pethoxamid_CONF121_octanol

Title:	pethoxamid_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367104
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_CONF121_octanol
Cl	0.318505	4.190243	0.068957
O	-1.673048	-2.026544	1.253034
O	-1.792929	2.277623	1.376058
N	-0.859962	0.715684	0.040048
C	0.230530	0.270435	-0.771865
C	-2.135801	0.009816	-0.069975
C	0.431645	0.836002	-1.974004
C	1.046729	-0.824944	-0.200273
C	-2.483037	-0.889018	1.107220
C	-0.819667	1.847224	0.776837
C	-0.500706	1.847653	-2.564111
C	1.612150	0.537195	-2.847151
C	1.436951	-1.914937	-0.981174
C	1.425063	-0.813293	1.144330
C	0.498269	2.596759	0.866973
C	-1.880188	-3.026533	0.278028
C	2.218797	-2.931577	-0.451534
C	2.211110	-1.824605	1.673950
C	2.618148	-2.885675	0.876382
C	-1.177963	-4.291300	0.712259
H	-2.117251	-0.556695	-1.000990
H	-2.937895	0.742911	-0.176238
H	-2.403476	-0.327319	2.039700
H	-3.538292	-1.176748	0.995538
H	-0.002286	2.811740	-2.681600
H	-0.787962	1.527755	-3.569191
H	-1.412688	2.007812	-1.994490
H	2.435765	0.058521	-2.322262
H	1.332456	-0.101161	-3.688743
H	1.987235	1.467495	-3.279621
H	1.112683	-1.981114	-2.011708
H	1.110795	-0.007819	1.796302
H	0.714718	2.783614	1.917647
H	1.348964	2.097883	0.414997
H	-1.500382	-2.712913	-0.702770
H	-2.955317	-3.217583	0.153194
H	2.506054	-3.767027	-1.077293
H	2.502993	-1.784905	2.715658
H	3.228855	-3.677313	1.291255
H	-1.582588	-4.672356	1.650988
H	-0.106346	-4.131288	0.839248
H	-1.308900	-5.063978	-0.046058

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	1.791183
O2	C9	1.404033
O2	C16	1.411921
O3	C10	1.221289
N4	C5	1.430602
N4	C6	1.462231
N4	C10	1.350875
C5	C7	1.343671
C5	C8	1.480795
C6	H21	1.089985
C6	H22	1.091822
C6	C9	1.521270
C7	C12	1.498420
C7	C11	1.496978
C8	C13	1.396483
C8	C14	1.396864
C9	H24	1.099466
C9	H23	1.091492
C10	C15	1.518842
C11	H26	1.093177
C11	H25	1.091646
C11	H27	1.087120
C12	H29	1.092705
C12	H30	1.092326
C12	H28	1.087648
C13	C17	1.387573
C13	H31	1.082372
C14	C18	1.386044
C14	H32	1.082876
C15	H33	1.088890
C15	H34	1.084823
C16	H35	1.097531
C16	H36	1.099084
C16	C20	1.510401
C17	C19	1.387425
C17	H37	1.082621
C18	C19	1.388403
C18	H38	1.082556
C19	H39	1.082485
C20	H41	1.090914
C20	H42	1.090514
C20	H40	1.090934

Solvation input


CPCM Dielectric	-0.03025300Eh
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	-1288.44872433	Eh
Nuclear Repulsion	1804.88185427	Eh
Electronic Energy	-3093.33057860	Eh
One Electron Energy	-5348.27981021	Eh
Two Electron Energy	2254.94923162	Eh
Potential Energy	-2572.41543803	Eh
Kinetic Energy	1283.96671370	Eh
Virial Ratio	2.00349075
Dispersion correction	-0.025598274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.59456	3.44719	0.85263
y	-24.41705	22.57459	-1.84246
z	-8.71681	6.91431	-1.80251
μ [Debye]			6.90072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44872433	Eh
Final Single Point Energy	-1288.4743226
CPCM Dielectric	-0.030253	Eh
Nuclear Repulsion	1804.88185427	Eh
Dispersion correction	-0.025598274	Eh

Report data

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