piperalin_CONF85_gas

Title:	piperalin_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435187
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_CONF85_gas
Cl	3.476472	1.236368	-0.415080
Cl	5.369627	-1.276363	-0.366078
O	-0.996729	-0.672656	1.360503
O	-0.785861	-2.875766	1.712403
N	-3.041331	1.053586	-0.656531
C	-4.407335	1.548100	-0.763123
C	-4.475571	2.953655	-0.162231
C	-2.056735	1.882675	-1.318833
C	-3.461359	3.895326	-0.802021
C	-2.066430	3.287176	-0.733121
C	-2.891713	-0.371628	-0.845166
C	-4.995104	1.509716	-2.179623
C	-3.205048	-1.159848	0.425678
C	-2.403515	-0.696650	1.627903
C	-0.323787	-1.814479	1.388530
C	1.091191	-1.635533	0.962263
C	1.580712	-0.409540	0.528909
C	1.933154	-2.742219	0.983338
C	2.898004	-0.290341	0.119007
C	3.247918	-2.623970	0.577524
C	3.736787	-1.400388	0.141368
H	-5.030970	0.898895	-0.139211
H	-4.269130	2.881778	0.909471
H	-5.488954	3.349660	-0.264149
H	-2.197554	1.938956	-2.411737
H	-1.073383	1.433167	-1.162769
H	-3.481870	4.866120	-0.302119
H	-3.728202	4.087120	-1.845901
H	-1.343439	3.912430	-1.261684
H	-1.742251	3.231613	0.310169
H	-3.507720	-0.766539	-1.666123
H	-1.860582	-0.574520	-1.142072
H	-6.040731	1.820051	-2.162850
H	-4.471715	2.170563	-2.871003
H	-4.966306	0.506171	-2.605453
H	-4.262578	-1.057846	0.687706
H	-3.043674	-2.224274	0.242214
H	-2.611688	-1.319578	2.499306
H	-2.649449	0.336379	1.864482
H	0.944213	0.463374	0.505787
H	1.553711	-3.697562	1.317880
H	3.905809	-3.481511	0.593256

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	1.717764
Cl2	C21	1.714366
O3	C15	1.325668
O3	C14	1.432175
O4	C15	1.201972
N5	C6	1.456665
N5	C11	1.445408
N5	C8	1.447571
C6	C7	1.530135
C6	C12	1.534085
C6	H22	1.095287
C7	H23	1.093768
C7	H24	1.092773
C7	C9	1.524697
C8	H25	1.103375
C8	C10	1.521767
C8	H26	1.092426
C9	H28	1.094384
C9	H27	1.092137
C9	C10	1.523293
C10	H29	1.092263
C10	H30	1.093907
C11	C13	1.527912
C11	H31	1.099723
C11	H32	1.092039
C12	H34	1.090257
C12	H33	1.090837
C12	H35	1.090533
C13	H36	1.094273
C13	C14	1.517350
C13	H37	1.092110
C14	H38	1.091200
C14	H39	1.087935
C15	C16	1.488586
C16	C18	1.390719
C16	C17	1.389419
C17	C19	1.384733
C17	H40	1.080576
C18	H41	1.081007
C18	C20	1.381040
C19	C21	1.391496
C20	C21	1.387940
C20	H42	1.080946

Total SCF energy

	Value	Units
Total Energy	-1748.06820613	Eh
Nuclear Repulsion	1957.11093063	Eh
Electronic Energy	-3705.17913677	Eh
One Electron Energy	-6286.12638496	Eh
Two Electron Energy	2580.94724819	Eh
Potential Energy	-3491.12148749	Eh
Kinetic Energy	1743.05328135	Eh
Virial Ratio	2.00287709
Dispersion correction	-0.021244154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.70150	62.91246	-0.78905
y	17.68793	-17.37199	0.31594
z	-7.40345	7.19069	-0.21275
μ [Debye]			2.22704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06820613	Eh
Final Single Point Energy	-1748.08945029
Nuclear Repulsion	1957.11093063	Eh
Dispersion correction	-0.021244154	Eh

Report data

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