pethoxamid_CONF516_water

Title:	pethoxamid_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366994
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_CONF516_water
Cl	0.584953	4.047637	1.324236
O	-3.049919	-2.086665	0.868430
O	-1.520006	2.003832	1.595790
N	-0.458751	0.451119	0.348389
C	0.428428	0.105036	-0.712517
C	-1.180822	-0.646360	0.977603
C	0.150326	0.425505	-1.986175
C	1.624553	-0.644496	-0.264003
C	-2.442940	-0.999189	0.209248
C	-0.678935	1.718817	0.756081
C	-1.119821	1.091264	-2.416441
C	1.107024	0.185615	-3.113484
C	2.374047	-0.183419	0.820133
C	1.992691	-1.846591	-0.867356
C	0.177481	2.799308	0.115576
C	-4.276393	-2.495698	0.291759
C	3.479631	-0.891104	1.267024
C	3.096521	-2.557318	-0.417673
C	3.845020	-2.080924	0.649793
C	-4.116655	-3.257778	-1.009112
H	-1.417820	-0.384966	2.008093
H	-0.514395	-1.510434	1.007785
H	-3.121860	-0.136143	0.177627
H	-2.183100	-1.248227	-0.826793
H	-1.891718	1.130743	-1.651261
H	-0.922639	2.113511	-2.749696
H	-1.531667	0.563562	-3.279636
H	1.156334	1.075872	-3.744287
H	2.117177	-0.052193	-2.789488
H	0.756460	-0.627132	-3.753596
H	2.097479	0.738850	1.317516
H	1.400345	-2.239062	-1.684253
H	1.110527	2.430121	-0.299226
H	-0.386482	3.283506	-0.683406
H	-4.931307	-1.628029	0.140715
H	-4.759202	-3.135233	1.033327
H	4.055071	-0.513755	2.102331
H	3.363044	-3.491668	-0.894259
H	4.703447	-2.636328	1.004393
H	-5.094270	-3.603415	-1.348039
H	-3.480842	-4.134661	-0.878949
H	-3.695707	-2.643406	-1.806057

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	1.784718
O2	C9	1.409095
O2	C16	1.415661
O3	C10	1.222189
N4	C6	1.456625
N4	C10	1.349723
N4	C5	1.425616
C5	C7	1.342477
C5	C8	1.481107
C6	C9	1.519144
C6	H21	1.089222
C6	H22	1.091632
C7	C12	1.497880
C7	C11	1.497210
C8	C13	1.396311
C8	C14	1.394487
C9	H23	1.098536
C9	H24	1.096776
C10	C15	1.520249
C11	H27	1.092333
C11	H26	1.093128
C11	H25	1.087605
C12	H28	1.092200
C12	H29	1.087168
C12	H30	1.092335
C13	H31	1.083725
C13	C17	1.386667
C14	C18	1.387728
C14	H32	1.082695
C15	H34	1.091272
C15	H33	1.085788
C16	H35	1.097532
C16	H36	1.091802
C16	C20	1.516096
C17	H37	1.082248
C17	C19	1.389300
C18	H38	1.082210
C18	C19	1.388051
C19	H39	1.082179
C20	H42	1.090766
C20	H40	1.090902
C20	H41	1.090928

Solvation input


CPCM Dielectric	-0.03949792Eh
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	-1288.44106444	Eh
Nuclear Repulsion	1737.26141675	Eh
Electronic Energy	-3025.70248119	Eh
One Electron Energy	-5212.38831693	Eh
Two Electron Energy	2186.68583574	Eh
Potential Energy	-2572.40922434	Eh
Kinetic Energy	1283.96815990	Eh
Virial Ratio	2.00348366
Dispersion correction	-0.022132460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.00254	12.62406	0.62152
y	-22.37632	20.88153	-1.49479
z	-18.57884	15.42487	-3.15397
μ [Debye]			9.01110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44106444	Eh
Final Single Point Energy	-1288.4631969
CPCM Dielectric	-0.03949792	Eh
Nuclear Repulsion	1737.26141675	Eh
Dispersion correction	-0.022132460	Eh

Report data

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