pethoxamid_CONF8_water

Title:	pethoxamid_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366980
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_CONF8_water
Cl	-0.232249	3.912300	1.054589
O	-3.175435	-1.004829	-0.382831
O	-1.831068	1.497026	1.281762
N	-0.437116	0.114477	0.160432
C	0.592037	-0.084922	-0.805197
C	-1.002060	-1.088310	0.762215
C	0.396124	0.188346	-2.105307
C	1.840830	-0.644055	-0.235955
C	-2.027286	-1.779503	-0.117991
C	-0.888637	1.333957	0.521561
C	-0.914194	0.635856	-2.672063
C	1.487483	0.109807	-3.127560
C	2.406710	-0.078460	0.907689
C	2.441010	-1.775496	-0.787302
C	-0.148263	2.526374	-0.066309
C	-4.128482	-0.944096	0.665327
C	3.558319	-0.612889	1.465255
C	3.590269	-2.314014	-0.226788
C	4.155706	-1.731543	0.898798
C	-4.954744	-2.208226	0.802149
H	-1.409206	-0.846361	1.742693
H	-0.186264	-1.794060	0.934030
H	-1.576758	-2.009869	-1.086967
H	-2.278119	-2.739523	0.348197
H	-0.852554	1.673941	-3.008770
H	-1.147724	0.042728	-3.559272
H	-1.752062	0.552917	-1.985473
H	1.461155	1.002176	-3.756729
H	2.484694	0.028836	-2.702428
H	1.332521	-0.741639	-3.794065
H	1.948573	0.789817	1.366618
H	1.994394	-2.251222	-1.651399
H	0.900847	2.326794	-0.262695
H	-0.619698	2.834323	-0.999476
H	-4.781240	-0.103730	0.422773
H	-3.654341	-0.706848	1.623889
H	3.989519	-0.155700	2.346331
H	4.037111	-3.197182	-0.664532
H	5.049711	-2.152973	1.339484
H	-4.356249	-3.066043	1.111556
H	-5.457588	-2.460274	-0.132367
H	-5.721343	-2.058210	1.563420

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	1.784449
O2	C16	1.417964
O2	C9	1.410144
O3	C10	1.221750
N4	C10	1.349599
N4	C6	1.458767
N4	C5	1.425256
C5	C7	1.342886
C5	C8	1.481941
C6	H21	1.088873
C6	C9	1.517761
C6	H22	1.092303
C7	C12	1.497409
C7	C11	1.496132
C8	C14	1.394402
C8	C13	1.395722
C9	H24	1.096306
C9	H23	1.093142
C10	C15	1.521711
C11	H25	1.093065
C11	H27	1.086420
C11	H26	1.092464
C12	H29	1.087071
C12	H28	1.092186
C12	H30	1.092338
C13	H31	1.083702
C13	C17	1.386614
C14	C18	1.387434
C14	H32	1.082795
C15	H33	1.085832
C15	H34	1.089901
C16	C20	1.516395
C16	H35	1.091394
C16	H36	1.095417
C17	H37	1.082243
C17	C19	1.388932
C18	C19	1.387781
C18	H38	1.082254
C19	H39	1.082152
C20	H40	1.090770
C20	H42	1.090739
C20	H41	1.090734

Solvation input


CPCM Dielectric	-0.03899544Eh
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	-1288.44132780	Eh
Nuclear Repulsion	1761.09907432	Eh
Electronic Energy	-3049.54040212	Eh
One Electron Energy	-5260.78487747	Eh
Two Electron Energy	2211.24447534	Eh
Potential Energy	-2572.42295866	Eh
Kinetic Energy	1283.98163086	Eh
Virial Ratio	2.00347333
Dispersion correction	-0.023189909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86089	9.45407	1.59318
y	-21.39351	19.28939	-2.10412
z	-11.12168	9.55708	-1.56460
μ [Debye]			7.79861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4413278	Eh
Final Single Point Energy	-1288.46451771
CPCM Dielectric	-0.03899544	Eh
Nuclear Repulsion	1761.09907432	Eh
Dispersion correction	-0.023189909	Eh

Report data

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