piperalin_CONF8_gas

Title:	piperalin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435190
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_CONF8_gas
Cl	3.643418	0.230661	-1.411917
Cl	4.093942	1.059055	1.588330
O	-1.668775	-2.128541	0.930937
O	-0.983338	-2.299588	-1.194041
N	-2.592540	0.470542	-0.209461
C	-2.198923	1.571129	0.667911
C	-0.877731	2.174527	0.187084
C	-2.696925	0.848912	-1.606940
C	-0.929030	2.593329	-1.276019
C	-1.388753	1.420215	-2.128776
C	-3.769878	-0.239360	0.257402
C	-3.271163	2.651430	0.858159
C	-3.823644	-1.696019	-0.201007
C	-2.957388	-2.646983	0.611889
C	-0.812935	-1.932851	-0.062050
C	0.413239	-1.229316	0.398977
C	1.364692	-0.901484	-0.556952
C	0.618416	-0.864101	1.725339
C	2.498729	-0.192128	-0.203653
C	1.757779	-0.167729	2.083169
C	2.698023	0.177784	1.123723
H	-2.010893	1.121642	1.650018
H	-0.086046	1.434373	0.314846
H	-0.616493	3.023041	0.824252
H	-3.512984	1.572868	-1.781350
H	-2.951088	-0.037480	-2.190841
H	0.054127	2.941824	-1.599247
H	-1.612037	3.438154	-1.409764
H	-1.514891	1.720384	-3.171320
H	-0.631496	0.632473	-2.112972
H	-3.779614	-0.210948	1.351809
H	-4.697875	0.261564	-0.061955
H	-4.196274	2.239826	1.263490
H	-2.921933	3.409135	1.560951
H	-3.522384	3.162938	-0.071601
H	-4.851790	-2.056206	-0.101494
H	-3.583450	-1.775082	-1.260788
H	-2.864321	-3.610185	0.103974
H	-3.412338	-2.826204	1.586569
H	1.210984	-1.189521	-1.587859
H	-0.109684	-1.110763	2.483844
H	1.921651	0.121106	3.111930

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	1.717255
Cl2	C21	1.714960
O3	C14	1.425166
O3	C15	1.325436
O4	C15	1.202055
N5	C6	1.461509
N5	C8	1.451554
N5	C11	1.451911
C6	H22	1.096325
C6	C12	1.533931
C6	C7	1.529978
C7	C9	1.522727
C7	H23	1.091291
C7	H24	1.092797
C8	H25	1.104755
C8	H26	1.091435
C8	C10	1.519873
C9	H27	1.092027
C9	C10	1.521426
C9	H28	1.094585
C10	H29	1.092204
C10	H30	1.092806
C11	H32	1.101859
C11	H31	1.094819
C11	C13	1.528033
C12	H34	1.090869
C12	H33	1.090661
C12	H35	1.090507
C13	H37	1.089532
C13	H36	1.093948
C13	C14	1.521687
C14	H39	1.090459
C14	H38	1.092885
C15	C16	1.486947
C16	C18	1.390941
C16	C17	1.387997
C17	H40	1.081370
C17	C19	1.383491
C18	C20	1.382434
C18	H41	1.079954
C19	C21	1.392293
C20	C21	1.387074
C20	H42	1.081031

Total SCF energy

	Value	Units
Total Energy	-1748.06693646	Eh
Nuclear Repulsion	2103.92354460	Eh
Electronic Energy	-3851.99048106	Eh
One Electron Energy	-6580.14849560	Eh
Two Electron Energy	2728.15801454	Eh
Potential Energy	-3491.12612140	Eh
Kinetic Energy	1743.05918493	Eh
Virial Ratio	2.00287297
Dispersion correction	-0.026576358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.95538	49.80142	-1.15396
y	9.05735	-8.93309	0.12426
z	-2.33331	3.17743	0.84413
μ [Debye]			3.64783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1748.06693646	Eh
Final Single Point Energy	-1748.09351282
Nuclear Repulsion	2103.9235446	Eh
Dispersion correction	-0.026576358	Eh

Report data

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