pethoxamid_CONF541_gas

Title:	pethoxamid_CONF541_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367119
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_CONF541_gas
Cl	-0.648077	2.809066	1.667435
O	-1.789222	-1.321091	1.056449
O	-2.605105	1.572010	-0.382602
N	-0.836035	0.303919	-1.023062
C	0.541947	0.195681	-1.354870
C	-1.679038	-0.858953	-1.262817
C	1.031825	0.831160	-2.431686
C	1.345226	-0.657947	-0.449239
C	-1.573233	-1.923339	-0.180353
C	-1.413098	1.435177	-0.514835
C	0.167740	1.626187	-3.364201
C	2.491635	0.871833	-2.771424
C	1.266053	-0.477049	0.931510
C	2.151459	-1.681906	-0.943433
C	-0.476684	2.561228	-0.092237
C	-1.589255	-2.172650	2.152617
C	1.994690	-1.284086	1.789192
C	2.874002	-2.495528	-0.084183
C	2.798671	-2.297625	1.286242
C	-1.733583	-1.367365	3.424525
H	-1.408862	-1.301619	-2.224287
H	-2.708130	-0.512127	-1.335835
H	-2.324597	-2.699867	-0.394351
H	-0.593082	-2.418099	-0.215264
H	0.304889	2.699460	-3.202701
H	0.459192	1.436606	-4.399344
H	-0.892961	1.407020	-3.268512
H	3.132649	0.507103	-1.972989
H	2.702034	0.284756	-3.668839
H	2.789158	1.897960	-3.000188
H	0.632005	0.297064	1.342683
H	2.194373	-1.856602	-2.011270
H	0.575025	2.386213	-0.293544
H	-0.787976	3.481463	-0.583863
H	-0.590270	-2.630522	2.106969
H	-2.317013	-2.997836	2.142993
H	1.928383	-1.123356	2.857465
H	3.487685	-3.291243	-0.485684
H	3.359036	-2.932797	1.959634
H	-1.000789	-0.560900	3.462400
H	-1.582694	-2.005415	4.295065
H	-2.724578	-0.920982	3.497850

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	1.785286
O2	C9	1.392492
O2	C16	1.402399
O3	C10	1.207100
N4	C10	1.367860
N4	C6	1.456162
N4	C5	1.421494
C5	C7	1.342887
C5	C8	1.481251
C6	H22	1.088416
C6	C9	1.521789
C6	H21	1.092416
C7	C11	1.499432
C7	C12	1.499374
C8	C13	1.394798
C8	C14	1.393819
C9	H24	1.098500
C9	H23	1.101517
C10	C15	1.524287
C11	H25	1.093987
C11	H26	1.091974
C11	H27	1.087326
C12	H28	1.086934
C12	H29	1.092832
C12	H30	1.092607
C13	C17	1.384861
C13	H31	1.081818
C14	H32	1.082883
C14	C18	1.386492
C15	H34	1.088775
C15	H33	1.085010
C16	H35	1.099864
C16	C20	1.512304
C16	H36	1.100298
C17	C19	1.388022
C17	H37	1.082330
C18	H38	1.082115
C18	C19	1.386689
C19	H39	1.082086
C20	H42	1.089360
C20	H41	1.089823
C20	H40	1.090324

Total SCF energy

	Value	Units
Total Energy	-1288.42213021	Eh
Nuclear Repulsion	1826.23412613	Eh
Electronic Energy	-3114.65625634	Eh
One Electron Energy	-5390.80129395	Eh
Two Electron Energy	2276.14503762	Eh
Potential Energy	-2572.45838915	Eh
Kinetic Energy	1284.03625894	Eh
Virial Ratio	2.00341569
Dispersion correction	-0.025658653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26822	-3.79540	1.47282
y	-14.24137	13.21702	-1.02435
z	-7.53425	6.49709	-1.03716
μ [Debye]			5.26722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42213021	Eh
Final Single Point Energy	-1288.44778886
Nuclear Repulsion	1826.23412613	Eh
Dispersion correction	-0.025658653	Eh

Report data

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