zoxamide_CONF103_octanol

Title:	zoxamide_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396436
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF103_octanol
Cl	-3.531693	-0.598030	-2.802717
Cl	3.822688	-2.830290	-0.195281
Cl	3.696072	2.552225	0.403521
O	-4.276744	-0.945596	0.014267
O	-1.180696	-1.357539	-0.138616
N	-1.322565	0.665616	0.814509
C	-2.755750	0.575211	1.068508
C	-3.271327	2.025130	1.193016
C	-3.011980	-0.218409	2.345008
C	-3.455367	-0.079206	-0.129546
C	-4.768125	2.166074	1.414996
C	-0.625493	-0.355692	0.294773
C	-3.198061	0.547458	-1.487037
C	0.862223	-0.224123	0.244407
C	1.528853	0.990756	0.344796
C	1.598558	-1.386921	0.067537
C	3.691076	-0.133873	0.127138
C	2.979919	-1.330493	0.018257
C	2.909971	1.013611	0.284543
C	5.181046	-0.042966	0.071626
H	-2.739821	2.486074	2.031265
H	-2.977148	2.586809	0.302162
H	-4.071917	-0.290581	2.581147
H	-2.617738	-1.231780	2.273752
H	-2.518942	0.277790	3.182424
H	-0.840837	1.421681	1.278821
H	-5.096020	1.683648	2.335261
H	-5.356930	1.755080	0.593449
H	-5.026188	3.222240	1.495033
H	-2.187699	0.929920	-1.603687
H	-3.881512	1.392158	-1.599017
H	0.997452	1.927688	0.444346
H	1.094899	-2.339156	-0.023455
H	5.502346	0.517283	-0.808117
H	5.573077	0.477116	0.946103
H	5.653675	-1.019498	0.030000

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	C13	1.776082
Cl2	C18	1.733565
Cl3	C19	1.731890
O4	C10	1.202487
O5	C12	1.224653
N6	H26	1.009595
N6	C12	1.341307
N6	C7	1.458324
C7	C9	1.524775
C7	C10	1.533968
C7	C8	1.543887
C8	C11	1.519719
C8	H22	1.093456
C8	H21	1.094363
C9	H24	1.089690
C9	H23	1.088318
C9	H25	1.091130
C10	C13	1.517134
C11	H29	1.090178
C11	H27	1.089558
C11	H28	1.091122
C12	C14	1.494371
C13	H30	1.086607
C13	H31	1.092320
C14	C16	1.387650
C14	C15	1.389390
C15	C19	1.382621
C15	H32	1.081730
C16	C18	1.383391
C16	H33	1.081066
C17	C20	1.493772
C17	C19	1.397004
C17	C18	1.396245
C20	H34	1.091357
C20	H35	1.090359
C20	H36	1.085691

Solvation input


CPCM Dielectric	-0.03987738Eh
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	-2129.08895699	Eh
Nuclear Repulsion	1951.44020479	Eh
Electronic Energy	-4080.52916179	Eh
One Electron Energy	-6804.97671622	Eh
Two Electron Energy	2724.44755444	Eh
Potential Energy	-4252.86144145	Eh
Kinetic Energy	2123.77248446	Eh
Virial Ratio	2.00250332
Dispersion correction	-0.019414173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.42397	23.72936	1.30540
y	14.15712	-10.68782	3.46930
z	16.06766	-14.39405	1.67360
μ [Debye]			10.33767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08895699	Eh
Final Single Point Energy	-2129.10837117
CPCM Dielectric	-0.03987738	Eh
Nuclear Repulsion	1951.44020479	Eh
Dispersion correction	-0.019414173	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License