pethoxamid_CONF158_octanol

Title:	pethoxamid_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367101
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_CONF158_octanol
Cl	0.437174	3.758865	1.681678
O	-1.682483	-2.044792	0.572587
O	-1.956914	2.319473	0.813290
N	-0.922132	0.786908	-0.476949
C	0.235937	0.352974	-1.192420
C	-2.150776	0.001625	-0.581194
C	0.526801	0.891825	-2.387826
C	1.026753	-0.703692	-0.519782
C	-2.467235	-0.880041	0.610451
C	-0.961374	1.946309	0.217744
C	-0.364289	1.881271	-3.072585
C	1.782677	0.592957	-3.147456
C	1.324768	-0.613124	0.842001
C	1.457487	-1.833902	-1.214420
C	0.298035	2.800892	0.185706
C	-1.813550	-2.831875	1.734910
C	2.063844	-1.599204	1.476034
C	2.192836	-2.825159	-0.580285
C	2.505105	-2.708835	0.766572
C	-1.058743	-4.127114	1.553380
H	-2.080820	-0.608910	-1.482232
H	-2.987195	0.685024	-0.733523
H	-2.314636	-0.326397	1.545804
H	-3.535675	-1.136668	0.568258
H	-0.526636	1.571883	-4.108229
H	-1.339366	2.004038	-2.606478
H	0.114445	2.862857	-3.121614
H	2.195139	1.521995	-3.547910
H	2.554620	0.116039	-2.547940
H	1.580178	-0.048517	-4.008570
H	0.981451	0.233854	1.423494
H	1.199057	-1.952640	-2.259027
H	1.216098	2.232117	0.075947
H	0.233785	3.498476	-0.650934
H	-2.872935	-3.043890	1.938000
H	-1.428415	-2.288906	2.609511
H	2.293545	-1.501450	2.529463
H	2.511035	-3.696030	-1.139212
H	3.077541	-3.481537	1.263559
H	0.002212	-3.950502	1.370775
H	-1.458437	-4.709897	0.722049
H	-1.145166	-4.732427	2.456201

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	1.781854
O2	C9	1.404961
O2	C16	1.409849
O3	C10	1.218617
N4	C6	1.461883
N4	C10	1.352165
N4	C5	1.428748
C5	C7	1.343115
C5	C8	1.481342
C6	H21	1.090649
C6	H22	1.090796
C6	C9	1.515750
C7	C12	1.497860
C7	C11	1.497311
C8	C14	1.394786
C8	C13	1.396950
C9	H24	1.099637
C9	H23	1.097585
C10	C15	1.522317
C11	H25	1.092994
C11	H27	1.093207
C11	H26	1.087705
C12	H30	1.092709
C12	H28	1.092520
C12	H29	1.087551
C13	C17	1.385852
C13	H31	1.083223
C14	C18	1.387608
C14	H32	1.082630
C15	H34	1.091200
C15	H33	1.085538
C16	C20	1.510076
C16	H36	1.099123
C16	H35	1.099315
C17	C19	1.389003
C17	H37	1.082604
C18	C19	1.387468
C18	H38	1.082620
C19	H39	1.082473
C20	H42	1.090394
C20	H40	1.090945
C20	H41	1.091102

Solvation input


CPCM Dielectric	-0.03061172Eh
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	-1288.45132796	Eh
Nuclear Repulsion	1790.32557655	Eh
Electronic Energy	-3078.77690451	Eh
One Electron Energy	-5319.48601799	Eh
Two Electron Energy	2240.70911348	Eh
Potential Energy	-2572.41727346	Eh
Kinetic Energy	1283.96594549	Eh
Virial Ratio	2.00349338
Dispersion correction	-0.024406779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12785	2.96799	0.84013
y	-21.78702	20.41363	-1.37339
z	-11.44425	9.58559	-1.85866
μ [Debye]			6.25026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45132796	Eh
Final Single Point Energy	-1288.47573474
CPCM Dielectric	-0.03061172	Eh
Nuclear Repulsion	1790.32557655	Eh
Dispersion correction	-0.024406779	Eh

Report data

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