pethoxamid_CONF182_octanol

Title:	pethoxamid_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367094
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_CONF182_octanol
Cl	-0.703619	4.035491	0.003141
O	-1.951916	-1.975391	-0.216903
O	-1.366066	1.863871	2.009117
N	-0.274453	0.313168	0.782369
C	0.516789	-0.046233	-0.347950
C	-0.877588	-0.776306	1.544389
C	0.132861	0.264547	-1.595173
C	1.740153	-0.807228	-0.007356
C	-2.191547	-1.282035	0.983818
C	-0.537066	1.587247	1.159354
C	-1.170147	0.926748	-1.916787
C	0.985642	0.012252	-2.801395
C	2.610841	-0.340638	0.978188
C	2.018100	-2.029082	-0.619034
C	0.324323	2.688920	0.568838
C	-3.065454	-2.681810	-0.720662
C	3.747734	-1.059452	1.315430
C	3.154721	-2.749567	-0.281385
C	4.025381	-2.265379	0.684744
C	-4.160294	-1.799584	-1.290245
H	-1.040628	-0.444787	2.568531
H	-0.160981	-1.598590	1.588534
H	-2.641509	-1.950688	1.732035
H	-2.886203	-0.444511	0.846259
H	-1.647220	0.403214	-2.748835
H	-1.878371	0.954218	-1.091839
H	-1.010838	1.952815	-2.256354
H	0.564355	-0.789183	-3.413347
H	1.002300	0.903999	-3.432759
H	2.014757	-0.248965	-2.566946
H	2.403804	0.595663	1.483240
H	1.330354	-2.427364	-1.354634
H	0.951262	3.074942	1.372439
H	0.965261	2.386796	-0.251302
H	-3.483234	-3.336474	0.056614
H	-2.674863	-3.331353	-1.507142
H	4.418159	-0.677530	2.074804
H	3.352376	-3.697426	-0.765689
H	4.910352	-2.828393	0.952084
H	-3.778410	-1.148904	-2.078662
H	-4.635685	-1.176502	-0.531494
H	-4.938241	-2.427260	-1.728140

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	1.786038
O2	C9	1.407088
O2	C16	1.411654
O3	C10	1.218958
N4	C6	1.459931
N4	C10	1.354386
N4	C5	1.425782
C5	C7	1.341473
C5	C8	1.480452
C6	H22	1.091616
C6	H21	1.088740
C6	C9	1.515417
C7	C12	1.498619
C7	C11	1.496588
C8	C13	1.395386
C8	C14	1.394393
C9	H23	1.099723
C9	H24	1.096775
C10	C15	1.518020
C11	H27	1.092474
C11	H26	1.087601
C11	H25	1.092699
C12	H29	1.092754
C12	H30	1.087326
C12	H28	1.092825
C13	H31	1.083790
C13	C17	1.386705
C14	C18	1.387448
C14	H32	1.082927
C15	H34	1.083840
C15	H33	1.089881
C16	H36	1.092254
C16	C20	1.517044
C16	H35	1.098764
C17	H37	1.082582
C17	C19	1.388925
C18	H38	1.082615
C18	C19	1.387765
C19	H39	1.082418
C20	H41	1.090840
C20	H40	1.091248
C20	H42	1.091298

Solvation input


CPCM Dielectric	-0.02858872Eh
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	-1288.44989079	Eh
Nuclear Repulsion	1778.55473797	Eh
Electronic Energy	-3067.00462876	Eh
One Electron Energy	-5295.81457707	Eh
Two Electron Energy	2228.80994831	Eh
Potential Energy	-2572.42748423	Eh
Kinetic Energy	1283.97759344	Eh
Virial Ratio	2.00348316
Dispersion correction	-0.023996026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.18124	8.08287	0.90163
y	-20.98666	19.17715	-1.80952
z	-10.37106	9.33978	-1.03128
μ [Debye]			5.76871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44989079	Eh
Final Single Point Energy	-1288.47388682
CPCM Dielectric	-0.02858872	Eh
Nuclear Repulsion	1778.55473797	Eh
Dispersion correction	-0.023996026	Eh

Report data

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