pethoxamid_CONF506_water

Title:	pethoxamid_CONF506_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366995
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_CONF506_water
Cl	0.963988	3.859277	1.400833
O	-3.248996	-1.869394	0.278408
O	-1.682760	2.411686	1.210534
N	-0.605025	0.727096	0.157845
C	0.346083	0.259009	-0.794732
C	-1.462061	-0.295376	0.747544
C	0.263819	0.593468	-2.091338
C	1.363849	-0.649206	-0.218964
C	-2.533461	-0.765985	-0.229889
C	-0.771271	2.024145	0.492330
C	-0.839595	1.431378	-2.658305
C	1.304072	0.206993	-3.096301
C	2.103464	-0.256699	0.897195
C	1.554457	-1.929749	-0.735465
C	0.256783	3.020553	-0.013733
C	-2.589470	-3.111788	0.104276
C	3.033801	-1.115389	1.463335
C	2.481644	-2.791288	-0.166267
C	3.225423	-2.385628	0.933459
C	-3.468100	-4.212065	0.648471
H	-1.918003	0.092234	1.655877
H	-0.823123	-1.129929	1.043564
H	-3.253436	0.037859	-0.400382
H	-2.080297	-1.011214	-1.199198
H	-1.713522	1.514541	-2.015020
H	-0.483476	2.442141	-2.876232
H	-1.166527	1.010688	-3.611567
H	2.207982	-0.206888	-2.656438
H	0.904588	-0.524692	-3.802251
H	1.586199	1.082268	-3.686190
H	1.955894	0.729382	1.322784
H	0.962861	-2.259227	-1.580777
H	1.078193	2.586139	-0.571567
H	-0.236706	3.768199	-0.632170
H	-1.620813	-3.123637	0.617861
H	-2.384275	-3.280742	-0.960458
H	3.607769	-0.793460	2.322509
H	2.613825	-3.784366	-0.575613
H	3.946029	-3.057877	1.380595
H	-4.422267	-4.260252	0.122856
H	-3.666439	-4.077238	1.712216
H	-2.970761	-5.173777	0.523752

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	1.790138
O2	C9	1.409918
O2	C16	1.417335
O3	C10	1.223445
N4	C6	1.458665
N4	C10	1.349761
N4	C5	1.425172
C5	C7	1.341573
C5	C8	1.480612
C6	C9	1.524712
C6	H21	1.087747
C6	H22	1.091947
C7	C12	1.497144
C7	C11	1.497019
C8	C13	1.395315
C8	C14	1.393878
C9	H23	1.092519
C9	H24	1.097750
C10	C15	1.518494
C11	H27	1.092050
C11	H26	1.093597
C11	H25	1.088338
C12	H30	1.092553
C12	H28	1.087120
C12	H29	1.092390
C13	H31	1.084093
C13	C17	1.386863
C14	C18	1.387772
C14	H32	1.083095
C15	H34	1.088563
C15	H33	1.083794
C16	H36	1.097410
C16	H35	1.096452
C16	C20	1.509552
C17	H37	1.082247
C17	C19	1.389602
C18	C19	1.388224
C18	H38	1.082238
C19	H39	1.082184
C20	H42	1.089858
C20	H41	1.090445
C20	H40	1.090426

Solvation input


CPCM Dielectric	-0.03875296Eh
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	-1288.43996149	Eh
Nuclear Repulsion	1754.38477877	Eh
Electronic Energy	-3042.82474026	Eh
One Electron Energy	-5246.35091435	Eh
Two Electron Energy	2203.52617408	Eh
Potential Energy	-2572.42100119	Eh
Kinetic Energy	1283.98103970	Eh
Virial Ratio	2.00347273
Dispersion correction	-0.023103955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.11506	9.73954	1.62448
y	-24.45031	22.56787	-1.88244
z	-15.19577	12.51283	-2.68295
μ [Debye]			9.29781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43996149	Eh
Final Single Point Energy	-1288.46306545
CPCM Dielectric	-0.03875296	Eh
Nuclear Repulsion	1754.38477877	Eh
Dispersion correction	-0.023103955	Eh

Report data

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