pethoxamid_CONF106_water

Title:	pethoxamid_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367038
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_CONF106_water
Cl	-0.812805	3.148601	1.538973
O	-1.513596	-1.600195	1.294143
O	-2.462236	1.232765	0.006864
N	-0.664993	0.168964	-0.862929
C	0.701168	0.182344	-1.279104
C	-1.418293	-1.060840	-1.094867
C	1.052217	0.812493	-2.410629
C	1.622376	-0.565342	-0.392516
C	-1.244084	-2.100588	0.006670
C	-1.277804	1.228506	-0.299065
C	0.057619	1.490435	-3.301358
C	2.469380	0.950981	-2.871295
C	2.504976	-1.516733	-0.904254
C	1.581886	-0.372124	0.990360
C	-0.440975	2.476116	-0.075841
C	-2.881252	-1.627855	1.663288
C	3.336532	-2.241796	-0.062428
C	2.415563	-1.092327	1.831016
C	3.296099	-2.031262	1.308875
C	-3.058282	-0.828401	2.932493
H	-1.077133	-1.497989	-2.034579
H	-2.468848	-0.808037	-1.230318
H	-1.882667	-2.959325	-0.236662
H	-0.216037	-2.465834	0.014919
H	0.287265	1.273893	-4.346505
H	-0.973657	1.198253	-3.115576
H	0.126644	2.576127	-3.191702
H	2.654515	0.320810	-3.744128
H	2.650336	1.979748	-3.190203
H	3.206007	0.699173	-2.112420
H	2.526080	-1.709005	-1.969458
H	0.900152	0.349547	1.422907
H	0.630979	2.317832	-0.121777
H	-0.712589	3.226459	-0.818646
H	-3.205514	-2.664823	1.817769
H	-3.515857	-1.213871	0.871993
H	4.008674	-2.980496	-0.479350
H	2.373903	-0.922682	2.899071
H	3.940812	-2.598483	1.967447
H	-2.794534	0.219598	2.783463
H	-2.445502	-1.224518	3.743225
H	-4.099032	-0.868659	3.253131

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	1.788328
O2	C16	1.416868
O2	C9	1.407344
O3	C10	1.223311
N4	C10	1.347631
N4	C6	1.460710
N4	C5	1.428207
C5	C7	1.341891
C5	C8	1.481113
C6	C9	1.524732
C6	H21	1.091122
C6	H22	1.089001
C7	C11	1.497407
C7	C12	1.496577
C8	C14	1.396896
C8	C13	1.394992
C9	H24	1.091033
C9	H23	1.097464
C10	C15	1.518763
C11	H27	1.093397
C11	H25	1.091769
C11	H26	1.087849
C12	H30	1.087160
C12	H29	1.092158
C12	H28	1.092350
C13	H31	1.082623
C13	C17	1.387758
C14	C18	1.385789
C14	H32	1.082898
C15	H34	1.090206
C15	H33	1.084550
C16	H36	1.095561
C16	H35	1.097412
C16	C20	1.510413
C17	H37	1.082255
C17	C19	1.387959
C18	C19	1.389091
C18	H38	1.082246
C19	H39	1.082179
C20	H42	1.089766
C20	H40	1.090906
C20	H41	1.090731

Solvation input


CPCM Dielectric	-0.03949181Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.43994702	Eh
Nuclear Repulsion	1805.28869531	Eh
Electronic Energy	-3093.72864233	Eh
One Electron Energy	-5349.96394665	Eh
Two Electron Energy	2256.23530432	Eh
Potential Energy	-2572.41876078	Eh
Kinetic Energy	1283.97881376	Eh
Virial Ratio	2.00347446
Dispersion correction	-0.024594363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75994	0.94579	1.70573
y	-13.11625	11.99746	-1.11878
z	-9.89903	7.39798	-2.50105
μ [Debye]			8.20353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43994702	Eh
Final Single Point Energy	-1288.46454138
CPCM Dielectric	-0.03949181	Eh
Nuclear Repulsion	1805.28869531	Eh
Dispersion correction	-0.024594363	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License