pethoxamid_CONF187_water

Title:	pethoxamid_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367022
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_CONF187_water
Cl	-0.541639	3.391518	1.577662
O	-1.281839	-2.135698	0.681036
O	-2.477232	1.801852	-0.048239
N	-0.840650	0.447705	-0.806161
C	0.503146	0.259386	-1.255463
C	-1.805752	-0.617043	-1.090007
C	0.929877	0.844931	-2.383643
C	1.323602	-0.634991	-0.407037
C	-2.320569	-1.366120	0.122329
C	-1.294991	1.611874	-0.302113
C	0.049352	1.690059	-3.251402
C	2.346133	0.759811	-2.860641
C	1.461047	-0.384700	0.958984
C	1.932465	-1.768395	-0.942143
C	-0.283251	2.717268	-0.057907
C	-1.603920	-2.741146	1.918436
C	2.207594	-1.232338	1.762283
C	2.674372	-2.622889	-0.137677
C	2.816311	-2.356086	1.216574
C	-1.574881	-1.781357	3.092726
H	-1.327907	-1.314563	-1.777936
H	-2.660511	-0.194481	-1.621585
H	-2.745284	-0.667338	0.849289
H	-3.143101	-2.012813	-0.212847
H	-1.014942	1.564519	-3.062949
H	0.293329	2.748381	-3.126195
H	0.232374	1.456631	-4.302104
H	2.704553	1.758634	-3.120074
H	3.031356	0.335576	-2.131109
H	2.409653	0.162642	-3.773069
H	0.979128	0.476549	1.406302
H	1.813456	-1.992205	-1.995113
H	0.753744	2.405618	-0.120767
H	-0.450169	3.518541	-0.777799
H	-0.859877	-3.525538	2.071155
H	-2.581963	-3.236099	1.860810
H	2.310680	-1.017754	2.818138
H	3.133215	-3.502873	-0.569432
H	3.391147	-3.023043	1.845765
H	-0.597964	-1.306073	3.192317
H	-1.772276	-2.330237	4.014432
H	-2.330035	-0.998445	3.014340

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	1.787866
O2	C16	1.414730
O2	C9	1.408320
O3	C10	1.224025
N4	C10	1.347509
N4	C6	1.464814
N4	C5	1.429379
C5	C7	1.340803
C5	C8	1.480839
C6	H22	1.091672
C6	C9	1.515227
C6	H21	1.090007
C7	C11	1.497522
C7	C12	1.496848
C8	C13	1.395547
C8	C14	1.393434
C9	H24	1.098687
C9	H23	1.094143
C10	C15	1.518272
C11	H26	1.093274
C11	H27	1.091769
C11	H25	1.088116
C12	H30	1.092323
C12	H28	1.092437
C12	H29	1.087071
C13	C17	1.386042
C13	H31	1.083554
C14	C18	1.388435
C14	H32	1.083051
C15	H34	1.090020
C15	H33	1.084636
C16	H35	1.091876
C16	C20	1.516903
C16	H36	1.097664
C17	C19	1.389656
C17	H37	1.082360
C18	H38	1.082276
C18	C19	1.387561
C19	H39	1.082197
C20	H42	1.090575
C20	H41	1.090769
C20	H40	1.090954

Solvation input


CPCM Dielectric	-0.03849368Eh
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	-1288.43910879	Eh
Nuclear Repulsion	1803.64286620	Eh
Electronic Energy	-3092.08197499	Eh
One Electron Energy	-5346.57345326	Eh
Two Electron Energy	2254.49147827	Eh
Potential Energy	-2572.41377672	Eh
Kinetic Energy	1283.97466794	Eh
Virial Ratio	2.00347705
Dispersion correction	-0.024768879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21228	-0.77289	1.43940
y	-15.81940	14.73513	-1.08427
z	-7.66649	6.04259	-1.62391
μ [Debye]			6.16593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43910879	Eh
Final Single Point Energy	-1288.46387766
CPCM Dielectric	-0.03849368	Eh
Nuclear Repulsion	1803.6428662	Eh
Dispersion correction	-0.024768879	Eh

Report data

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