piperalin_CONF102_gas

Title:	piperalin_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435260
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_CONF102_gas
Cl	3.206825	0.269142	2.808171
Cl	5.585573	-0.686395	0.988484
O	-0.917977	-1.884857	0.516958
O	-0.263024	-2.937119	-1.349231
N	-3.286604	1.363752	-0.999142
C	-2.659453	2.671270	-0.843878
C	-3.076284	3.568052	-2.009570
C	-4.732943	1.414100	-1.061690
C	-4.590743	3.671994	-2.141576
C	-5.198301	2.278462	-2.223734
C	-2.778384	0.356067	-0.096882
C	-2.899316	3.343526	0.512346
C	-2.873930	-1.048862	-0.686239
C	-2.300248	-2.117102	0.224180
C	-0.012231	-2.301443	-0.361313
C	1.365876	-1.890675	0.018447
C	1.621496	-1.097905	1.130375
C	2.421744	-2.306037	-0.786087
C	2.918621	-0.720047	1.434095
C	3.716248	-1.934416	-0.481160
C	3.972172	-1.140025	0.627838
H	-1.580398	2.505217	-0.934000
H	-2.666339	3.144922	-2.930823
H	-2.629030	4.557646	-1.887572
H	-5.183447	1.780614	-0.122284
H	-5.114890	0.400559	-1.200110
H	-4.851839	4.257315	-3.025780
H	-5.011788	4.209287	-1.286204
H	-6.289334	2.327968	-2.229508
H	-4.892997	1.801743	-3.159282
H	-1.726670	0.581415	0.096983
H	-3.278116	0.372874	0.887885
H	-2.339589	4.277737	0.576073
H	-3.948598	3.581883	0.687817
H	-2.565726	2.711751	1.336777
H	-3.918326	-1.319365	-0.865946
H	-2.382140	-1.070727	-1.660369
H	-2.432130	-3.109125	-0.209971
H	-2.793807	-2.103024	1.196963
H	0.816914	-0.764067	1.769267
H	2.225715	-2.921139	-1.653072
H	4.539561	-2.256366	-1.102984

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	1.717452
Cl2	C21	1.714325
O3	C15	1.328638
O3	C14	1.431897
O4	C15	1.201234
N5	C8	1.448566
N5	C11	1.444919
N5	C6	1.458434
C6	C12	1.532581
C6	C7	1.528661
C6	H22	1.095470
C7	H24	1.092802
C7	C9	1.523750
C7	H23	1.093527
C8	C10	1.521192
C8	H26	1.091929
C8	H25	1.104432
C9	C10	1.522435
C9	H27	1.092057
C9	H28	1.094360
C10	H29	1.092171
C10	H30	1.093491
C11	C13	1.526531
C11	H32	1.104437
C11	H31	1.092917
C12	H35	1.090921
C12	H34	1.090228
C12	H33	1.090920
C13	H36	1.093723
C13	H37	1.091451
C13	C14	1.516282
C14	H38	1.090866
C14	H39	1.090920
C15	C16	1.487322
C16	C18	1.390920
C16	C17	1.389320
C17	C19	1.384758
C17	H40	1.080270
C18	C20	1.380878
C18	H41	1.080944
C19	C21	1.391546
C20	C21	1.387959
C20	H42	1.080815

Total SCF energy

	Value	Units
Total Energy	-1748.06899907	Eh
Nuclear Repulsion	1904.67466708	Eh
Electronic Energy	-3652.74366615	Eh
One Electron Energy	-6181.18533102	Eh
Two Electron Energy	2528.44166488	Eh
Potential Energy	-3491.12489605	Eh
Kinetic Energy	1743.05589699	Eh
Virial Ratio	2.00287604
Dispersion correction	-0.019364697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.85479	64.11125	-0.74354
y	22.90537	-22.68076	0.22461
z	-20.39718	20.52102	0.12384
μ [Debye]			1.99921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06899907	Eh
Final Single Point Energy	-1748.08836376
Nuclear Repulsion	1904.67466708	Eh
Dispersion correction	-0.019364697	Eh

Report data

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