pethoxamid_CONF203_octanol

Title:	pethoxamid_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367091
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_CONF203_octanol
Cl	-0.015139	3.794196	1.521660
O	-1.393766	-2.068218	0.617923
O	-2.158367	2.161640	0.354278
N	-0.805348	0.664479	-0.649001
C	0.460382	0.318002	-1.214037
C	-1.927340	-0.253948	-0.844465
C	0.837508	0.833714	-2.394498
C	1.255839	-0.647874	-0.420701
C	-2.335257	-1.052324	0.377539
C	-1.054567	1.856622	-0.063783
C	-0.039607	1.733093	-3.209173
C	2.184919	0.596837	-3.004966
C	1.768687	-1.804645	-1.005572
C	1.467090	-0.445638	0.944406
C	0.102138	2.839731	0.019366
C	-1.417433	-2.596035	1.925147
C	2.495757	-2.719742	-0.257074
C	2.199784	-1.354024	1.691936
C	2.719087	-2.495180	1.093642
C	-2.664380	-3.396946	2.248592
H	-1.661806	-0.932704	-1.655517
H	-2.792320	0.316791	-1.186364
H	-2.435994	-0.392011	1.247761
H	-3.331182	-1.470391	0.180153
H	-1.078189	1.756537	-2.886214
H	0.341431	2.757705	-3.197935
H	-0.022878	1.415549	-4.254428
H	2.110044	-0.067247	-3.869420
H	2.588994	1.541177	-3.377315
H	2.910541	0.170804	-2.316148
H	1.581575	-2.003161	-2.053615
H	1.056531	0.426394	1.438915
H	1.083319	2.377255	-0.000007
H	0.038131	3.534155	-0.818712
H	-1.293069	-1.791382	2.663108
H	-0.538397	-3.239378	2.004313
H	2.879230	-3.614985	-0.729844
H	2.361052	-1.173244	2.747136
H	3.284904	-3.208413	1.679333
H	-3.566067	-2.782499	2.254131
H	-2.567138	-3.837925	3.241984
H	-2.810068	-4.211103	1.536587

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	1.783717
O2	C9	1.405785
O2	C16	1.409959
O3	C10	1.219092
N4	C10	1.351220
N4	C6	1.463072
N4	C5	1.428770
C5	C7	1.342263
C5	C8	1.481570
C6	H21	1.090423
C6	H22	1.091251
C6	C9	1.515617
C7	C12	1.498098
C7	C11	1.497300
C8	C14	1.396081
C8	C13	1.393989
C9	H24	1.098002
C9	H23	1.097018
C10	C15	1.520323
C11	H25	1.087890
C11	H27	1.092553
C11	H26	1.093227
C12	H28	1.092655
C12	H30	1.087429
C12	H29	1.092565
C13	C17	1.387906
C13	H31	1.082965
C14	C18	1.385932
C14	H32	1.083299
C15	H34	1.090274
C15	H33	1.084885
C16	H36	1.092182
C16	H35	1.098872
C16	C20	1.516889
C17	H37	1.082600
C17	C19	1.387349
C18	C19	1.389197
C18	H38	1.082652
C19	H39	1.082536
C20	H41	1.091213
C20	H40	1.091153
C20	H42	1.091342

Solvation input


CPCM Dielectric	-0.03049593Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.44963882	Eh
Nuclear Repulsion	1785.74935423	Eh
Electronic Energy	-3074.19899305	Eh
One Electron Energy	-5310.34136900	Eh
Two Electron Energy	2236.14237594	Eh
Potential Energy	-2572.42318529	Eh
Kinetic Energy	1283.97354647	Eh
Virial Ratio	2.00348613
Dispersion correction	-0.024121202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92500	3.09931	1.17432
y	-20.42871	19.15695	-1.27176
z	-9.16385	7.57136	-1.59249
μ [Debye]			5.97859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44963882	Eh
Final Single Point Energy	-1288.47376003
CPCM Dielectric	-0.03049593	Eh
Nuclear Repulsion	1785.74935423	Eh
Dispersion correction	-0.024121202	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License