piperalin_CONF165_water

Title:	piperalin_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435070
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_CONF165_water
Cl	3.602747	0.461997	2.320835
Cl	5.551586	-0.668157	0.133876
O	-0.937289	-1.683950	1.018198
O	-0.701145	-2.818405	-0.895428
N	-3.701528	1.477455	-0.243186
C	-3.512480	1.434168	-1.698476
C	-4.501495	2.386846	-2.369821
C	-3.537666	2.820506	0.296824
C	-4.379294	3.811182	-1.845519
C	-4.506854	3.809022	-0.329411
C	-2.856033	0.545132	0.485476
C	-2.079371	1.686900	-2.174196
C	-3.096629	-0.913341	0.121531
C	-2.364507	-1.876332	1.034471
C	-0.238038	-2.154776	0.004046
C	1.196882	-1.777389	0.075921
C	1.682033	-0.931658	1.067532
C	2.065945	-2.276424	-0.889428
C	3.022494	-0.589124	1.088425
C	3.405017	-1.937214	-0.865639
C	3.887622	-1.090595	0.120986
H	-3.782134	0.426835	-2.026106
H	-5.519325	2.026189	-2.192496
H	-4.345898	2.355986	-3.450858
H	-2.508071	3.195840	0.178450
H	-3.714847	2.773717	1.374109
H	-5.144042	4.447776	-2.296139
H	-3.414322	4.239551	-2.133637
H	-4.316990	4.803791	0.080308
H	-5.530260	3.542180	-0.047637
H	-1.787799	0.786610	0.377006
H	-3.079969	0.669752	1.549494
H	-1.384363	0.934257	-1.797595
H	-2.037835	1.638498	-3.263848
H	-1.694503	2.663932	-1.878419
H	-4.160307	-1.145230	0.225558
H	-2.837580	-1.117538	-0.919326
H	-2.604959	-2.911539	0.787651
H	-2.644080	-1.709190	2.073909
H	1.028003	-0.528483	1.827637
H	1.705144	-2.935142	-1.667240
H	4.077764	-2.327956	-1.616472

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	1.720576
Cl2	C21	1.716798
O3	C15	1.318762
O3	C14	1.440218
O4	C15	1.209928
N5	C6	1.468156
N5	C11	1.454316
N5	C8	1.456794
C6	H22	1.093057
C6	C7	1.528545
C6	C12	1.531008
C7	H23	1.094301
C7	C9	1.522681
C7	H24	1.092613
C8	H25	1.102249
C8	C10	1.519427
C8	H26	1.092760
C9	C10	1.521466
C9	H28	1.094387
C9	H27	1.092314
C10	H29	1.092467
C10	H30	1.094514
C11	H32	1.094446
C11	C13	1.522329
C11	H31	1.100546
C12	H35	1.090962
C12	H34	1.091517
C12	H33	1.091483
C13	H36	1.093620
C13	H37	1.091873
C13	C14	1.515524
C14	H39	1.089279
C14	H38	1.091050
C15	C16	1.485457
C16	C17	1.390656
C16	C18	1.391476
C17	C19	1.383691
C17	H40	1.080771
C18	C20	1.381573
C18	H41	1.081239
C19	C21	1.391351
C20	H42	1.081211
C20	C21	1.386759

Solvation input


CPCM Dielectric	-0.02063697Eh
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	-1748.07779599	Eh
Nuclear Repulsion	1922.38825834	Eh
Electronic Energy	-3670.46605433	Eh
One Electron Energy	-6216.69425791	Eh
Two Electron Energy	2546.22820358	Eh
Potential Energy	-3491.08901141	Eh
Kinetic Energy	1743.01121542	Eh
Virial Ratio	2.00290680
Dispersion correction	-0.019999620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.83426	62.38957	-0.44470
y	20.76292	-20.51500	0.24792
z	-17.19698	17.37006	0.17308
μ [Debye]			1.36686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07779599	Eh
Final Single Point Energy	-1748.09779561
CPCM Dielectric	-0.02063697	Eh
Nuclear Repulsion	1922.38825834	Eh
Dispersion correction	-0.019999620	Eh

Report data

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