piperalin_CONF37_water

Title:	piperalin_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435028
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_CONF37_water
Cl	4.559580	0.611813	-0.635427
Cl	5.191995	-1.048237	1.954122
O	-1.107800	-1.957668	0.129032
O	-0.494432	-0.583881	-1.534071
N	-3.460616	0.885281	-0.376150
C	-2.665452	2.103562	-0.538498
C	-2.919560	2.692576	-1.925763
C	-4.886830	1.111264	-0.542571
C	-4.400185	2.953671	-2.172805
C	-5.202695	1.686213	-1.914790
C	-3.157765	0.164037	0.845400
C	-2.858745	3.148965	0.563300
C	-3.372234	-1.340957	0.728607
C	-2.488240	-2.036517	-0.282910
C	-0.248578	-1.204561	-0.524234
C	1.092448	-1.196145	0.118113
C	2.085903	-0.418481	-0.465421
C	1.375753	-1.924509	1.269976
C	3.348192	-0.366046	0.096670
C	2.639703	-1.875663	1.828945
C	3.628816	-1.098449	1.246478
H	-1.616552	1.793180	-0.500496
H	-2.546120	1.992215	-2.679035
H	-2.340394	3.612115	-2.039396
H	-5.294339	1.776859	0.236865
H	-5.408966	0.159288	-0.423761
H	-4.556320	3.305500	-3.195017
H	-4.756998	3.753091	-1.516375
H	-6.274906	1.883895	-1.983534
H	-4.968183	0.940601	-2.680451
H	-2.115935	0.355990	1.117160
H	-3.750900	0.527241	1.698531
H	-2.631213	2.739674	1.549045
H	-2.181960	3.989837	0.401406
H	-3.872426	3.549446	0.600445
H	-3.225624	-1.793154	1.712943
H	-4.406255	-1.560751	0.450267
H	-2.614372	-1.627226	-1.282408
H	-2.718736	-3.100557	-0.321635
H	1.881229	0.153917	-1.359775
H	0.625025	-2.537449	1.747095
H	2.857528	-2.444260	2.722241

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	1.720359
Cl2	C21	1.716627
O3	C15	1.316127
O3	C14	1.442750
O4	C15	1.210561
N5	C8	1.453565
N5	C11	1.450550
N5	C6	1.463848
C6	C12	1.531074
C6	C7	1.528402
C6	H22	1.094519
C7	C9	1.523631
C7	H24	1.092656
C7	H23	1.094249
C8	C10	1.520961
C8	H26	1.092245
C8	H25	1.102996
C9	C10	1.522184
C9	H27	1.092282
C9	H28	1.094207
C10	H29	1.092447
C10	H30	1.094153
C11	H32	1.100708
C11	C13	1.524678
C11	H31	1.093668
C12	H33	1.091322
C12	H35	1.090557
C12	H34	1.091473
C13	H37	1.093152
C13	H36	1.093112
C13	C14	1.512751
C14	H38	1.087394
C14	H39	1.089408
C15	C16	1.486954
C16	C18	1.391964
C16	C17	1.390045
C17	C19	1.382776
C17	H40	1.081388
C18	C20	1.382896
C18	H41	1.080246
C19	C21	1.391841
C20	H42	1.081077
C20	C21	1.386245

Solvation input


CPCM Dielectric	-0.02224886Eh
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	-1748.07596676	Eh
Nuclear Repulsion	1949.96892937	Eh
Electronic Energy	-3698.04489613	Eh
One Electron Energy	-6272.71868320	Eh
Two Electron Energy	2574.67378707	Eh
Potential Energy	-3491.09284707	Eh
Kinetic Energy	1743.01688031	Eh
Virial Ratio	2.00290249
Dispersion correction	-0.021072445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.06824	67.58851	-1.47973
y	16.80367	-17.60807	-0.80440
z	-6.83027	8.27670	1.44643
μ [Debye]			5.64303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07596676	Eh
Final Single Point Energy	-1748.0970392
CPCM Dielectric	-0.02224886	Eh
Nuclear Repulsion	1949.96892937	Eh
Dispersion correction	-0.021072445	Eh

Report data

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