piperalin_CONF30_gas

Title:	piperalin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435216
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_CONF30_gas
Cl	3.187912	1.149209	-1.193652
Cl	5.253213	-0.269625	0.704714
O	-1.174320	-1.498386	-0.310212
O	-0.837170	-2.971224	1.343352
N	-3.267578	1.028523	-0.519946
C	-2.419818	2.205114	-0.667703
C	-2.439263	2.658656	-2.127372
C	-4.639118	1.231846	-0.937909
C	-3.855294	2.901054	-2.635047
C	-4.708214	1.663328	-2.395025
C	-3.147428	0.369626	0.761341
C	-2.743468	3.352533	0.295678
C	-3.388137	-1.135809	0.678032
C	-2.566186	-1.817709	-0.399597
C	-0.435528	-2.117673	0.598448
C	0.971740	-1.632758	0.592741
C	1.386815	-0.586134	-0.221527
C	1.886793	-2.247630	1.440430
C	2.702716	-0.156232	-0.187612
C	3.201253	-1.824970	1.469242
C	3.616869	-0.779379	0.656593
H	-1.399375	1.873939	-0.444474
H	-1.971458	1.879350	-2.735878
H	-1.828439	3.557623	-2.239019
H	-5.166801	1.969040	-0.307634
H	-5.184417	0.292862	-0.816635
H	-3.836902	3.154295	-3.697241
H	-4.300764	3.760982	-2.125246
H	-5.748095	1.846293	-2.674540
H	-4.346311	0.843891	-3.023001
H	-2.135544	0.540110	1.137326
H	-3.822105	0.791353	1.523440
H	-3.743415	3.760765	0.146717
H	-2.673974	3.031671	1.335956
H	-2.034674	4.171065	0.163706
H	-3.190134	-1.583538	1.653704
H	-4.438885	-1.349763	0.461358
H	-2.859913	-1.454941	-1.382088
H	-2.706764	-2.899638	-0.366423
H	0.692053	-0.094865	-0.887558
H	1.565589	-3.060448	2.076606
H	3.916162	-2.303739	2.123451

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	1.718054
Cl2	C21	1.714581
O3	C15	1.324761
O3	C14	1.430821
O4	C15	1.201977
N5	C8	1.448156
N5	C11	1.445779
N5	C6	1.457702
C6	C7	1.528631
C6	H22	1.095816
C6	C12	1.532783
C7	H24	1.092572
C7	H23	1.093819
C7	C9	1.523691
C8	H25	1.104152
C8	C10	1.521229
C8	H26	1.092588
C9	H28	1.094448
C9	H27	1.092120
C9	C10	1.522186
C10	H29	1.092226
C10	H30	1.093986
C11	H32	1.101743
C11	C13	1.526832
C11	H31	1.092858
C12	H34	1.090853
C12	H33	1.090292
C12	H35	1.090780
C13	H37	1.093981
C13	H36	1.091605
C13	C14	1.517193
C14	H38	1.087734
C14	H39	1.091528
C15	C16	1.488482
C16	C17	1.389511
C16	C18	1.390671
C17	C19	1.384760
C17	H40	1.080572
C18	C20	1.381042
C18	H41	1.081002
C19	C21	1.391643
C20	H42	1.080881
C20	C21	1.387947

Total SCF energy

	Value	Units
Total Energy	-1748.06960514	Eh
Nuclear Repulsion	1966.89910027	Eh
Electronic Energy	-3714.96870541	Eh
One Electron Energy	-6305.72070405	Eh
Two Electron Energy	2590.75199864	Eh
Potential Energy	-3491.13057144	Eh
Kinetic Energy	1743.06096630	Eh
Virial Ratio	2.00287347
Dispersion correction	-0.021202069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.45142	60.66647	-0.78495
y	15.39884	-15.08093	0.31791
z	-5.93396	5.81219	-0.12177
μ [Debye]			2.17475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06960514	Eh
Final Single Point Energy	-1748.09080721
Nuclear Repulsion	1966.89910027	Eh
Dispersion correction	-0.021202069	Eh

Report data

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