pethoxamid_CONF227_water

Title:	pethoxamid_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367018
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_CONF227_water
Cl	-0.155680	3.651525	1.559659
O	-1.372650	-2.040488	0.700596
O	-2.241765	2.080447	0.165330
N	-0.779542	0.598287	-0.700772
C	0.517780	0.304034	-1.223295
C	-1.853051	-0.366904	-0.945588
C	0.915846	0.847033	-2.383668
C	1.318810	-0.638307	-0.409915
C	-2.346968	-1.114565	0.276988
C	-1.100358	1.795312	-0.168719
C	0.035151	1.725891	-3.216740
C	2.294451	0.673642	-2.941002
C	1.870080	-1.784412	-0.980669
C	1.497043	-0.423519	0.958195
C	0.017263	2.811453	-0.010713
C	-1.467610	-2.409171	2.061546
C	2.597690	-2.682364	-0.211760
C	2.229730	-1.315325	1.725823
C	2.782732	-2.449303	1.143478
C	-2.703220	-3.221391	2.396607
H	-1.492770	-1.075425	-1.691563
H	-2.701185	0.150688	-1.397459
H	-2.595322	-0.411394	1.079954
H	-3.279674	-1.620068	-0.002458
H	-1.019107	1.679940	-2.951933
H	0.357121	2.768238	-3.147433
H	0.127039	1.447158	-4.268539
H	2.277379	0.037611	-3.828716
H	2.679572	1.643630	-3.263615
H	3.002927	0.248713	-2.234245
H	1.714038	-1.985202	-2.033279
H	1.061420	0.446048	1.435675
H	1.017106	2.392390	-0.046691
H	-0.071448	3.561401	-0.797682
H	-1.426838	-1.515437	2.697982
H	-0.571759	-2.995548	2.275733
H	3.010859	-3.570535	-0.671885
H	2.366074	-1.126958	2.782849
H	3.347060	-3.150035	1.744872
H	-2.668455	-3.519635	3.445173
H	-2.759948	-4.128808	1.793749
H	-3.624219	-2.655317	2.250242

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	1.789329
O2	C9	1.409281
O2	C16	1.413198
O3	C10	1.222988
N4	C10	1.348656
N4	C6	1.464223
N4	C5	1.429216
C5	C7	1.341555
C5	C8	1.480285
C6	H21	1.090084
C6	H22	1.091522
C6	C9	1.515798
C7	C11	1.497339
C7	C12	1.497076
C8	C14	1.396290
C8	C13	1.393993
C9	H24	1.097071
C9	H23	1.095848
C10	C15	1.518745
C11	H26	1.093140
C11	H27	1.091978
C11	H25	1.087977
C12	H28	1.092183
C12	H29	1.092371
C12	H30	1.087202
C13	C17	1.388148
C13	H31	1.082891
C14	C18	1.386146
C14	H32	1.083467
C15	H34	1.090693
C15	H33	1.084709
C16	H35	1.097941
C16	C20	1.516146
C16	H36	1.091908
C17	H37	1.082253
C17	C19	1.387526
C18	C19	1.389548
C18	H38	1.082301
C19	H39	1.082204
C20	H42	1.090918
C20	H40	1.090710
C20	H41	1.090899

Solvation input


CPCM Dielectric	-0.03828408Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.43957889	Eh
Nuclear Repulsion	1786.94161960	Eh
Electronic Energy	-3075.38119850	Eh
One Electron Energy	-5312.93651092	Eh
Two Electron Energy	2237.55531242	Eh
Potential Energy	-2572.40895376	Eh
Kinetic Energy	1283.96937486	Eh
Virial Ratio	2.00348155
Dispersion correction	-0.024092814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27074	2.62465	1.35391
y	-19.14306	17.98119	-1.16186
z	-8.83478	7.19842	-1.63636
μ [Debye]			6.15340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43957889	Eh
Final Single Point Energy	-1288.46367171
CPCM Dielectric	-0.03828408	Eh
Nuclear Repulsion	1786.9416196	Eh
Dispersion correction	-0.024092814	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License