	-3.878994	-1.472590
C	-2.457515	-2.887127	-2.576665
C	-3.485642	-0.456891	-0.949323
C	-0.245231	-2.038781	0.295001
C	-3.754594	0.531166	0.173403
C	-3.163994	1.912646	-0.023596
C	-1.063218	1.908176	1.101654
C	0.403574	1.799796	0.903811
C	1.213332	1.813393	2.033638
C	0.978135	1.655142	-0.356306
C	2.583885	1.681964	1.906882
C	2.348198	1.520000	-0.481755
C	3.154721	1.531296	0.646184
H	-2.156552	-1.475244	1.023056
H	-3.513396	-3.175232	0.008497
H	-2.108215	-3.947093	0.693785
H	-0.675631	-1.683682	-2.390239
H	-2.033699	-0.817911	-3.091517
H	-2.685860	-4.800452	-1.607245
H	-1.061852	-4.151126	-1.535913
H	-2.136154	-3.261676	-3.549407
H	-3.538619	-2.741581	-2.642384
H	-3.681344	0.013181	-1.913055
H	-4.152695	-1.309937	-0.858220
H	0.205344	-1.054281	0.429636
H	-0.041580	-2.616243	1.195864
H	0.255474	-2.535016	-0.534807
H	-4.838455	0.664587	0.196306
H	-3.490259	0.123279	1.150263
H	-3.524328	2.597946	0.743493
H	-3.447982	2.314234	-0.995162
H	0.779282	1.924069	3.018006
H	0.373213	1.639211	-1.251424
H	2.792362	1.403664	-1.460476
H	-1.455807	-0.180691	-0.900802

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.720016
Cl2	C21	1.716269
O3	C15	1.324702
O3	C14	1.438390
O4	C15	1.207890
N5	C6	1.515792
N5	C11	1.501045
N5	C8	1.499725
N5	H43	1.022240
C6	C12	1.517933
C6	H22	1.089461
C6	C7	1.524180
C7	C9	1.523650
C7	H23	1.092622
C7	H24	1.091089
C8	C10	1.512946
C8	H26	1.088311
C8	H25	1.089172
C9	C10	1.522407
C9	H27	1.090473
C9	H28	1.092950
C10	H29	1.090774
C10	H30	1.092835
C11	H32	1.086714
C11	H31	1.089975
C11	C13	1.519574
C12	H33	1.091048
C12	H34	1.089261
C12	H35	1.088823
C13	C14	1.515290
C13	H36	1.092282
C13	H37	1.091100
C14	H38	1.089909
C14	H39	1.088973
C15	C16	1.484037
C16	C18	1.392458
C16	C17	1.390109
C17	C19	1.382663
C17	H40	1.081494
C18	H41	1.080472
C18	C20	1.382416
C19	C21	1.392090
C20	C21	1.386670
C20	H42	1.081069

Solvation input


CPCM Dielectric	-0.11750364Eh
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	-1748.55075108	Eh
Nuclear Repulsion	2031.17665810	Eh
Electronic Energy	-3779.72740918	Eh
One Electron Energy	-6410.20844731	Eh
Two Electron Energy	2630.48103813	Eh
Potential Energy	-3491.92027301	Eh
Kinetic Energy	1743.36952193	Eh
Virial Ratio	2.00297196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-51.04972	45.90417	-5.14555
y	-31.87623	28.95417	-2.92206
z	-25.31728	21.09342	-4.22385
μ [Debye]			18.47942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.55075108	Eh
Dispersion correction	-0.0244615	Eh
Final Single Point Energy	-1748.57521258	Eh
CPCM Dielectric	-0.11750364	Eh
Nuclear Repulsion	2031.1766581	Eh

Report data

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