pethoxamid_CONF37_gas

Title:	pethoxamid_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367139
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_CONF37_gas
Cl	-0.525400	3.727429	-0.058858
O	-1.650712	-1.861775	1.369087
O	-2.384574	1.190846	0.440180
N	-0.662401	0.091786	-0.545533
C	0.691027	0.083821	-0.985903
C	-1.509618	-1.029250	-0.925927
C	1.063101	0.864603	-2.014598
C	1.587190	-0.842987	-0.257347
C	-1.418771	-2.212239	0.038194
C	-1.203603	1.106401	0.186564
C	0.089348	1.653672	-2.835407
C	2.490766	1.057693	-2.430844
C	1.517193	-0.954337	1.132049
C	2.476872	-1.672769	-0.940368
C	-0.243150	2.154606	0.734585
C	-3.011202	-1.753165	1.722846
C	2.341431	-1.830905	1.817094
C	3.298878	-2.554567	-0.256600
C	3.239969	-2.631150	1.126565
C	-3.102629	-1.231347	3.138094
H	-1.211351	-1.365446	-1.921503
H	-2.534608	-0.667932	-1.004649
H	-2.119465	-2.986582	-0.309902
H	-0.419639	-2.648941	-0.004561
H	0.231865	2.725327	-2.690116
H	0.268216	1.455049	-3.895089
H	-0.951522	1.426570	-2.621306
H	2.694311	0.579758	-3.392485
H	2.682144	2.123782	-2.572584
H	3.210519	0.682088	-1.708126
H	0.793566	-0.373641	1.688273
H	2.507411	-1.645741	-2.021924
H	-0.472540	2.283656	1.791074
H	0.809432	1.913115	0.623846
H	-3.497782	-2.736797	1.647636
H	-3.547852	-1.072918	1.052530
H	2.270587	-1.898497	2.894491
H	3.976616	-3.193052	-0.808018
H	3.878000	-3.321688	1.662021
H	-2.689291	-0.225431	3.205674
H	-2.567823	-1.876806	3.835147
H	-4.145063	-1.184856	3.452882

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	1.784093
O2	C9	1.395671
O2	C16	1.409920
O3	C10	1.210845
N4	C10	1.363198
N4	C6	1.455747
N4	C5	1.423291
C5	C7	1.343977
C5	C8	1.480836
C6	H22	1.089657
C6	C9	1.528805
C6	H21	1.092320
C7	C11	1.498183
C7	C12	1.499591
C8	C14	1.395202
C8	C13	1.395607
C9	H24	1.091238
C9	H23	1.100795
C10	C15	1.523657
C11	H25	1.090809
C11	H26	1.092873
C11	H27	1.086658
C12	H30	1.086943
C12	H29	1.092365
C12	H28	1.092980
C13	H31	1.081771
C13	C17	1.384567
C14	H32	1.082325
C14	C18	1.385929
C15	H33	1.088780
C15	H34	1.085592
C16	H36	1.095469
C16	H35	1.099977
C16	C20	1.511152
C17	C19	1.387297
C17	H37	1.081837
C18	C19	1.386535
C18	H38	1.082152
C19	H39	1.081961
C20	H42	1.089918
C20	H41	1.090192
C20	H40	1.089625

Total SCF energy

	Value	Units
Total Energy	-1288.42404292	Eh
Nuclear Repulsion	1802.34442133	Eh
Electronic Energy	-3090.76846425	Eh
One Electron Energy	-5342.98834600	Eh
Two Electron Energy	2252.21988175	Eh
Potential Energy	-2572.45296022	Eh
Kinetic Energy	1284.02891730	Eh
Virial Ratio	2.00342292
Dispersion correction	-0.024697123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56342	1.61526	1.05183
y	-15.82042	14.77736	-1.04307
z	-1.52039	0.87137	-0.64903
μ [Debye]			4.11078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42404292	Eh
Final Single Point Energy	-1288.44874005
Nuclear Repulsion	1802.34442133	Eh
Dispersion correction	-0.024697123	Eh

Report data

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