pethoxamid_CONF534_water

Title:	pethoxamid_CONF534_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366991
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_CONF534_water
Cl	0.438369	3.933900	1.345430
O	-2.996151	-2.254184	0.757000
O	-1.600924	1.801634	1.522460
N	-0.432626	0.322719	0.281872
C	0.511764	0.033588	-0.746398
C	-1.126689	-0.814026	0.871479
C	0.265093	0.346668	-2.028022
C	1.737652	-0.637630	-0.254632
C	-2.384612	-1.171008	0.094634
C	-0.725027	1.572204	0.701180
C	-1.021787	0.945592	-2.502758
C	1.276774	0.171356	-3.118238
C	2.423208	-0.121532	0.846885
C	2.203623	-1.815126	-0.838636
C	0.094248	2.702050	0.098950
C	-3.982628	-2.919556	-0.008487
C	3.560898	-0.749843	1.329645
C	3.338067	-2.448562	-0.350991
C	4.022173	-1.916407	0.733090
C	-5.239373	-2.105056	-0.243277
H	-1.370081	-0.594927	1.910746
H	-0.439631	-1.661914	0.871711
H	-3.050694	-0.301442	0.041950
H	-2.122199	-1.444674	-0.936239
H	-0.865549	1.977176	-2.827898
H	-1.375446	0.399676	-3.380301
H	-1.820064	0.943897	-1.764731
H	2.285013	-0.013420	-2.756290
H	0.996691	-0.653937	-3.776644
H	1.301293	1.068139	-3.740920
H	2.074378	0.783979	1.329094
H	1.664048	-2.249320	-1.670955
H	1.045711	2.383960	-0.313375
H	-0.479988	3.185044	-0.692087
H	-4.230930	-3.826233	0.546448
H	-3.560159	-3.236120	-0.971070
H	4.086863	-0.329038	2.176697
H	3.680220	-3.365518	-0.812876
H	4.905494	-2.410776	1.115721
H	-5.686757	-1.782253	0.697628
H	-5.973768	-2.717619	-0.767592
H	-5.055661	-1.222404	-0.856816

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	1.785941
O2	C9	1.409248
O2	C16	1.414859
O3	C10	1.222430
N4	C5	1.425766
N4	C6	1.456554
N4	C10	1.350011
C5	C7	1.342172
C5	C8	1.481610
C6	C9	1.520952
C6	H21	1.089642
C6	H22	1.091312
C7	C12	1.497599
C7	C11	1.496711
C8	C13	1.396311
C8	C14	1.394520
C9	H23	1.096625
C9	H24	1.098386
C10	C15	1.520015
C11	H25	1.092837
C11	H27	1.087167
C11	H26	1.092328
C12	H30	1.092041
C12	H28	1.087058
C12	H29	1.092270
C13	H31	1.083586
C13	C17	1.386424
C14	C18	1.387805
C14	H32	1.082784
C15	H33	1.084654
C15	H34	1.090307
C16	H35	1.091636
C16	H36	1.097843
C16	C20	1.515897
C17	H37	1.082226
C17	C19	1.389073
C18	H38	1.082227
C18	C19	1.387956
C19	H39	1.082157
C20	H42	1.090530
C20	H41	1.090631
C20	H40	1.090714

Solvation input


CPCM Dielectric	-0.03974787Eh
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	-1288.44112992	Eh
Nuclear Repulsion	1734.22533067	Eh
Electronic Energy	-3022.66646059	Eh
One Electron Energy	-5206.35916284	Eh
Two Electron Energy	2183.69270225	Eh
Potential Energy	-2572.41147286	Eh
Kinetic Energy	1283.97034294	Eh
Virial Ratio	2.00348200
Dispersion correction	-0.022090366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56448	13.42926	0.86479
y	-20.35805	18.86483	-1.49322
z	-17.73914	14.50277	-3.23636
μ [Debye]			9.32241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44112992	Eh
Final Single Point Energy	-1288.46322029
CPCM Dielectric	-0.03974787	Eh
Nuclear Repulsion	1734.22533067	Eh
Dispersion correction	-0.022090366	Eh

Report data

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