pethoxamid_CONF121_water

Title:	pethoxamid_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367031
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_CONF121_water
Cl	0.306000	4.186796	0.114339
O	-1.701764	-1.996935	1.290366
O	-1.807822	2.263579	1.364674
N	-0.865585	0.704915	0.031313
C	0.228595	0.266244	-0.781048
C	-2.141861	0.001540	-0.098642
C	0.435400	0.844776	-1.975338
C	1.038921	-0.837383	-0.218619
C	-2.524816	-0.873597	1.083986
C	-0.827983	1.831697	0.769333
C	-0.487358	1.871838	-2.553457
C	1.616576	0.549274	-2.847774
C	1.418509	-1.924739	-1.008655
C	1.421531	-0.836005	1.124836
C	0.489905	2.576719	0.875540
C	-1.851856	-3.015838	0.319496
C	2.194955	-2.950084	-0.488041
C	2.202571	-1.856523	1.645192
C	2.599365	-2.915120	0.839036
C	-1.132605	-4.257355	0.791040
H	-2.098897	-0.582473	-1.017433
H	-2.938909	0.733702	-0.242916
H	-2.493752	-0.291772	2.006187
H	-3.568029	-1.182413	0.932047
H	0.013519	2.838675	-2.630858
H	-0.752512	1.581798	-3.572973
H	-1.410432	2.013045	-1.996787
H	2.434120	0.057473	-2.326126
H	1.332688	-0.076478	-3.696842
H	1.998017	1.482712	-3.266761
H	1.090479	-1.980082	-2.038495
H	1.118421	-0.029980	1.781380
H	0.710634	2.737482	1.929425
H	1.337437	2.087644	0.408059
H	-1.447313	-2.701707	-0.650205
H	-2.917114	-3.232592	0.163814
H	2.474286	-3.783171	-1.119874
H	2.499745	-1.824787	2.685344
H	3.206290	-3.713158	1.246296
H	-1.561476	-4.642648	1.716829
H	-0.071142	-4.067619	0.955075
H	-1.215104	-5.037794	0.034615

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	1.790418
O2	C9	1.407798
O2	C16	1.415373
O3	C10	1.225168
N4	C5	1.431640
N4	C6	1.463047
N4	C10	1.347488
C5	C7	1.343055
C5	C8	1.480185
C6	H21	1.089538
C6	H22	1.091862
C6	C9	1.520240
C7	C12	1.497879
C7	C11	1.496850
C8	C13	1.396634
C8	C14	1.396876
C9	H24	1.098520
C9	H23	1.090844
C10	C15	1.517619
C11	H26	1.092631
C11	H25	1.091624
C11	H27	1.087146
C12	H29	1.092279
C12	H30	1.091950
C12	H28	1.087365
C13	C17	1.387530
C13	H31	1.082237
C14	C18	1.386453
C14	H32	1.082867
C15	H33	1.088687
C15	H34	1.084455
C16	H35	1.096656
C16	H36	1.098177
C16	C20	1.510311
C17	C19	1.387769
C17	H37	1.082254
C18	C19	1.388510
C18	H38	1.082236
C19	H39	1.082166
C20	H42	1.089986
C20	H40	1.090627
C20	H41	1.090693

Solvation input


CPCM Dielectric	-0.03809393Eh
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	-1288.43967620	Eh
Nuclear Repulsion	1806.07190033	Eh
Electronic Energy	-3094.51157653	Eh
One Electron Energy	-5350.75803310	Eh
Two Electron Energy	2256.24645657	Eh
Potential Energy	-2572.41362130	Eh
Kinetic Energy	1283.97394511	Eh
Virial Ratio	2.00347805
Dispersion correction	-0.025694376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35848	3.31092	0.95243
y	-24.29962	22.35190	-1.94772
z	-8.79235	6.77559	-2.01676
μ [Debye]			7.52650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4396762	Eh
Final Single Point Energy	-1288.46537057
CPCM Dielectric	-0.03809393	Eh
Nuclear Repulsion	1806.07190033	Eh
Dispersion correction	-0.025694376	Eh

Report data

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