pethoxamid_CONF427_gas

Title:	pethoxamid_CONF427_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367130
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_CONF427_gas
Cl	-0.935239	3.536171	-0.280962
O	-2.860812	-1.135574	0.317793
O	-1.181840	1.491332	2.135285
N	-0.202275	0.056734	0.676809
C	0.671025	-0.194909	-0.417165
C	-0.722720	-1.115273	1.365870
C	0.297982	0.057052	-1.682540
C	1.981111	-0.765405	-0.021797
C	-1.716314	-1.903750	0.538718
C	-0.464329	1.299947	1.182328
C	-1.077422	0.513609	-2.056304
C	1.236032	-0.045474	-2.848574
C	2.513192	-1.884563	-0.660765
C	2.690412	-0.218354	1.047868
C	0.248822	2.481309	0.534636
C	-3.800510	-1.755576	-0.519190
C	3.732169	-2.416974	-0.269872
C	3.910099	-0.745637	1.438026
C	4.438055	-1.845776	0.777930
C	-4.955759	-0.808654	-0.752891
H	-1.184568	-0.791292	2.296123
H	0.111296	-1.776205	1.620422
H	-1.254683	-2.211328	-0.412967
H	-1.954426	-2.829897	1.084692
H	-1.458121	-0.116704	-2.864825
H	-1.786841	0.478020	-1.235402
H	-1.056187	1.533848	-2.443458
H	1.124599	0.836635	-3.482917
H	2.282182	-0.123362	-2.563247
H	0.991381	-0.905753	-3.476727
H	1.956202	-2.354125	-1.461507
H	2.288143	0.631385	1.585187
H	0.700392	3.066273	1.334369
H	1.012573	2.216146	-0.189461
H	-4.163905	-2.691004	-0.067795
H	-3.339593	-2.030867	-1.480320
H	4.124599	-3.288287	-0.777591
H	4.448233	-0.298729	2.263478
H	5.387886	-2.262025	1.086256
H	-4.620561	0.108561	-1.236822
H	-5.439678	-0.538621	0.185082
H	-5.700938	-1.276929	-1.395784

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	1.783237
O2	C9	1.395986
O2	C16	1.402845
O3	C10	1.208130
N4	C10	1.367406
N4	C6	1.455771
N4	C5	1.422236
C5	C7	1.343063
C5	C8	1.482601
C6	H22	1.094171
C6	H21	1.087951
C6	C9	1.514300
C7	C12	1.500028
C7	C11	1.496623
C8	C14	1.395190
C8	C13	1.394240
C9	H24	1.101151
C9	H23	1.101550
C10	C15	1.524371
C11	H25	1.093587
C11	H27	1.091433
C11	H26	1.085551
C12	H29	1.087156
C12	H28	1.092211
C12	H30	1.092937
C13	C17	1.386421
C13	H31	1.082550
C14	H32	1.082861
C14	C18	1.384878
C15	H34	1.085331
C15	H33	1.088885
C16	H35	1.100381
C16	H36	1.100909
C16	C20	1.511912
C17	H37	1.082112
C17	C19	1.386518
C18	H38	1.081982
C18	C19	1.387361
C19	H39	1.081900
C20	H42	1.089901
C20	H40	1.089876
C20	H41	1.089444

Total SCF energy

	Value	Units
Total Energy	-1288.42513658	Eh
Nuclear Repulsion	1777.85013584	Eh
Electronic Energy	-3066.27527242	Eh
One Electron Energy	-5293.77996695	Eh
Two Electron Energy	2227.50469453	Eh
Potential Energy	-2572.45439821	Eh
Kinetic Energy	1284.02926163	Eh
Virial Ratio	2.00342350
Dispersion correction	-0.023739672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84714	6.93737	1.09023
y	-18.77645	17.28618	-1.49026
z	-10.42430	9.34106	-1.08323
μ [Debye]			5.44139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42513658	Eh
Final Single Point Energy	-1288.44887625
Nuclear Repulsion	1777.85013584	Eh
Dispersion correction	-0.023739672	Eh

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