pethoxamid_CONF92_gas

Title:	pethoxamid_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367110
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_CONF92_gas
Cl	1.173843	3.489921	1.186130
O	-2.822747	-1.245662	-0.475139
O	-1.712057	2.214946	1.519768
N	-0.653955	0.539032	0.441509
C	0.168312	0.054186	-0.610314
C	-1.312117	-0.445752	1.290240
C	-0.119605	0.296194	-1.899532
C	1.334743	-0.734376	-0.148950
C	-2.729209	-0.786516	0.846898
C	-0.892796	1.855665	0.703671
C	-1.362580	1.003646	-2.345985
C	0.807109	-0.055850	-3.026095
C	2.148639	-0.251447	0.876170
C	1.619448	-1.987355	-0.689239
C	-0.027566	2.893059	0.003504
C	-2.340606	-2.544791	-0.715348
C	3.236240	-0.986102	1.319048
C	2.706187	-2.724583	-0.244286
C	3.521351	-2.223617	0.759017
C	-3.289283	-3.636636	-0.249227
H	-1.357622	-0.068592	2.312542
H	-0.679892	-1.335005	1.313866
H	-3.142876	-1.506898	1.567173
H	-3.348720	0.108785	0.907989
H	-1.804418	0.471076	-3.190749
H	-2.125684	1.079009	-1.577969
H	-1.131491	2.009819	-2.708790
H	1.802846	-0.344699	-2.700076
H	0.397987	-0.870207	-3.629354
H	0.909659	0.799420	-3.698577
H	1.939394	0.713880	1.320086
H	0.974651	-2.393070	-1.458817
H	0.523852	2.532349	-0.857139
H	-0.652467	3.735091	-0.284540
H	-1.348031	-2.700300	-0.271798
H	-2.205750	-2.616316	-1.797005
H	3.864106	-0.589281	2.105916
H	2.910990	-3.694716	-0.677797
H	4.369440	-2.796972	1.109330
H	-4.270300	-3.526332	-0.710769
H	-3.423430	-3.636051	0.833046
H	-2.894584	-4.615806	-0.523563

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	1.788360
O2	C9	1.402621
O2	C16	1.406377
O3	C10	1.210903
N4	C10	1.363560
N4	C6	1.457162
N4	C5	1.420398
C5	C7	1.342962
C5	C8	1.481637
C6	C9	1.523424
C6	H21	1.090606
C6	H22	1.091347
C7	C12	1.500626
C7	C11	1.498264
C8	C14	1.393889
C8	C13	1.395177
C9	H24	1.090454
C9	H23	1.099485
C10	C15	1.521527
C11	H27	1.094264
C11	H26	1.085291
C11	H25	1.092006
C12	H28	1.086837
C12	H30	1.092811
C12	H29	1.092922
C13	H31	1.082913
C13	C17	1.385184
C14	C18	1.386539
C14	H32	1.082875
C15	H34	1.087423
C15	H33	1.083919
C16	H35	1.098237
C16	H36	1.092375
C16	C20	1.519665
C17	H37	1.082055
C17	C19	1.387936
C18	H38	1.082143
C18	C19	1.386390
C19	H39	1.081994
C20	H41	1.090555
C20	H40	1.089763
C20	H42	1.090789

Total SCF energy

	Value	Units
Total Energy	-1288.42326701	Eh
Nuclear Repulsion	1798.83183352	Eh
Electronic Energy	-3087.25510053	Eh
One Electron Energy	-5335.60888354	Eh
Two Electron Energy	2248.35378301	Eh
Potential Energy	-2572.44979468	Eh
Kinetic Energy	1284.02652767	Eh
Virial Ratio	2.00342418
Dispersion correction	-0.025056710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.07516	11.54166	0.46650
y	-22.98223	21.53740	-1.44483
z	-13.58239	12.50138	-1.08101
μ [Debye]			4.73739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42326701	Eh
Final Single Point Energy	-1288.44832372
Nuclear Repulsion	1798.83183352	Eh
Dispersion correction	-0.025056710	Eh

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