pethoxamid_CONF89_octanol

Title:	pethoxamid_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367042
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_CONF89_octanol
Cl	0.750734	3.541377	-2.521661
O	-2.869706	-1.200229	0.508846
O	-1.212738	1.398443	-2.676182
N	-0.592674	0.283482	-0.814565
C	0.043704	0.257244	0.459509
C	-1.201360	-0.953647	-1.290236
C	-0.425519	0.974360	1.494030
C	1.238802	-0.618283	0.508238
C	-2.655510	-1.126473	-0.879048
C	-0.610820	1.374211	-1.617562
C	-1.695730	1.764948	1.447351
C	0.289698	1.085711	2.805575
C	1.410080	-1.560776	1.522145
C	2.196964	-0.550197	-0.505413
C	0.180199	2.582096	-1.131577
C	-2.459575	-2.414089	1.102146
C	2.521534	-2.391107	1.540879
C	3.310539	-1.375652	-0.484467
C	3.478718	-2.297850	0.540516
C	-2.798777	-2.382100	2.574327
H	-0.593832	-1.785882	-0.930320
H	-1.149447	-0.987084	-2.378275
H	-3.241164	-0.279273	-1.242234
H	-3.041100	-2.024154	-1.383555
H	-2.319305	1.505263	2.306175
H	-1.487109	2.833735	1.540058
H	-2.289114	1.613636	0.549414
H	-0.249533	0.548029	3.589374
H	1.311346	0.715271	2.785241
H	0.319476	2.132463	3.117914
H	0.660353	-1.657545	2.297833
H	2.077850	0.157410	-1.317705
H	-0.455715	3.229948	-0.529255
H	1.050708	2.313193	-0.539978
H	-1.381165	-2.576820	0.979331
H	-2.964391	-3.261303	0.616895
H	2.633467	-3.118476	2.334843
H	4.048364	-1.299822	-1.273024
H	4.345170	-2.946463	0.553126
H	-3.869223	-2.247525	2.737395
H	-2.269462	-1.581889	3.093589
H	-2.507062	-3.324521	3.038463

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	1.782712
O2	C9	1.406261
O2	C16	1.411973
O3	C10	1.218018
N4	C6	1.458509
N4	C10	1.354556
N4	C5	1.424405
C5	C7	1.343376
C5	C8	1.482289
C6	C9	1.521018
C6	H22	1.089790
C6	H21	1.091442
C7	C12	1.498027
C7	C11	1.496878
C8	C14	1.396495
C8	C13	1.394861
C9	H23	1.092082
C9	H24	1.099563
C10	C15	1.523443
C11	H26	1.092897
C11	H27	1.086872
C11	H25	1.092639
C12	H30	1.092764
C12	H28	1.092800
C12	H29	1.086924
C13	C17	1.387491
C13	H31	1.083119
C14	H32	1.083842
C14	C18	1.386313
C15	H33	1.089445
C15	H34	1.086317
C16	C20	1.511092
C16	H35	1.097512
C16	H36	1.099127
C17	H37	1.082577
C17	C19	1.387669
C18	H38	1.082570
C18	C19	1.389001
C19	H39	1.082403
C20	H42	1.090265
C20	H40	1.091126
C20	H41	1.090938

Solvation input


CPCM Dielectric	-0.03008505Eh
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	-1288.45186435	Eh
Nuclear Repulsion	1789.33412473	Eh
Electronic Energy	-3077.78598908	Eh
One Electron Energy	-5316.65113088	Eh
Two Electron Energy	2238.86514180	Eh
Potential Energy	-2572.41930204	Eh
Kinetic Energy	1283.96743768	Eh
Virial Ratio	2.00349263
Dispersion correction	-0.024914145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13429	10.75785	0.62355
y	-17.93443	16.33920	-1.59523
z	23.25329	-20.74286	2.51043
μ [Debye]			7.72467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45186435	Eh
Final Single Point Energy	-1288.4767785
CPCM Dielectric	-0.03008505	Eh
Nuclear Repulsion	1789.33412473	Eh
Dispersion correction	-0.024914145	Eh

Report data

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