piperalin_CONF133_gas

Title:	piperalin_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435253
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_CONF133_gas
Cl	1.790037	2.458692	1.142285
Cl	4.469912	0.959085	0.448906
O	-1.640631	-1.408981	1.365971
O	-0.728288	-3.246909	0.464775
N	-2.969147	0.607413	-0.497864
C	-3.318891	1.987250	-0.167995
C	-2.066908	2.861744	-0.235711
C	-2.357669	0.464154	-1.805813
C	-1.373249	2.767848	-1.588503
C	-1.100762	1.311017	-1.935397
C	-4.065054	-0.317673	-0.298193
C	-4.465670	2.580575	-0.996868
C	-3.647309	-1.756026	-0.007364
C	-2.951156	-1.968245	1.324777
C	-0.641316	-2.113076	0.856794
C	0.621523	-1.329679	0.814443
C	0.633029	0.040985	1.036551
C	1.804132	-1.986147	0.492609
C	1.813894	0.754000	0.919502
C	2.986268	-1.278637	0.396545
C	2.997170	0.094301	0.602575
H	-3.650757	1.974883	0.876353
H	-1.370535	2.545776	0.545771
H	-2.334779	3.897000	-0.010752
H	-3.059318	0.717227	-2.620408
H	-2.093410	-0.585125	-1.955802
H	-0.439659	3.333735	-1.569082
H	-1.993117	3.225712	-2.365376
H	-0.707839	1.220454	-2.950398
H	-0.334618	0.913917	-1.265974
H	-4.658134	0.036846	0.551580
H	-4.755309	-0.331244	-1.158473
H	-5.375600	1.985014	-0.915179
H	-4.705656	3.583459	-0.641780
H	-4.224453	2.661663	-2.056888
H	-4.559131	-2.360959	0.016211
H	-3.046625	-2.177467	-0.816606
H	-2.910606	-3.032210	1.564826
H	-3.496428	-1.462670	2.123144
H	-0.284421	0.564476	1.265142
H	1.794676	-3.052081	0.312833
H	3.909636	-1.784268	0.151386

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	1.719353
Cl2	C21	1.714770
O3	C15	1.324251
O3	C14	1.425464
O4	C15	1.202838
N5	C8	1.450917
N5	C6	1.461193
N5	C11	1.447986
C6	H22	1.095879
C6	C7	1.528655
C6	C12	1.534330
C7	H24	1.092756
C7	H23	1.093382
C7	C9	1.523163
C8	H25	1.104501
C8	H26	1.092390
C8	C10	1.521113
C9	H28	1.094261
C9	C10	1.522150
C9	H27	1.091877
C10	H30	1.092150
C10	H29	1.092162
C11	C13	1.525763
C11	H32	1.103049
C11	H31	1.095236
C12	H35	1.090139
C12	H34	1.090622
C12	H33	1.090568
C13	H36	1.094495
C13	H37	1.092386
C13	C14	1.517981
C14	H38	1.091462
C14	H39	1.091017
C15	C16	1.486697
C16	C17	1.388591
C16	C18	1.390357
C17	H40	1.080746
C17	C19	1.384389
C18	C20	1.381030
C18	H41	1.081029
C19	C21	1.391326
C20	C21	1.388354
C20	H42	1.080914

Total SCF energy

	Value	Units
Total Energy	-1748.06626454	Eh
Nuclear Repulsion	2062.08854273	Eh
Electronic Energy	-3810.15480726	Eh
One Electron Energy	-6496.27774327	Eh
Two Electron Energy	2686.12293601	Eh
Potential Energy	-3491.12933599	Eh
Kinetic Energy	1743.06307145	Eh
Virial Ratio	2.00287035
Dispersion correction	-0.024606321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.22062	48.34884	-0.87178
y	1.70947	-1.57209	0.13738
z	-15.48536	15.40323	-0.08213
μ [Debye]			2.25294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06626454	Eh
Final Single Point Energy	-1748.09087086
Nuclear Repulsion	2062.08854273	Eh
Dispersion correction	-0.024606321	Eh

Report data

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