pethoxamid_CONF108_gas

Title:	pethoxamid_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367167
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_CONF108_gas
Cl	0.960324	3.500295	1.210068
O	-2.069513	-2.018887	-0.235081
O	-1.795947	1.933898	1.626814
N	-0.549564	0.389563	0.545001
C	0.257715	-0.001391	-0.555348
C	-1.039301	-0.662804	1.424935
C	-0.131361	0.198148	-1.823004
C	1.515276	-0.682949	-0.173829
C	-2.322925	-1.312383	0.949590
C	-0.951029	1.668905	0.800714
C	-1.477748	0.739675	-2.194571
C	0.758534	-0.069071	-3.000339
C	2.396298	-0.095222	0.732543
C	1.809310	-1.950995	-0.670112
C	-0.231371	2.797356	0.075766
C	-3.140095	-2.802546	-0.693493
C	3.562570	-0.746527	1.101107
C	2.975358	-2.603191	-0.300470
C	3.857291	-2.000554	0.584216
C	-4.276223	-2.004783	-1.312275
H	-1.205249	-0.242595	2.415614
H	-0.259336	-1.420798	1.515343
H	-2.675550	-1.991884	1.741640
H	-3.096277	-0.544153	0.821987
H	-1.407405	1.764950	-2.570249
H	-1.896733	0.146555	-3.010683
H	-2.196865	0.726298	-1.379486
H	1.791628	-0.266994	-2.726248
H	0.393196	-0.920873	-3.579769
H	0.749303	0.789561	-3.676737
H	2.172725	0.881882	1.143221
H	1.102452	-2.432812	-1.333716
H	0.311542	2.502187	-0.814947
H	-0.951083	3.574792	-0.169076
H	-3.531246	-3.433370	0.118401
H	-2.719630	-3.477777	-1.441972
H	4.243239	-0.273374	1.796545
H	3.188059	-3.589029	-0.692943
H	4.766615	-2.508812	0.876882
H	-3.916167	-1.384401	-2.133444
H	-4.774321	-1.355811	-0.591299
H	-5.030993	-2.683024	-1.712144

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	1.789106
O2	C9	1.402430
O2	C16	1.403713
O3	C10	1.211012
N4	C6	1.456572
N4	C10	1.365020
N4	C5	1.419617
C5	C7	1.340950
C5	C8	1.480384
C6	H22	1.091363
C6	H21	1.088834
C6	C9	1.515123
C7	C12	1.499812
C7	C11	1.498023
C8	C14	1.393088
C8	C13	1.393963
C9	H23	1.101549
C9	H24	1.097512
C10	C15	1.522123
C11	H25	1.094199
C11	H27	1.087047
C11	H26	1.092419
C12	H28	1.087006
C12	H30	1.093091
C12	H29	1.093059
C13	H31	1.083224
C13	C17	1.385723
C14	C18	1.386241
C14	H32	1.082666
C15	H33	1.084089
C15	H34	1.087354
C16	H36	1.092222
C16	C20	1.519903
C16	H35	1.100050
C17	H37	1.082043
C17	C19	1.388028
C18	H38	1.082198
C18	C19	1.386956
C19	H39	1.082058
C20	H41	1.090446
C20	H40	1.090336
C20	H42	1.090680

Total SCF energy

	Value	Units
Total Energy	-1288.42465821	Eh
Nuclear Repulsion	1789.30846416	Eh
Electronic Energy	-3077.73312238	Eh
One Electron Energy	-5316.81155458	Eh
Two Electron Energy	2239.07843220	Eh
Potential Energy	-2572.45230485	Eh
Kinetic Energy	1284.02764663	Eh
Virial Ratio	2.00342439
Dispersion correction	-0.024282175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.85968	14.75510	-0.10457
y	-19.67418	18.44801	-1.22618
z	-15.82682	14.60767	-1.21915
μ [Debye]			4.40308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42465821	Eh
Final Single Point Energy	-1288.44894039
Nuclear Repulsion	1789.30846416	Eh
Dispersion correction	-0.024282175	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License