pethoxamid_CONF50_gas

Title:	pethoxamid_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265090
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF50_gas
Cl	0.655037	3.937096	-0.132151
O	-1.755063	-2.092391	0.447529
O	-1.594235	2.201457	1.585646
N	-0.861908	0.790580	-0.022273
C	0.206858	0.303470	-0.833157
C	-2.178485	0.175838	-0.127031
C	0.438612	0.880167	-2.025663
C	0.976152	-0.824653	-0.259948
C	-2.437015	-0.944367	0.860339
C	-0.703927	1.815339	0.859550
C	-0.483752	1.895610	-2.628235
C	1.633095	0.584880	-2.883731
C	1.456831	-1.861039	-1.060764
C	1.208628	-0.909745	1.113981
C	0.661689	2.488957	0.912556
C	-1.789293	-3.132274	1.387842
C	2.195671	-2.902511	-0.523282
C	1.944406	-1.949990	1.656112
C	2.454775	-2.946824	0.837967
C	-1.141332	-4.360571	0.791378
H	-2.293722	-0.203326	-1.143703
H	-2.928883	0.952426	0.021087
H	-2.132716	-0.625422	1.867083
H	-3.521990	-1.128021	0.903596
H	-0.855135	1.516650	-3.584669
H	-1.340692	2.141206	-2.007953
H	0.046873	2.823324	-2.844270
H	1.369680	-0.038158	-3.742278
H	2.020503	1.520615	-3.291443
H	2.441957	0.094892	-2.347715
H	1.222774	-1.873886	-2.116057
H	0.802737	-0.165273	1.786444
H	0.829549	2.827738	1.932192
H	1.490907	1.862766	0.595408
H	-2.826701	-3.358318	1.678704
H	-1.261937	-2.837115	2.306949
H	2.553882	-3.692551	-1.170402
H	2.116726	-1.982080	2.724022
H	3.030097	-3.760118	1.260028
H	-0.107132	-4.159001	0.515955
H	-1.675947	-4.694494	-0.097863
H	-1.148177	-5.176153	1.514662

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	1.785655
O2	C16	1.402397
O2	C9	1.397652
O3	C10	1.212003
N4	C6	1.456797
N4	C5	1.427260
N4	C10	1.361140
C5	C8	1.480893
C5	C7	1.344753
C6	C9	1.515453
C6	H21	1.091177
C6	H22	1.090011
C7	C12	1.500088
C7	C11	1.498323
C8	C14	1.396054
C8	C13	1.395154
C9	H24	1.101259
C9	H23	1.099026
C10	C15	1.523640
C11	H25	1.093756
C11	H27	1.090361
C11	H26	1.086008
C12	H28	1.093008
C12	H29	1.091748
C12	H30	1.087041
C13	C17	1.385437
C13	H31	1.081014
C14	C18	1.384697
C14	H32	1.082216
C15	H33	1.087477
C15	H34	1.086416
C16	C20	1.511402
C16	H35	1.100869
C16	H36	1.099991
C17	C19	1.386397
C17	H37	1.082240
C18	C19	1.386909
C18	H38	1.082199
C19	H39	1.081933
C20	H42	1.090120
C20	H41	1.089985
C20	H40	1.089063

Total SCF energy

	Value	Units
Total Energy	-1288.42366937	Eh
Nuclear Repulsion	1814.74098205	Eh
Electronic Energy	-3103.16465142	Eh
One Electron Energy	-5367.66352598	Eh
Two Electron Energy	2264.49887456	Eh
Potential Energy	-2572.46091161	Eh
Kinetic Energy	1284.03724224	Eh
Virial Ratio	2.00341612
Dispersion correction	-0.025552986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53830	4.09473	0.55643
y	-23.47006	22.15652	-1.31354
z	-4.65425	4.06013	-0.59412
μ [Debye]			3.92787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42366937	Eh
Nuclear Repulsion	1814.74098205	Eh
Dispersion correction	-0.025552986	Eh

Report data

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