pethoxamid_CONF123_gas

Title:	pethoxamid_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367162
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_CONF123_gas
Cl	-0.629291	3.986041	-0.335313
O	-2.157316	-1.731327	0.096702
O	-1.212153	2.061234	1.998873
N	-0.242493	0.386004	0.834444
C	0.437063	-0.092036	-0.318808
C	-0.833800	-0.609210	1.719272
C	-0.022734	0.143341	-1.556261
C	1.647120	-0.888102	-0.012965
C	-2.228353	-1.032964	1.308541
C	-0.454282	1.702099	1.127260
C	-1.322819	0.829184	-1.838411
C	0.736716	-0.232411	-2.793940
C	1.818543	-2.165283	-0.542983
C	2.613143	-0.396919	0.864106
C	0.397255	2.725018	0.388957
C	-3.410807	-2.031769	-0.454115
C	2.944300	-2.914925	-0.238214
C	3.739706	-1.143220	1.168632
C	3.910709	-2.404282	0.615129
C	-3.209935	-2.760040	-1.763946
H	-0.871887	-0.206371	2.730353
H	-0.175616	-1.479937	1.737594
H	-2.652592	-1.663875	2.105299
H	-2.874233	-0.147756	1.227216
H	-1.880106	0.253192	-2.581218
H	-1.960155	0.948311	-0.966837
H	-1.162067	1.819074	-2.270166
H	0.236338	-1.048364	-3.322167
H	0.758794	0.613157	-3.485488
H	1.762703	-0.535621	-2.601994
H	1.047715	-2.578027	-1.181217
H	2.484136	0.580412	1.313084
H	1.028639	3.212695	1.132146
H	1.028621	2.310864	-0.390196
H	-3.990925	-1.111684	-0.619621
H	-4.001754	-2.653870	0.234832
H	3.058966	-3.906400	-0.656326
H	4.484663	-0.741556	1.842859
H	4.787748	-2.989843	0.857099
H	-2.667025	-3.693408	-1.616810
H	-2.648509	-2.147884	-2.470356
H	-4.172669	-2.997304	-2.215870

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	1.780040
O2	C16	1.401750
O2	C9	1.400468
O3	C10	1.209568
N4	C6	1.457057
N4	C10	1.364808
N4	C5	1.421376
C5	C7	1.340935
C5	C8	1.480371
C6	H22	1.091654
C6	H21	1.089043
C6	C9	1.514281
C7	C12	1.499934
C7	C11	1.496733
C8	C13	1.393376
C8	C14	1.394172
C9	H23	1.101295
C9	H24	1.098803
C10	C15	1.522028
C11	H27	1.091850
C11	H26	1.086292
C11	H25	1.092748
C12	H30	1.086936
C12	H29	1.092571
C12	H28	1.093243
C13	C17	1.386426
C13	H31	1.082532
C14	H32	1.083236
C14	C18	1.385224
C15	H33	1.090323
C15	H34	1.085000
C16	H36	1.100398
C16	C20	1.512080
C16	H35	1.100221
C17	H37	1.082122
C17	C19	1.386686
C18	H38	1.082071
C18	C19	1.387763
C19	H39	1.081956
C20	H41	1.090389
C20	H40	1.089760
C20	H42	1.089673

Total SCF energy

	Value	Units
Total Energy	-1288.42632461	Eh
Nuclear Repulsion	1788.07123852	Eh
Electronic Energy	-3076.49756313	Eh
One Electron Energy	-5314.25760132	Eh
Two Electron Energy	2237.76003819	Eh
Potential Energy	-2572.46682495	Eh
Kinetic Energy	1284.04050035	Eh
Virial Ratio	2.00341564
Dispersion correction	-0.024479006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.62036	7.16960	0.54924
y	-22.27388	20.86078	-1.41310
z	-9.63303	8.97424	-0.65879
μ [Debye]			4.20168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42632461	Eh
Final Single Point Energy	-1288.45080361
Nuclear Repulsion	1788.07123852	Eh
Dispersion correction	-0.024479006	Eh

Report data

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