piperalin_CONF156_water

Title:	piperalin_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435075
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_CONF156_water
Cl	4.206577	-1.271533	-1.806410
Cl	5.709887	-0.652717	0.877406
O	-0.713210	-1.790460	-0.263931
O	-0.828926	-1.568025	1.963775
N	-3.917485	1.327579	-0.169275
C	-3.710959	1.965675	-1.474040
C	-4.847291	2.953926	-1.739941
C	-3.985952	2.296032	0.915309
C	-4.981405	3.994204	-0.636355
C	-5.108483	3.299470	0.711441
C	-2.942133	0.296823	0.149405
C	-2.340561	2.620564	-1.668592
C	-2.867310	-0.815098	-0.888510
C	-2.122079	-2.047556	-0.420642
C	-0.198297	-1.577418	0.931641
C	1.270061	-1.351059	0.880923
C	1.978112	-1.404390	-0.315108
C	1.944069	-1.082739	2.068250
C	3.345673	-1.192830	-0.318536
C	3.309034	-0.867467	2.063743
C	4.014357	-0.921329	0.870992
H	-3.798975	1.180983	-2.229845
H	-5.786453	2.399408	-1.825642
H	-4.681997	3.434608	-2.707111
H	-3.035239	2.836526	1.052812
H	-4.154683	1.748215	1.845829
H	-5.848636	4.631757	-0.822515
H	-4.109567	4.655373	-0.630382
H	-5.091167	4.025265	1.527304
H	-6.071278	2.783535	0.769409
H	-1.937907	0.719162	0.313310
H	-3.243088	-0.141881	1.105012
H	-1.525861	1.902052	-1.564531
H	-2.271064	3.037473	-2.674561
H	-2.151286	3.433167	-0.966284
H	-3.878181	-1.149627	-1.136540
H	-2.417718	-0.463522	-1.820250
H	-2.178895	-2.825658	-1.180114
H	-2.543056	-2.446106	0.502482
H	1.480541	-1.612015	-1.251639
H	1.409866	-1.042482	3.007051
H	3.828926	-0.659565	2.988561

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	1.720790
Cl2	C21	1.716687
O3	C15	1.319058
O3	C14	1.440683
O4	C15	1.209579
N5	C8	1.455648
N5	C11	1.454416
N5	C6	1.467048
C6	C12	1.531248
C6	H22	1.093037
C6	C7	1.529246
C7	C9	1.522520
C7	H24	1.092609
C7	H23	1.094011
C8	H25	1.102223
C8	C10	1.519383
C8	H26	1.092905
C9	H28	1.094204
C9	H27	1.092346
C9	C10	1.521630
C10	H29	1.092113
C10	H30	1.093857
C11	H32	1.093718
C11	C13	1.522903
C11	H31	1.101683
C12	H35	1.090589
C12	H34	1.091154
C12	H33	1.091249
C13	H37	1.092647
C13	H36	1.093293
C13	C14	1.514339
C14	H38	1.088792
C14	H39	1.090056
C15	C16	1.486569
C16	C18	1.391412
C16	C17	1.390924
C17	H40	1.080637
C17	C19	1.383833
C18	C20	1.381844
C18	H41	1.080898
C19	C21	1.391340
C20	C21	1.386736
C20	H42	1.081110

Solvation input


CPCM Dielectric	-0.02058066Eh
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	-1748.07731094	Eh
Nuclear Repulsion	1905.54855023	Eh
Electronic Energy	-3653.62586117	Eh
One Electron Energy	-6183.14915633	Eh
Two Electron Energy	2529.52329516	Eh
Potential Energy	-3491.09122221	Eh
Kinetic Energy	1743.01391127	Eh
Virial Ratio	2.00290497
Dispersion correction	-0.019747440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.10677	67.67227	-0.43449
y	27.48781	-27.34980	0.13801
z	-4.05970	3.51833	-0.54136
μ [Debye]			1.79895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07731094	Eh
Final Single Point Energy	-1748.09705838
CPCM Dielectric	-0.02058066	Eh
Nuclear Repulsion	1905.54855023	Eh
Dispersion correction	-0.019747440	Eh

Report data

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