pethoxamid_CONF326_water

Title:	pethoxamid_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367014
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_CONF326_water
Cl	-0.406313	4.011133	-0.106184
O	-1.988046	-1.718019	0.904395
O	-2.413593	1.653548	0.529632
N	-0.829666	0.464400	-0.568253
C	0.539619	0.256268	-0.930295
C	-1.805628	-0.468532	-1.122181
C	1.053667	0.906187	-1.986127
C	1.258185	-0.746787	-0.108670
C	-1.776676	-1.839060	-0.479568
C	-1.241812	1.475575	0.221368
C	0.236536	1.796419	-2.868425
C	2.494411	0.824365	-2.385978
C	2.011894	-1.756623	-0.711515
C	1.143233	-0.753044	1.283113
C	-0.192172	2.444166	0.737464
C	-1.768231	-2.929248	1.598775
C	2.649223	-2.724795	0.049764
C	1.786219	-1.716284	2.046156
C	2.540398	-2.708009	1.433603
C	-1.873466	-2.681961	3.084331
H	-1.601511	-0.588464	-2.187729
H	-2.797171	-0.029460	-1.034062
H	-2.557319	-2.449887	-0.952929
H	-0.821334	-2.337439	-0.684703
H	0.349637	1.474004	-3.906430
H	-0.824807	1.805889	-2.633845
H	0.602646	2.823444	-2.823696
H	3.141094	0.412797	-1.614893
H	2.617136	0.220081	-3.287664
H	2.858020	1.824040	-2.632187
H	2.078806	-1.802554	-1.790809
H	0.552003	-0.002220	1.791442
H	-0.368549	2.617916	1.796987
H	0.837523	2.135172	0.593957
H	-0.774954	-3.329520	1.354406
H	-2.499825	-3.686416	1.286987
H	3.219899	-3.501847	-0.441895
H	1.689272	-1.696331	3.123953
H	3.032796	-3.465155	2.029662
H	-1.123567	-1.966380	3.424728
H	-1.710770	-3.615518	3.622569
H	-2.858975	-2.305853	3.361129

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	1.792480
O2	C16	1.413350
O2	C9	1.405234
O3	C10	1.224652
N4	C6	1.459349
N4	C10	1.347531
N4	C5	1.431550
C5	C7	1.342170
C5	C8	1.482405
C6	H21	1.091531
C6	H22	1.087983
C6	C9	1.513980
C7	C11	1.496217
C7	C12	1.497437
C8	C14	1.396536
C8	C13	1.396878
C9	H24	1.096878
C9	H23	1.098446
C10	C15	1.518640
C11	H27	1.091246
C11	H25	1.092794
C11	H26	1.086999
C12	H28	1.087271
C12	H29	1.092364
C12	H30	1.091870
C13	H31	1.082341
C13	C17	1.386756
C14	H32	1.082445
C14	C18	1.386902
C15	H33	1.088066
C15	H34	1.084594
C16	C20	1.509669
C16	H35	1.098423
C16	H36	1.098064
C17	H37	1.082224
C17	C19	1.388213
C18	C19	1.388354
C18	H38	1.082332
C19	H39	1.082133
C20	H41	1.089816
C20	H42	1.090551
C20	H40	1.090997

Solvation input


CPCM Dielectric	-0.04016888Eh
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	-1288.44076435	Eh
Nuclear Repulsion	1807.64720679	Eh
Electronic Energy	-3096.08797114	Eh
One Electron Energy	-5354.13037751	Eh
Two Electron Energy	2258.04240636	Eh
Potential Energy	-2572.42601148	Eh
Kinetic Energy	1283.98524713	Eh
Virial Ratio	2.00347007
Dispersion correction	-0.025252580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.89254	-1.53827	2.35427
y	-21.92982	19.70462	-2.22519
z	-1.86420	0.67411	-1.19009
μ [Debye]			8.77212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44076435	Eh
Final Single Point Energy	-1288.46601693
CPCM Dielectric	-0.04016888	Eh
Nuclear Repulsion	1807.64720679	Eh
Dispersion correction	-0.025252580	Eh

Report data

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