pethoxamid_CONF634_gas

Title:	pethoxamid_CONF634_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367115
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_CONF634_gas
Cl	0.863442	3.649615	1.522317
O	-2.435623	-1.793638	0.419444
O	-1.562688	2.221059	0.891344
N	-0.760580	0.620026	-0.483163
C	0.345342	0.059877	-1.191461
C	-2.126714	0.230348	-0.826999
C	0.452614	0.245715	-2.518253
C	1.312714	-0.717431	-0.382387
C	-2.905023	-0.480516	0.264822
C	-0.616315	1.676046	0.377590
C	-0.449963	1.170744	-3.279535
C	1.439497	-0.480605	-3.382817
C	0.872387	-1.617867	0.586869
C	2.686082	-0.518026	-0.528926
C	0.818508	2.121315	0.635946
C	-3.096770	-2.499768	1.438511
C	1.781945	-2.318709	1.362421
C	3.595145	-1.216757	0.249133
C	3.145591	-2.123787	1.197182
C	-2.512169	-3.890562	1.543377
H	-2.074106	-0.421164	-1.698424
H	-2.695851	1.116874	-1.115980
H	-2.851641	0.078103	1.205205
H	-3.962704	-0.486352	-0.040906
H	-1.212366	0.617825	-3.835081
H	-0.956894	1.898153	-2.649052
H	0.129027	1.722405	-4.023084
H	1.920079	-1.318250	-2.884050
H	0.931979	-0.865600	-4.270685
H	2.220496	0.192551	-3.745601
H	-0.188501	-1.776863	0.719477
H	3.046780	0.212265	-1.242589
H	1.343984	1.369029	1.223781
H	1.366918	2.248331	-0.297066
H	-4.174051	-2.561852	1.225001
H	-2.999399	-1.974486	2.399413
H	1.421803	-3.021229	2.103000
H	4.655405	-1.040446	0.124062
H	3.852952	-2.666658	1.810169
H	-2.612333	-4.432886	0.603815
H	-3.030863	-4.456776	2.316602
H	-1.454355	-3.859865	1.805898

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	1.767307
O2	C9	1.403044
O2	C16	1.405074
O3	C10	1.206899
N4	C6	1.461641
N4	C10	1.369995
N4	C5	1.427766
C5	C7	1.344031
C5	C8	1.481424
C6	C9	1.517618
C6	H22	1.092408
C6	H21	1.089320
C7	C12	1.499650
C7	C11	1.499958
C8	C14	1.395484
C8	C13	1.394321
C9	H23	1.095091
C9	H24	1.100996
C10	C15	1.524378
C11	H27	1.091982
C11	H25	1.093439
C11	H26	1.087939
C12	H30	1.093028
C12	H28	1.086912
C12	H29	1.092751
C13	C17	1.385625
C13	H31	1.080901
C14	H32	1.082933
C14	C18	1.385639
C15	H33	1.089775
C15	H34	1.089678
C16	C20	1.512304
C16	H36	1.099425
C16	H35	1.099989
C17	C19	1.387382
C17	H37	1.082448
C18	H38	1.082072
C18	C19	1.386939
C19	H39	1.082045
C20	H42	1.090335
C20	H41	1.089733
C20	H40	1.089461

Total SCF energy

	Value	Units
Total Energy	-1288.42538236	Eh
Nuclear Repulsion	1767.50190526	Eh
Electronic Energy	-3055.92728762	Eh
One Electron Energy	-5273.14432812	Eh
Two Electron Energy	2217.21704050	Eh
Potential Energy	-2572.44463534	Eh
Kinetic Energy	1284.01925298	Eh
Virial Ratio	2.00343151
Dispersion correction	-0.022670736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.45737	8.70460	0.24723
y	-23.17326	21.73134	-1.44192
z	-11.94046	10.85884	-1.08162
μ [Debye]			4.62451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42538236	Eh
Final Single Point Energy	-1288.4480531
Nuclear Repulsion	1767.50190526	Eh
Dispersion correction	-0.022670736	Eh

Report data

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