piperalin_CONF258_gas

Title:	piperalin_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435222
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_CONF258_gas
Cl	3.566935	0.780649	-0.861684
Cl	5.721113	-0.941306	0.647436
O	-0.887367	-1.514357	0.517669
O	-0.456703	-3.105560	2.026227
N	-3.802496	1.560932	-0.445018
C	-3.666661	1.645475	-1.897126
C	-4.815064	2.482658	-2.462035
C	-3.830186	2.855160	0.209352
C	-4.897456	3.861099	-1.820729
C	-4.973302	3.713392	-0.308069
C	-2.878246	0.654366	0.202423
C	-2.301762	2.139254	-2.391109
C	-3.012856	-0.785149	-0.280347
C	-2.291317	-1.780174	0.600051
C	-0.080497	-2.245768	1.276233
C	1.350631	-1.886133	1.091720
C	1.751538	-0.833769	0.278210
C	2.308159	-2.637885	1.764490
C	3.096397	-0.532953	0.140377
C	3.649764	-2.344192	1.621652
C	4.051127	-1.291700	0.810824
H	-3.803007	0.633973	-2.290273
H	-5.751553	1.948294	-2.278982
H	-4.704046	2.563823	-3.546041
H	-2.879727	3.406454	0.102306
H	-3.960989	2.688055	1.281800
H	-5.767246	4.402339	-2.199199
H	-4.023483	4.461490	-2.091320
H	-4.946901	4.688905	0.182684
H	-5.920998	3.241574	-0.033712
H	-1.828969	0.979877	0.118672
H	-3.108950	0.673316	1.272828
H	-2.270907	2.131801	-3.481261
H	-2.076021	3.155143	-2.066397
H	-1.488444	1.499764	-2.044800
H	-4.072912	-1.052830	-0.281679
H	-2.660062	-0.900034	-1.308373
H	-2.487483	-2.803331	0.270426
H	-2.623264	-1.701641	1.638737
H	1.024939	-0.235891	-0.252851
H	1.998078	-3.456524	2.398641
H	4.397117	-2.929508	2.138576

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	1.717871
Cl2	C21	1.714154
O3	C15	1.327185
O3	C14	1.431266
O4	C15	1.201359
N5	C6	1.460896
N5	C11	1.447508
N5	C8	1.450515
C6	C7	1.529322
C6	H22	1.093751
C6	C12	1.533227
C7	C9	1.522551
C7	H24	1.092695
C7	H23	1.093648
C8	H25	1.103973
C8	H26	1.093242
C8	C10	1.520198
C9	H28	1.094311
C9	H27	1.092115
C9	C10	1.521746
C10	H30	1.093623
C10	H29	1.092319
C11	H32	1.095149
C11	C13	1.524267
C11	H31	1.101796
C12	H34	1.090150
C12	H33	1.090614
C12	H35	1.091038
C13	H36	1.093331
C13	H37	1.092932
C13	C14	1.511884
C14	H38	1.092696
C14	H39	1.093263
C15	C16	1.487115
C16	C18	1.390903
C16	C17	1.389243
C17	C19	1.384967
C17	H40	1.080477
C18	C20	1.380783
C18	H41	1.080957
C19	C21	1.391656
C20	H42	1.080899
C20	C21	1.387903

Total SCF energy

	Value	Units
Total Energy	-1748.06883687	Eh
Nuclear Repulsion	1894.46052590	Eh
Electronic Energy	-3642.52936277	Eh
One Electron Energy	-6160.60404566	Eh
Two Electron Energy	2518.07468289	Eh
Potential Energy	-3491.12157245	Eh
Kinetic Energy	1743.05273558	Eh
Virial Ratio	2.00287777
Dispersion correction	-0.019241602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.86119	65.31305	-0.54814
y	21.99958	-21.74673	0.25285
z	-11.39299	11.09944	-0.29356
μ [Debye]			1.70616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06883687	Eh
Final Single Point Energy	-1748.08807847
Nuclear Repulsion	1894.4605259	Eh
Dispersion correction	-0.019241602	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License