pethoxamid_CONF318_gas

Title:	pethoxamid_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265138
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF318_gas
Cl	-0.297219	4.101594	-0.195285
O	-2.977407	-2.184701	-0.123666
O	-1.618149	1.803638	1.409688
N	-0.301428	0.347433	0.292830
C	0.761304	0.067991	-0.609072
C	-1.151037	-0.777061	0.664090
C	0.761729	0.543558	-1.864868
C	1.818473	-0.799913	-0.038794
C	-2.269824	-0.999761	-0.353723
C	-0.609875	1.584810	0.779625
C	-0.371062	1.326816	-2.454790
C	1.925266	0.381265	-2.797394
C	2.364887	-0.508828	1.210779
C	2.251859	-1.947217	-0.700273
C	0.429376	2.682681	0.596923
C	-3.928199	-2.121782	0.911607
C	3.344202	-1.317383	1.763279
C	3.226134	-2.762793	-0.145733
C	3.779402	-2.447489	1.085791
C	-4.712571	-3.415437	0.925126
H	-1.555659	-0.597193	1.659292
H	-0.527979	-1.672109	0.716734
H	-2.936116	-0.125858	-0.361950
H	-1.830875	-1.089188	-1.350882
H	-1.277021	1.322203	-1.855162
H	-0.086530	2.369140	-2.610524
H	-0.617992	0.922620	-3.439251
H	2.829201	0.026164	-2.309626
H	1.682875	-0.311533	-3.607018
H	2.152089	1.338520	-3.272107
H	2.022766	0.360418	1.758915
H	1.805468	-2.213296	-1.649832
H	0.745721	2.996525	1.591762
H	1.304818	2.388819	0.026772
H	-4.606181	-1.269997	0.759251
H	-3.452077	-1.969981	1.889736
H	3.765071	-1.067676	2.728345
H	3.543551	-3.653359	-0.671842
H	4.538413	-3.083643	1.521121
H	-5.232915	-3.569923	-0.019694
H	-5.456027	-3.395107	1.721684
H	-4.058700	-4.270103	1.097319

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	1.780126
O2	C16	1.407037
O2	C9	1.399172
O3	C10	1.208918
N4	C6	1.457449
N4	C5	1.421589
N4	C10	1.364995
C5	C8	1.481918
C5	C7	1.342828
C6	C9	1.528798
C6	H22	1.091826
C6	H21	1.089265
C7	C12	1.499921
C7	C11	1.498238
C8	C13	1.394536
C8	C14	1.393443
C9	H23	1.098963
C9	H24	1.093160
C10	C15	1.522742
C11	H27	1.092480
C11	H26	1.091628
C11	H25	1.086433
C12	H29	1.092801
C12	H30	1.092309
C12	H28	1.086790
C13	C17	1.384946
C13	H31	1.083092
C14	C18	1.386323
C14	H32	1.082463
C15	H33	1.090081
C15	H34	1.085277
C16	C20	1.512933
C16	H35	1.099277
C16	H36	1.098395
C17	C19	1.387634
C17	H37	1.082052
C18	C19	1.386425
C18	H38	1.081967
C19	H39	1.081805
C20	H42	1.089794
C20	H41	1.089791
C20	H40	1.089637

Total SCF energy

	Value	Units
Total Energy	-1288.42415600	Eh
Nuclear Repulsion	1738.29191551	Eh
Electronic Energy	-3026.71607151	Eh
One Electron Energy	-5214.35413560	Eh
Two Electron Energy	2187.63806409	Eh
Potential Energy	-2572.44982376	Eh
Kinetic Energy	1284.02566776	Eh
Virial Ratio	2.00342555
Dispersion correction	-0.022411394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.20501	7.42308	1.21807
y	-21.13072	20.21921	-0.91151
z	-5.02301	4.59908	-0.42393
μ [Debye]			4.01432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.424156	Eh
Nuclear Repulsion	1738.29191551	Eh
Dispersion correction	-0.022411394	Eh

Report data

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