pethoxamid_CONF386_gas

Title:	pethoxamid_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367136
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_CONF386_gas
Cl	1.039760	3.459635	1.229321
O	-3.020251	-1.051291	0.029181
O	-1.665815	1.880031	1.658167
N	-0.504185	0.337829	0.467301
C	0.352634	-0.014553	-0.607382
C	-1.013181	-0.763621	1.273311
C	0.010187	0.214118	-1.886126
C	1.604183	-0.689528	-0.189256
C	-1.886720	-1.724198	0.494860
C	-0.861212	1.616952	0.796243
C	-1.317174	0.781444	-2.288054
C	0.947884	-0.004407	-3.036304
C	2.397192	-0.138760	0.817386
C	1.987252	-1.907320	-0.748010
C	-0.141400	2.755859	0.084842
C	-3.779256	-1.759813	-0.915292
C	3.557551	-0.774648	1.227270
C	3.148040	-2.544948	-0.337332
C	3.938559	-1.978506	0.650775
C	-4.547842	-2.937581	-0.339126
H	-1.569521	-0.343209	2.107812
H	-0.170151	-1.325773	1.685177
H	-1.318125	-2.162271	-0.340799
H	-2.144538	-2.554146	1.168249
H	-2.064743	0.735036	-1.501242
H	-1.218394	1.821843	-2.613052
H	-1.704786	0.234355	-3.150712
H	0.623467	-0.845963	-3.653595
H	0.940534	0.872340	-3.688587
H	1.975370	-0.186053	-2.732101
H	2.110551	0.799938	1.275090
H	1.361010	-2.366030	-1.503229
H	0.408553	2.478696	-0.807048
H	-0.867195	3.529504	-0.154789
H	-3.139991	-2.103795	-1.742706
H	-4.481640	-1.037935	-1.336579
H	4.167003	-0.327636	2.001497
H	3.428021	-3.490863	-0.782151
H	4.843383	-2.475087	0.975517
H	-3.890241	-3.726548	0.027828
H	-5.183313	-3.378587	-1.108255
H	-5.188771	-2.620378	0.483787

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	1.788930
O2	C9	1.398053
O2	C16	1.403610
O3	C10	1.208102
N4	C6	1.456682
N4	C10	1.368147
N4	C5	1.418892
C5	C7	1.343409
C5	C8	1.482159
C6	H22	1.093777
C6	H21	1.087498
C6	C9	1.513857
C7	C12	1.499979
C7	C11	1.498430
C8	C14	1.393544
C8	C13	1.394825
C9	H24	1.099426
C9	H23	1.101605
C10	C15	1.523591
C11	H26	1.094446
C11	H25	1.086318
C11	H27	1.092579
C12	H30	1.086859
C12	H29	1.092800
C12	H28	1.092937
C13	H31	1.082964
C13	C17	1.385204
C14	C18	1.386598
C14	H32	1.083028
C15	H33	1.083852
C15	H34	1.087533
C16	H36	1.091757
C16	H35	1.100726
C16	C20	1.519812
C17	H37	1.081979
C17	C19	1.388088
C18	H38	1.082131
C18	C19	1.386410
C19	H39	1.082015
C20	H40	1.090671
C20	H41	1.090811
C20	H42	1.090226

Total SCF energy

	Value	Units
Total Energy	-1288.42385959	Eh
Nuclear Repulsion	1778.68349706	Eh
Electronic Energy	-3067.10735665	Eh
One Electron Energy	-5295.38365561	Eh
Two Electron Energy	2228.27629896	Eh
Potential Energy	-2572.44862447	Eh
Kinetic Energy	1284.02476488	Eh
Virial Ratio	2.00342602
Dispersion correction	-0.023853658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.37949	13.73483	0.35534
y	-22.18755	20.67618	-1.51136
z	-16.16091	14.60859	-1.55231
μ [Debye]			5.58048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42385959	Eh
Final Single Point Energy	-1288.44771325
Nuclear Repulsion	1778.68349706	Eh
Dispersion correction	-0.023853658	Eh

Report data

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