piperalin_CONF159_water

Title:	piperalin_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435073
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_CONF159_water
Cl	3.482461	-0.475578	-2.017708
Cl	5.680763	-1.238483	0.089218
O	-0.911799	-1.261230	0.606331
O	-0.456980	-1.526081	2.777235
N	-3.256302	1.383053	-0.539071
C	-4.692809	1.556852	-0.772322
C	-5.226147	2.648540	0.155911
C	-2.500893	2.603506	-0.773962
C	-4.470463	3.960762	-0.012063
C	-2.974504	3.722779	0.140114
C	-2.691747	0.228953	-1.214890
C	-5.086740	1.831576	-2.227600
C	-3.000807	-1.091421	-0.514798
C	-2.333858	-1.258142	0.831304
C	-0.095838	-1.382706	1.631088
C	1.332577	-1.329931	1.222846
C	1.704779	-0.967318	-0.067490
C	2.311954	-1.652136	2.156928
C	3.042765	-0.931649	-0.417978
C	3.647930	-1.626517	1.803302
C	4.018134	-1.266292	0.516380
H	-5.179884	0.621351	-0.481985
H	-5.136676	2.311191	1.192489
H	-6.292404	2.791663	-0.034144
H	-2.548057	2.941581	-1.821668
H	-1.447677	2.394371	-0.572826
H	-4.818935	4.691932	0.720749
H	-4.675372	4.391537	-0.996427
H	-2.411854	4.632595	-0.080668
H	-2.750127	3.455708	1.177115
H	-3.012516	0.149476	-2.262501
H	-1.608151	0.360031	-1.261473
H	-4.665404	2.759391	-2.616014
H	-4.778370	1.027738	-2.896697
H	-6.172152	1.909543	-2.306142
H	-4.076500	-1.203744	-0.360903
H	-2.706552	-1.917164	-1.167621
H	-2.627944	-2.201546	1.294800
H	-2.592681	-0.447530	1.513296
H	0.964391	-0.702599	-0.809022
H	2.041607	-1.935024	3.164691
H	4.406357	-1.887075	2.528262

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	1.720601
Cl2	C21	1.716851
O3	C15	1.315551
O3	C14	1.439748
O4	C15	1.210220
N5	C6	1.465662
N5	C11	1.451689
N5	C8	1.454415
C6	C12	1.532478
C6	H22	1.093938
C6	C7	1.529002
C7	H23	1.093757
C7	H24	1.092478
C7	C9	1.523549
C8	H26	1.092455
C8	H25	1.101911
C8	C10	1.520728
C9	C10	1.522395
C9	H28	1.093859
C9	H27	1.092271
C10	H30	1.094095
C10	H29	1.092284
C11	H31	1.098498
C11	C13	1.526117
C11	H32	1.092489
C12	H35	1.091039
C12	H33	1.090518
C12	H34	1.090385
C13	H36	1.092436
C13	H37	1.092985
C13	C14	1.511492
C14	H39	1.090502
C14	H38	1.091479
C15	C16	1.486545
C16	C18	1.391224
C16	C17	1.391039
C17	C19	1.383590
C17	H40	1.080796
C18	C20	1.382223
C18	H41	1.081064
C19	C21	1.391530
C20	H42	1.081050
C20	C21	1.386716

Solvation input


CPCM Dielectric	-0.02037571Eh
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	-1748.07600980	Eh
Nuclear Repulsion	1913.27277987	Eh
Electronic Energy	-3661.34878967	Eh
One Electron Energy	-6198.56144833	Eh
Two Electron Energy	2537.21265866	Eh
Potential Energy	-3491.09477706	Eh
Kinetic Energy	1743.01876726	Eh
Virial Ratio	2.00290143
Dispersion correction	-0.019746291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.31915	67.33319	-0.98596
y	24.97130	-24.88560	0.08570
z	-3.14786	2.34936	-0.79851
μ [Debye]			3.23226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.0760098	Eh
Final Single Point Energy	-1748.09575609
CPCM Dielectric	-0.02037571	Eh
Nuclear Repulsion	1913.27277987	Eh
Dispersion correction	-0.019746291	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License