piperalin_CONF164_water

Title:	piperalin_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435071
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_CONF164_water
Cl	4.775083	-2.681475	1.884857
Cl	5.548163	0.015585	0.477478
O	-0.827166	-1.372121	-0.615286
O	-0.323064	-3.224362	0.526256
N	-3.646754	1.785919	-0.980528
C	-3.189122	3.047144	-0.387198
C	-3.847161	4.220590	-1.111089
C	-5.092788	1.634496	-0.917798
C	-5.367062	4.123058	-1.092367
C	-5.805614	2.770369	-1.634861
C	-2.951177	0.637490	-0.427873
C	-3.370355	3.154622	1.129761
C	-2.947915	-0.574863	-1.353371
C	-2.209160	-1.752376	-0.760650
C	-0.007092	-2.159216	0.046160
C	1.364685	-1.592645	0.136632
C	2.319510	-2.295439	0.862637
C	1.712495	-0.392708	-0.477675
C	3.607952	-1.803745	0.975080
C	3.001524	0.095495	-0.369538
C	3.952224	-0.605921	0.355426
H	-2.113148	3.102372	-0.582102
H	-3.501291	4.238455	-2.148839
H	-3.513740	5.156139	-0.655207
H	-5.456524	1.569856	0.121015
H	-5.368215	0.689416	-1.389604
H	-5.804189	4.932907	-1.680499
H	-5.741058	4.248667	-0.071930
H	-6.884999	2.640117	-1.528877
H	-5.584998	2.715467	-2.705245
H	-1.917888	0.939281	-0.241565
H	-3.361304	0.330563	0.548031
H	-2.939208	4.091295	1.487235
H	-4.416137	3.139984	1.438621
H	-2.860505	2.346829	1.656860
H	-3.967104	-0.917416	-1.546959
H	-2.516325	-0.314960	-2.322920
H	-2.272459	-2.625302	-1.412800
H	-2.620917	-2.020826	0.214787
H	2.064326	-3.228025	1.347347
H	0.994986	0.177228	-1.049740
H	3.268923	1.025799	-0.851026

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	1.720552
Cl2	C21	1.717029
O3	C14	1.440705
O3	C15	1.315124
O4	C15	1.210317
N5	C8	1.455293
N5	C11	1.451945
N5	C6	1.467023
C6	C12	1.531523
C6	C7	1.527746
C6	H22	1.094878
C7	H24	1.092817
C7	H23	1.094016
C7	C9	1.523142
C8	C10	1.520693
C8	H25	1.102549
C8	H26	1.091621
C9	C10	1.521971
C9	H27	1.092170
C9	H28	1.094049
C10	H30	1.094261
C10	H29	1.092369
C11	H32	1.102178
C11	C13	1.525240
C11	H31	1.092463
C12	H35	1.091013
C12	H33	1.091344
C12	H34	1.090536
C13	H36	1.092504
C13	H37	1.092632
C13	C14	1.511163
C14	H39	1.092285
C14	H38	1.091470
C15	C16	1.486930
C16	C17	1.390213
C16	C18	1.392190
C17	C19	1.383651
C17	H40	1.081563
C18	C20	1.382618
C18	H41	1.080234
C19	C21	1.391861
C20	C21	1.386141
C20	H42	1.081110

Solvation input


CPCM Dielectric	-0.02174437Eh
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	-1748.07900344	Eh
Nuclear Repulsion	1869.96601653	Eh
Electronic Energy	-3618.04501997	Eh
One Electron Energy	-6111.66279004	Eh
Two Electron Energy	2493.61777007	Eh
Potential Energy	-3491.09014005	Eh
Kinetic Energy	1743.01113661	Eh
Virial Ratio	2.00290754
Dispersion correction	-0.018918192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.69134	73.33242	-1.35892
y	34.19710	-32.80287	1.39423
z	-13.68007	13.04387	-0.63619
μ [Debye]			5.20622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07900344	Eh
Final Single Point Energy	-1748.09792163
CPCM Dielectric	-0.02174437	Eh
Nuclear Repulsion	1869.96601653	Eh
Dispersion correction	-0.018918192	Eh

Report data

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