pethoxamid_CONF249_gas

Title:	pethoxamid_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265148
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF249_gas
Cl	1.373804	3.019812	0.362757
O	-3.068540	-0.984148	0.174817
O	-1.692732	1.821838	1.975047
N	-0.543551	0.387176	0.651305
C	0.342646	0.123804	-0.426812
C	-1.031498	-0.772024	1.387040
C	0.016206	0.406006	-1.699505
C	1.589584	-0.574039	-0.026958
C	-1.910087	-1.675970	0.547465
C	-0.933383	1.633749	1.051501
C	-1.348123	0.852726	-2.127760
C	0.999903	0.333685	-2.829682
C	2.303717	-0.193733	1.110024
C	2.026216	-1.695429	-0.732410
C	-0.400836	2.848940	0.299919
C	-3.839004	-1.617585	-0.813568
C	3.440863	-0.883774	1.496798
C	3.165759	-2.385432	-0.348984
C	3.881326	-1.978445	0.766356
C	-4.573010	-2.858235	-0.331331
H	-1.581132	-0.419364	2.256199
H	-0.182076	-1.357820	1.747330
H	-1.357227	-2.023743	-0.339164
H	-2.136625	-2.568572	1.147163
H	-2.088165	0.822416	-1.332950
H	-1.327383	1.859712	-2.554873
H	-1.700343	0.200284	-2.931762
H	0.948700	1.256907	-3.412246
H	2.028290	0.206776	-2.502778
H	0.757079	-0.477489	-3.520914
H	1.973040	0.653798	1.693906
H	1.455693	-2.043414	-1.584091
H	-0.692069	2.849907	-0.746484
H	-0.827256	3.723586	0.782573
H	-3.215328	-1.872715	-1.683831
H	-4.563807	-0.873571	-1.149658
H	3.985435	-0.563901	2.375515
H	3.485359	-3.251016	-0.914343
H	4.769135	-2.516103	1.072070
H	-5.189489	-2.632830	0.538624
H	-3.893195	-3.668420	-0.065720
H	-5.227731	-3.231638	-1.119226

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	1.783954
O2	C16	1.404194
O2	C9	1.399821
O3	C10	1.210341
N4	C6	1.457101
N4	C5	1.420228
N4	C10	1.366042
C5	C8	1.483820
C5	C7	1.343856
C6	C9	1.514570
C6	H22	1.092924
C6	H21	1.087154
C7	C12	1.500063
C7	C11	1.498117
C8	C13	1.395474
C8	C14	1.394929
C9	H23	1.101232
C9	H24	1.098952
C10	C15	1.524851
C11	H26	1.094018
C11	H27	1.093690
C11	H25	1.086418
C12	H30	1.093055
C12	H28	1.092859
C12	H29	1.086532
C13	C17	1.385226
C13	H31	1.081006
C14	C18	1.386246
C14	H32	1.082567
C15	H34	1.086183
C15	H33	1.086175
C16	C20	1.520043
C16	H35	1.100646
C16	H36	1.091720
C17	C19	1.387753
C17	H37	1.082137
C18	C19	1.386239
C18	H38	1.082132
C19	H39	1.082008
C20	H41	1.090457
C20	H42	1.090352
C20	H40	1.089805

Total SCF energy

	Value	Units
Total Energy	-1288.42307082	Eh
Nuclear Repulsion	1800.09785312	Eh
Electronic Energy	-3088.52092394	Eh
One Electron Energy	-5338.35871134	Eh
Two Electron Energy	2249.83778740	Eh
Potential Energy	-2572.45133319	Eh
Kinetic Energy	1284.02826237	Eh
Virial Ratio	2.00342267
Dispersion correction	-0.024257842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.26996	15.40736	0.13740
y	-19.53742	18.34012	-1.19730
z	-12.71509	11.40456	-1.31053
μ [Debye]			4.52547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42307082	Eh
Nuclear Repulsion	1800.09785312	Eh
Dispersion correction	-0.024257842	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License