pethoxamid_CONF85_octanol

Title:	pethoxamid_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367044
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_CONF85_octanol
Cl	-0.347377	4.190235	-0.247988
O	-2.639961	-1.372123	-0.081370
O	-1.248070	2.259260	1.920068
N	-0.417650	0.500133	0.775348
C	0.291183	-0.034118	-0.340493
C	-1.129004	-0.445417	1.629844
C	-0.081056	0.251600	-1.598453
C	1.430859	-0.902351	0.032271
C	-2.547727	-0.751418	1.176134
C	-0.491498	1.819207	1.070960
C	-1.296365	1.059300	-1.934571
C	0.704790	-0.163451	-2.805143
C	1.614942	-2.153661	-0.556716
C	2.321646	-0.500697	1.029640
C	0.495989	2.751320	0.389931
C	-2.250040	-2.728482	-0.097622
C	2.674691	-2.967271	-0.182677
C	3.381924	-1.312318	1.402959
C	3.564266	-2.548281	0.796480
C	-2.426545	-3.271935	-1.495745
H	-1.175203	-0.049959	2.644215
H	-0.532675	-1.357422	1.685990
H	-3.020384	-1.367624	1.954636
H	-3.120545	0.175982	1.111908
H	-1.857112	0.558424	-2.727678
H	-1.975418	1.221408	-1.101864
H	-1.013388	2.036568	-2.333001
H	0.186467	-0.952236	-3.356437
H	0.791925	0.682561	-3.491342
H	1.709309	-0.514413	-2.580822
H	0.913469	-2.503649	-1.303883
H	2.190820	0.457123	1.519152
H	1.194329	3.095922	1.153389
H	1.065546	2.310063	-0.419760
H	-2.858221	-3.305805	0.612581
H	-1.204647	-2.850033	0.212555
H	2.797608	-3.935521	-0.651037
H	4.066920	-0.979223	2.172291
H	4.388922	-3.184096	1.092180
H	-3.464476	-3.204595	-1.824990
H	-2.135468	-4.322329	-1.522558
H	-1.804634	-2.737171	-2.215921

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	1.785688
O2	C9	1.405382
O2	C16	1.411387
O3	C10	1.219439
N4	C10	1.353808
N4	C6	1.459539
N4	C5	1.425822
C5	C7	1.342632
C5	C8	1.480420
C6	C9	1.520613
C6	H21	1.089711
C6	H22	1.091107
C7	C12	1.498640
C7	C11	1.497441
C8	C13	1.395195
C8	C14	1.396271
C9	H24	1.091932
C9	H23	1.099627
C10	C15	1.519133
C11	H27	1.092646
C11	H26	1.086643
C11	H25	1.092855
C12	H30	1.087452
C12	H29	1.092794
C12	H28	1.093053
C13	C17	1.387420
C13	H31	1.082966
C14	H32	1.083585
C14	C18	1.386465
C15	H33	1.090549
C15	H34	1.083837
C16	C20	1.510378
C16	H36	1.097192
C16	H35	1.098897
C17	H37	1.082579
C17	C19	1.387676
C18	H38	1.082610
C18	C19	1.388766
C19	H39	1.082477
C20	H40	1.090980
C20	H42	1.091512
C20	H41	1.090308

Solvation input


CPCM Dielectric	-0.02946094Eh
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	-1288.45052900	Eh
Nuclear Repulsion	1797.32358708	Eh
Electronic Energy	-3085.77411608	Eh
One Electron Energy	-5332.78117549	Eh
Two Electron Energy	2247.00705941	Eh
Potential Energy	-2572.42539179	Eh
Kinetic Energy	1283.97486279	Eh
Virial Ratio	2.00348579
Dispersion correction	-0.025417099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49002	5.02819	1.53817
y	-25.44226	23.01437	-2.42789
z	-8.70294	8.01171	-0.69123
μ [Debye]			7.51375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.450529	Eh
Final Single Point Energy	-1288.4759461
CPCM Dielectric	-0.02946094	Eh
Nuclear Repulsion	1797.32358708	Eh
Dispersion correction	-0.025417099	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License