pethoxamid_CONF405_gas

Title:	pethoxamid_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367132
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF405_gas
Cl	0.317688	3.243016	1.656528
O	-2.743228	-2.153566	0.483115
O	-2.208586	2.070642	0.209585
N	-0.692746	0.657532	-0.684777
C	0.588124	0.374033	-1.233654
C	-1.672025	-0.426847	-0.695703
C	0.979744	0.905984	-2.400928
C	1.391467	-0.588652	-0.443131
C	-1.823999	-1.108983	0.656191
C	-1.081632	1.862635	-0.178985
C	0.100368	1.797094	-3.225111
C	2.354691	0.711890	-2.966942
C	1.660582	-0.340224	0.902859
C	1.840713	-1.780202	-1.005846
C	-0.033741	2.961358	-0.073380
C	-3.178423	-2.749524	1.677174
C	2.381581	-1.250976	1.656665
C	2.554542	-2.697517	-0.248685
C	2.828927	-2.434163	1.084064
C	-2.111231	-3.566016	2.388480
H	-1.349742	-1.157408	-1.438325
H	-2.637283	-0.033918	-1.017018
H	-0.847856	-1.475953	0.995423
H	-2.181429	-0.383249	1.399042
H	0.420794	2.840787	-3.152625
H	0.181490	1.529169	-4.280573
H	-0.950497	1.748499	-2.949127
H	2.775844	1.676782	-3.260172
H	3.046243	0.241182	-2.273026
H	2.319072	0.104695	-3.874768
H	1.307659	0.573769	1.365227
H	1.612801	-1.997714	-2.042005
H	0.910238	2.746612	-0.562348
H	-0.452931	3.881253	-0.476017
H	-4.011536	-3.399129	1.401247
H	-3.579796	-1.989247	2.363041
H	2.591285	-1.038225	2.696653
H	2.887490	-3.623010	-0.699659
H	3.383507	-3.149462	1.676880
H	-2.548807	-4.083049	3.243391
H	-1.295217	-2.949007	2.766083
H	-1.685439	-4.317414	1.723049

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	C15	1.787572
O2	C9	1.402174
O2	C16	1.403687
O3	C10	1.210074
N4	C6	1.461159
N4	C10	1.363573
N4	C5	1.422064
C5	C7	1.341218
C5	C8	1.482245
C6	C9	1.521849
C6	H22	1.090578
C6	H21	1.090446
C7	C12	1.499508
C7	C11	1.498885
C8	C13	1.394930
C8	C14	1.392215
C9	H24	1.098305
C9	H23	1.096631
C10	C15	1.521979
C11	H26	1.091954
C11	H27	1.087587
C11	H25	1.094176
C12	H30	1.092750
C12	H29	1.086890
C12	H28	1.092872
C13	C17	1.384750
C13	H31	1.083385
C14	C18	1.387196
C14	H32	1.082996
C15	H34	1.088138
C15	H33	1.084575
C16	H35	1.091879
C16	C20	1.520366
C16	H36	1.099789
C17	C19	1.388496
C17	H37	1.082041
C18	H38	1.082021
C18	C19	1.385952
C19	H39	1.081962
C20	H42	1.090273
C20	H41	1.090487
C20	H40	1.090719

Total SCF energy

	Value	Units
Total Energy	-1288.42372085	Eh
Nuclear Repulsion	1767.47131787	Eh
Electronic Energy	-3055.89503872	Eh
One Electron Energy	-5272.88734163	Eh
Two Electron Energy	2216.99230291	Eh
Potential Energy	-2572.44178641	Eh
Kinetic Energy	1284.01806556	Eh
Virial Ratio	2.00343115
Dispersion correction	-0.023190053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84043	2.12881	1.28839
y	-18.27461	17.54511	-0.72950
z	-8.50763	7.60726	-0.90037
μ [Debye]			4.40456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42372085	Eh
Final Single Point Energy	-1288.4469109
Nuclear Repulsion	1767.47131787	Eh
Dispersion correction	-0.023190053	Eh

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