piperalin_CONF88_gas

Title:	piperalin_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435185
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_CONF88_gas
Cl	4.058209	-2.172069	-1.944247
Cl	6.054025	-2.213548	0.486797
O	-0.330907	-0.453308	0.215176
O	0.017649	-0.035430	2.384129
N	-4.065126	1.455455	-0.595251
C	-5.337555	1.677779	0.082590
C	-5.364633	3.097853	0.647226
C	-3.795756	2.399525	-1.662090
C	-5.099703	4.146971	-0.425649
C	-3.795848	3.828983	-1.143683
C	-3.836665	0.079350	-0.982069
C	-6.578516	1.372610	-0.763669
C	-2.356255	-0.286502	-1.019207
C	-1.695701	-0.034798	0.318833
C	0.413653	-0.403137	1.311014
C	1.807071	-0.862715	1.064531
C	2.239623	-1.267881	-0.191847
C	2.694935	-0.879303	2.134705
C	3.547164	-1.683151	-0.378558
C	3.998697	-1.295893	1.950526
C	4.431615	-1.699659	0.695312
H	-5.353301	0.990957	0.935984
H	-4.595594	3.176211	1.420942
H	-6.325225	3.276995	1.136472
H	-4.514896	2.305316	-2.494975
H	-2.815045	2.176683	-2.088402
H	-5.059189	5.142182	0.022139
H	-5.922965	4.170479	-1.146354
H	-3.629333	4.518018	-1.974781
H	-2.957479	3.953524	-0.452147
H	-4.331050	-0.565206	-0.248200
H	-4.289114	-0.169700	-1.955407
H	-6.572557	0.345065	-1.130013
H	-7.483021	1.495041	-0.166215
H	-6.672584	2.027222	-1.630609
H	-2.268939	-1.343273	-1.286073
H	-1.836142	0.270821	-1.802750
H	-2.198038	-0.597836	1.110711
H	-1.746369	1.021234	0.586854
H	1.566337	-1.263093	-1.036592
H	2.359922	-0.564284	3.113088
H	4.691677	-1.311471	2.779927

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	1.718019
Cl2	C21	1.714577
O3	C14	1.431278
O3	C15	1.325801
O4	C15	1.201500
N5	C6	1.458757
N5	C11	1.447580
N5	C8	1.449819
C6	H22	1.095561
C6	C12	1.532732
C6	C7	1.528449
C7	C9	1.523777
C7	H24	1.092790
C7	H23	1.093708
C8	H26	1.092334
C8	H25	1.104416
C8	C10	1.520558
C9	H27	1.092062
C9	H28	1.094408
C9	C10	1.522080
C10	H29	1.092346
C10	H30	1.093890
C11	H32	1.101872
C11	H31	1.094729
C11	C13	1.525399
C12	H33	1.090913
C12	H35	1.090390
C12	H34	1.090903
C13	C14	1.513287
C13	H37	1.093191
C13	H36	1.093438
C14	H39	1.090691
C14	H38	1.093812
C15	C16	1.487810
C16	C18	1.390629
C16	C17	1.389153
C17	C19	1.384548
C17	H40	1.080246
C18	C20	1.381037
C18	H41	1.081066
C19	C21	1.391303
C20	C21	1.387807
C20	H42	1.080912

Total SCF energy

	Value	Units
Total Energy	-1748.07022221	Eh
Nuclear Repulsion	1861.44744813	Eh
Electronic Energy	-3609.51767034	Eh
One Electron Energy	-6094.78655794	Eh
Two Electron Energy	2485.26888759	Eh
Potential Energy	-3491.12706403	Eh
Kinetic Energy	1743.05684182	Eh
Virial Ratio	2.00287620
Dispersion correction	-0.019034733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.28490	78.24834	-1.03656
y	33.93365	-33.68914	0.24451
z	-3.66153	3.28291	-0.37862
μ [Debye]			2.87300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.07022221	Eh
Final Single Point Energy	-1748.08925695
Nuclear Repulsion	1861.44744813	Eh
Dispersion correction	-0.019034733	Eh

Report data

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