pethoxamid_CONF178_water

Title:	pethoxamid_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367023
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_CONF178_water
Cl	-0.414242	3.628814	1.519452
O	-1.349654	-2.159950	0.619464
O	-2.370551	1.909202	0.153393
N	-0.847338	0.506153	-0.738134
C	0.469363	0.270344	-1.242134
C	-1.877373	-0.496951	-1.015785
C	0.866295	0.841828	-2.389587
C	1.292941	-0.655165	-0.431182
C	-2.364274	-1.285908	0.183200
C	-1.216837	1.675350	-0.177284
C	-0.029666	1.696209	-3.231150
C	2.257612	0.719493	-2.929214
C	1.435540	-0.466085	0.944679
C	1.903976	-1.763698	-1.015656
C	-0.131647	2.723268	0.006545
C	-1.668648	-2.891993	1.786772
C	2.193051	-1.342120	1.706138
C	2.657506	-2.645816	-0.253723
C	2.807666	-2.436101	1.109584
C	-1.574911	-2.078963	3.063823
H	-1.473336	-1.179044	-1.764159
H	-2.737481	-0.007808	-1.476833
H	-2.688684	-0.608411	0.979165
H	-3.251223	-1.852641	-0.131566
H	-1.083079	1.635627	-2.966439
H	0.275722	2.744096	-3.172990
H	0.068208	1.407979	-4.280029
H	2.613056	1.702747	-3.245294
H	2.972194	0.316808	-2.215711
H	2.273300	0.085424	-3.818573
H	0.951346	0.369564	1.435573
H	1.775427	-1.947507	-2.074976
H	0.874445	2.320105	0.051459
H	-0.177438	3.433780	-0.819639
H	-0.954706	-3.717056	1.828040
H	-2.667574	-3.338220	1.697336
H	2.299563	-1.173219	2.769937
H	3.118577	-3.503487	-0.725917
H	3.392841	-3.123892	1.705845
H	-2.308578	-1.272934	3.101970
H	-0.581556	-1.643843	3.183469
H	-1.759580	-2.726515	3.921693

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	1.785710
O2	C9	1.408449
O2	C16	1.414303
O3	C10	1.222739
N4	C10	1.348371
N4	C6	1.464336
N4	C5	1.429449
C5	C7	1.341938
C5	C8	1.480706
C6	H21	1.090211
C6	H22	1.091610
C6	C9	1.515616
C7	C11	1.496977
C7	C12	1.497306
C8	C13	1.396094
C8	C14	1.394209
C9	H24	1.098609
C9	H23	1.094442
C10	C15	1.519725
C11	H26	1.093029
C11	H27	1.092155
C11	H25	1.087852
C12	H30	1.092359
C12	H28	1.092262
C12	H29	1.087138
C13	C17	1.386030
C13	H31	1.083388
C14	C18	1.387977
C14	H32	1.082806
C15	H34	1.090644
C15	H33	1.084794
C16	H35	1.091854
C16	H36	1.097711
C16	C20	1.516794
C17	C19	1.389397
C17	H37	1.082377
C18	H38	1.082198
C18	C19	1.387492
C19	H39	1.082134
C20	H41	1.091054
C20	H40	1.090599
C20	H42	1.090581

Solvation input


CPCM Dielectric	-0.03909278Eh
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	-1288.43955559	Eh
Nuclear Repulsion	1795.31259209	Eh
Electronic Energy	-3083.75214769	Eh
One Electron Energy	-5329.83108045	Eh
Two Electron Energy	2246.07893277	Eh
Potential Energy	-2572.41039836	Eh
Kinetic Energy	1283.97084277	Eh
Virial Ratio	2.00348038
Dispersion correction	-0.024361140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42318	-0.06391	1.35926
y	-17.62997	16.34453	-1.28544
z	-7.88463	6.18006	-1.70457
μ [Debye]			6.43305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43955559	Eh
Final Single Point Energy	-1288.46391673
CPCM Dielectric	-0.03909278	Eh
Nuclear Repulsion	1795.31259209	Eh
Dispersion correction	-0.024361140	Eh

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