piperalin_CONF15_gas

Title:	piperalin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435248
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_CONF15_gas
Cl	2.699111	-1.769866	2.551069
Cl	4.897078	0.124922	1.338309
O	-1.036695	-1.620243	-1.049033
O	-0.458183	-0.156181	-2.649783
N	-2.938258	0.677763	-0.221608
C	-2.171758	1.693414	0.489856
C	-1.783653	2.804400	-0.485285
C	-4.128283	1.178835	-0.876448
C	-2.996134	3.389058	-1.198735
C	-3.779686	2.272438	-1.874435
C	-3.149508	-0.538800	0.524585
C	-2.851889	2.241220	1.748625
C	-3.331988	-1.760336	-0.378962
C	-2.366736	-1.776880	-1.548153
C	-0.229609	-0.739421	-1.625194
C	1.029772	-0.551977	-0.852284
C	1.259043	-1.187761	0.361644
C	1.999539	0.297641	-1.373921
C	2.444468	-0.978564	1.046952
C	3.184339	0.502788	-0.694898
C	3.415657	-0.135208	0.515686
H	-1.243388	1.206744	0.810333
H	-1.102054	2.385855	-1.230576
H	-1.234229	3.583031	0.049464
H	-4.878252	1.553170	-0.157617
H	-4.610913	0.353333	-1.405757
H	-2.678780	4.131950	-1.933609
H	-3.640630	3.918496	-0.489843
H	-4.694396	2.656993	-2.331457
H	-3.174452	1.837717	-2.674997
H	-2.269155	-0.701798	1.150786
H	-4.004379	-0.482856	1.218222
H	-3.783175	2.765565	1.531681
H	-3.083210	1.445451	2.458242
H	-2.193561	2.945863	2.258570
H	-3.223788	-2.662633	0.228236
H	-4.343573	-1.800787	-0.792232
H	-2.596078	-0.981148	-2.254360
H	-2.416662	-2.728821	-2.082011
H	0.520808	-1.853116	0.785289
H	1.823198	0.795390	-2.317126
H	3.941585	1.158798	-1.100690

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	1.718537
Cl2	C21	1.714347
O3	C15	1.326347
O3	C14	1.429218
O4	C15	1.200915
N5	C8	1.447773
N5	C11	1.442725
N5	C6	1.457824
C6	C7	1.528337
C6	H22	1.096095
C6	C12	1.532047
C7	H24	1.092744
C7	H23	1.093259
C7	C9	1.523465
C8	C10	1.521008
C8	H25	1.104218
C8	H26	1.092956
C9	H28	1.094627
C9	H27	1.092081
C9	C10	1.522289
C10	H30	1.093705
C10	H29	1.092450
C11	H31	1.092574
C11	C13	1.530309
C11	H32	1.102301
C12	H34	1.091015
C12	H33	1.090548
C12	H35	1.090854
C13	H36	1.092949
C13	H37	1.093496
C13	C14	1.516243
C14	H38	1.088354
C14	H39	1.092561
C15	C16	1.489485
C16	C18	1.390829
C16	C17	1.389391
C17	C19	1.385151
C17	H40	1.080353
C18	C20	1.380909
C18	H41	1.080965
C19	C21	1.391654
C20	H42	1.080943
C20	C21	1.387826

Total SCF energy

	Value	Units
Total Energy	-1748.06833574	Eh
Nuclear Repulsion	2027.54969761	Eh
Electronic Energy	-3775.61803335	Eh
One Electron Energy	-6427.24312604	Eh
Two Electron Energy	2651.62509270	Eh
Potential Energy	-3491.12521411	Eh
Kinetic Energy	1743.05687837	Eh
Virial Ratio	2.00287510
Dispersion correction	-0.023501863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.75257	54.94534	-0.80724
y	19.31554	-19.31116	0.00438
z	-12.65883	12.75219	0.09337
μ [Debye]			2.06554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06833574	Eh
Final Single Point Energy	-1748.0918376
Nuclear Repulsion	2027.54969761	Eh
Dispersion correction	-0.023501863	Eh

Report data

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