pethoxamid_CONF442_gas

Title:	pethoxamid_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367129
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_CONF442_gas
Cl	0.730890	3.158639	1.661669
O	-2.611724	-1.897613	1.257648
O	-2.121176	2.377623	0.423105
N	-0.780001	0.810515	-0.490264
C	0.397920	0.413991	-1.176690
C	-1.805966	-0.213148	-0.300327
C	0.715179	0.915953	-2.379410
C	1.170073	-0.655455	-0.496953
C	-1.902007	-0.694924	1.151554
C	-1.040981	2.065103	-0.025419
C	-0.157747	1.887425	-3.115311
C	2.000610	0.591131	-3.079707
C	1.355282	-1.891881	-1.110309
C	1.671729	-0.463944	0.789593
C	0.098452	3.072400	-0.010301
C	-1.850817	-3.044088	0.965875
C	2.032719	-2.912888	-0.460157
C	2.356215	-1.480143	1.436380
C	2.536277	-2.708528	0.815308
C	-2.670892	-4.271259	1.293976
H	-1.549876	-1.044938	-0.956336
H	-2.770716	0.171828	-0.633791
H	-0.890369	-0.794586	1.566160
H	-2.430742	0.048353	1.748702
H	-0.201314	1.620358	-4.173323
H	-1.178399	1.924375	-2.740642
H	0.252925	2.900962	-3.076833
H	2.496941	1.512366	-3.395185
H	2.698263	0.028932	-2.464423
H	1.813249	0.016789	-3.990308
H	0.952796	-2.057201	-2.102373
H	1.528807	0.487575	1.287070
H	0.936609	2.836695	-0.656955
H	-0.298505	4.053028	-0.261389
H	-0.917547	-3.044656	1.547570
H	-1.549382	-3.074115	-0.090870
H	2.159772	-3.870398	-0.947897
H	2.748072	-1.312482	2.430953
H	3.064484	-3.503158	1.325472
H	-3.588508	-4.302162	0.706629
H	-2.942639	-4.291246	2.349058
H	-2.100029	-5.173654	1.074737

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	1.789664
O2	C9	1.400505
O2	C16	1.406597
O3	C10	1.210646
N4	C6	1.461700
N4	C10	1.363152
N4	C5	1.419827
C5	C7	1.341326
C5	C8	1.483906
C6	C9	1.532740
C6	H22	1.090939
C6	H21	1.089864
C7	C12	1.499419
C7	C11	1.499102
C8	C14	1.394108
C8	C13	1.392572
C9	H24	1.090233
C9	H23	1.097835
C10	C15	1.520915
C11	H25	1.092068
C11	H26	1.087875
C11	H27	1.094253
C12	H30	1.092780
C12	H28	1.092952
C12	H29	1.086905
C13	C17	1.387110
C13	H31	1.083290
C14	C18	1.385466
C14	H32	1.083189
C15	H33	1.084539
C15	H34	1.087314
C16	H36	1.099306
C16	H35	1.099710
C16	C20	1.511993
C17	H37	1.082062
C17	C19	1.386414
C18	H38	1.082052
C18	C19	1.388194
C19	H39	1.081992
C20	H41	1.089699
C20	H40	1.089931
C20	H42	1.090077

Total SCF energy

	Value	Units
Total Energy	-1288.42266936	Eh
Nuclear Repulsion	1783.28811093	Eh
Electronic Energy	-3071.71078030	Eh
One Electron Energy	-5304.31133141	Eh
Two Electron Energy	2232.60055111	Eh
Potential Energy	-2572.44358762	Eh
Kinetic Energy	1284.02091826	Eh
Virial Ratio	2.00342810
Dispersion correction	-0.024504953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47768	3.86879	1.39111
y	-20.13272	19.27924	-0.85349
z	-12.88232	11.42791	-1.45441
μ [Debye]			5.55657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42266936	Eh
Final Single Point Energy	-1288.44717432
Nuclear Repulsion	1783.28811093	Eh
Dispersion correction	-0.024504953	Eh

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