piperalin_CONF98_water

Title:	piperalin_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435010
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_CONF98_water
Cl	3.269159	0.363515	2.721543
Cl	5.582617	-0.575020	0.820018
O	-0.918489	-1.832133	0.589672
O	-0.330994	-2.878845	-1.298845
N	-3.328689	1.333222	-1.072723
C	-2.712590	2.658292	-0.965738
C	-3.244202	3.555478	-2.082563
C	-4.779757	1.387254	-0.979744
C	-4.764740	3.654049	-2.065396
C	-5.378213	2.260211	-2.071544
C	-2.756065	0.376594	-0.142548
C	-2.847391	3.326738	0.404928
C	-2.920568	-1.067736	-0.603388
C	-2.320314	-2.066606	0.364544
C	-0.046639	-2.234244	-0.315727
C	1.341572	-1.811840	0.002114
C	1.628619	-1.013563	1.104287
C	2.370497	-2.219605	-0.841253
C	2.933467	-0.629258	1.357208
C	3.673777	-1.838167	-0.586200
C	3.959510	-1.042558	0.513174
H	-1.641898	2.513585	-1.143391
H	-2.921946	3.150536	-3.046374
H	-2.792462	4.546444	-1.993833
H	-5.117911	1.745398	0.006334
H	-5.176432	0.375532	-1.080983
H	-5.112960	4.227430	-2.927607
H	-5.098222	4.200728	-1.178486
H	-6.460288	2.312814	-1.933151
H	-5.207255	1.788078	-3.043451
H	-1.689661	0.599078	-0.055341
H	-3.173505	0.477108	0.872485
H	-2.294367	4.267471	0.414678
H	-3.880365	3.555683	0.669731
H	-2.434266	2.704651	1.200489
H	-3.978494	-1.330086	-0.685298
H	-2.492803	-1.194203	-1.599730
H	-2.479803	-3.091270	0.026714
H	-2.770854	-1.965821	1.351255
H	0.846627	-0.680614	1.771695
H	2.162191	-2.838546	-1.702677
H	4.472176	-2.156677	-1.241805

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	1.720377
Cl2	C21	1.716747
O3	C15	1.319683
O3	C14	1.439018
O4	C15	1.209500
N5	C8	1.455047
N5	C11	1.451985
N5	C6	1.465208
C6	C12	1.530920
C6	C7	1.528022
C6	H22	1.094935
C7	H24	1.092683
C7	H23	1.093965
C7	C9	1.523826
C8	C10	1.520602
C8	H26	1.091413
C8	H25	1.102255
C9	C10	1.522883
C9	H27	1.092443
C9	H28	1.093928
C10	H29	1.092157
C10	H30	1.093956
C11	C13	1.524967
C11	H32	1.102112
C11	H31	1.092850
C12	H34	1.090675
C12	H33	1.091288
C12	H35	1.091138
C13	H37	1.091638
C13	H36	1.093044
C13	C14	1.514905
C14	H38	1.090643
C14	H39	1.089377
C15	C16	1.485455
C16	C18	1.391484
C16	C17	1.390837
C17	C19	1.383578
C17	H40	1.080648
C18	C20	1.381697
C18	H41	1.080986
C19	C21	1.391393
C20	C21	1.386817
C20	H42	1.081068

Solvation input


CPCM Dielectric	-0.02121202Eh
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	-1748.07816109	Eh
Nuclear Repulsion	1905.84406604	Eh
Electronic Energy	-3653.92222713	Eh
One Electron Energy	-6183.71585852	Eh
Two Electron Energy	2529.79363139	Eh
Potential Energy	-3491.09943477	Eh
Kinetic Energy	1743.02127367	Eh
Virial Ratio	2.00290122
Dispersion correction	-0.019404247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.56837	64.58785	-0.98053
y	22.05738	-21.74253	0.31485
z	-19.18165	19.72182	0.54016
μ [Debye]			2.95586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07816109	Eh
Final Single Point Energy	-1748.09756534
CPCM Dielectric	-0.02121202	Eh
Nuclear Repulsion	1905.84406604	Eh
Dispersion correction	-0.019404247	Eh

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