pethoxamid_CONF114_octanol

Title:	pethoxamid_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367105
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_CONF114_octanol
Cl	-0.421064	4.170887	-0.045774
O	-1.968905	-1.876195	-0.058064
O	-1.222077	2.151444	2.090056
N	-0.340683	0.468700	0.862490
C	0.365491	0.021784	-0.292898
C	-1.003416	-0.551084	1.669533
C	-0.057852	0.332736	-1.526433
C	1.540353	-0.825955	0.007720
C	-2.281292	-1.091559	1.063437
C	-0.459579	1.770024	1.219184
C	-1.329779	1.073668	-1.798932
C	0.711099	-0.009197	-2.765945
C	2.495778	-0.407063	0.934520
C	1.686904	-2.081696	-0.581127
C	0.489062	2.763161	0.571694
C	-3.096998	-2.369493	-0.742568
C	3.589261	-1.205678	1.233670
C	2.780529	-2.881720	-0.281991
C	3.737104	-2.444823	0.623685
C	-2.629875	-3.182960	-1.926785
H	-1.229864	-0.133674	2.648226
H	-0.300916	-1.372434	1.830632
H	-2.795615	-1.691357	1.828579
H	-2.956679	-0.265449	0.801155
H	-1.890588	0.554421	-2.580571
H	-1.983996	1.176239	-0.936368
H	-1.126381	2.074958	-2.186307
H	1.732857	-0.329720	-2.576462
H	0.208618	-0.799238	-3.330019
H	0.750326	0.860930	-3.425847
H	2.390262	0.553923	1.424554
H	0.931355	-2.440790	-1.269387
H	1.157833	3.125927	1.351570
H	1.088671	2.369782	-0.240682
H	-3.735529	-1.541669	-1.080576
H	-3.712015	-2.990393	-0.076115
H	4.326877	-0.860763	1.947229
H	2.877712	-3.853724	-0.748999
H	4.588472	-3.070227	0.860232
H	-2.046109	-2.576955	-2.622058
H	-3.489020	-3.576614	-2.470363
H	-2.018365	-4.030202	-1.612319

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	1.786418
O2	C16	1.408717
O2	C9	1.403924
O3	C10	1.218730
N4	C6	1.459621
N4	C10	1.354552
N4	C5	1.425951
C5	C7	1.340716
C5	C8	1.479640
C6	H22	1.092737
C6	H21	1.087819
C6	C9	1.514078
C7	C12	1.498197
C7	C11	1.497008
C8	C13	1.395445
C8	C14	1.394670
C9	H23	1.099876
C9	H24	1.098816
C10	C15	1.518382
C11	H27	1.092708
C11	H26	1.087445
C11	H25	1.093199
C12	H30	1.092763
C12	H28	1.087487
C12	H29	1.093083
C13	H31	1.083864
C13	C17	1.386716
C14	C18	1.387637
C14	H32	1.083284
C15	H33	1.089523
C15	H34	1.083620
C16	H36	1.099055
C16	C20	1.510729
C16	H35	1.098756
C17	H37	1.082687
C17	C19	1.389035
C18	H38	1.082743
C18	C19	1.387863
C19	H39	1.082549
C20	H40	1.091526
C20	H42	1.091170
C20	H41	1.090216

Solvation input


CPCM Dielectric	-0.02816179Eh
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	-1288.45107460	Eh
Nuclear Repulsion	1788.08298716	Eh
Electronic Energy	-3076.53406176	Eh
One Electron Energy	-5314.71912331	Eh
Two Electron Energy	2238.18506155	Eh
Potential Energy	-2572.43871181	Eh
Kinetic Energy	1283.98763721	Eh
Virial Ratio	2.00347623
Dispersion correction	-0.024618476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.29968	6.96817	0.66849
y	-23.68125	21.79141	-1.88984
z	-11.54853	10.40239	-1.14614
μ [Debye]			5.86930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4510746	Eh
Final Single Point Energy	-1288.47569307
CPCM Dielectric	-0.02816179	Eh
Nuclear Repulsion	1788.08298716	Eh
Dispersion correction	-0.024618476	Eh

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