clomeprop_CONF41_octanol

Title:	clomeprop_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377897
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF41_octanol
Cl	-2.777344	-2.501205	1.117241
Cl	-4.305316	2.379138	-0.693727
O	-0.375774	-1.913979	-0.179636
O	1.361652	-0.415469	1.238351
N	2.798358	-0.287376	-0.527996
C	0.939943	-1.812815	-0.668468
C	-1.226184	-0.887873	-0.339931
C	1.710410	-0.751919	0.126098
C	1.587426	-3.174160	-0.485013
C	-3.472283	-0.051890	0.165448
C	-2.486686	-1.031568	0.252142
C	-0.950835	0.269765	-1.052896
C	3.776946	0.616519	-0.094619
C	-3.140569	1.101169	-0.551630
C	-1.910015	1.263735	-1.154271
C	-4.820695	-0.188607	0.798984
C	3.678356	1.380522	1.068159
C	4.902573	0.756076	-0.909336
C	4.699265	2.264682	1.392163
C	5.910443	1.642438	-0.573243
C	5.816246	2.405092	0.583255
H	0.936485	-1.561598	-1.736759
H	2.602707	-3.170332	-0.879598
H	1.025289	-3.934037	-1.027202
H	1.630528	-3.454797	0.567480
H	2.959887	-0.665960	-1.450006
H	0.001192	0.428307	-1.540540
H	-1.684017	2.165510	-1.706109
H	-4.962684	-1.156303	1.269759
H	-5.612750	-0.061857	0.060455
H	-4.968576	0.574893	1.564252
H	2.821796	1.303073	1.717689
H	4.989848	0.164030	-1.813274
H	4.608513	2.854578	2.295248
H	6.772922	1.734492	-1.220494
H	6.602264	3.099821	0.847928

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	C11	1.729945
Cl2	C14	1.734944
O3	C6	1.407232
O3	C7	1.342306
O4	C8	1.213234
N5	H26	1.009713
N5	C8	1.351766
N5	C13	1.400884
C6	H22	1.097437
C6	C9	1.518601
C6	C8	1.533119
C7	C11	1.400023
C7	C12	1.387178
C9	H25	1.090118
C9	H23	1.089269
C9	H24	1.089670
C10	C14	1.397777
C10	C16	1.496086
C10	C11	1.392367
C12	H27	1.081336
C12	C15	1.385020
C13	C18	1.396523
C13	C17	1.394802
C14	C15	1.379807
C15	H28	1.081110
C16	H30	1.090340
C16	H29	1.085461
C16	H31	1.091071
C17	H32	1.077767
C17	C19	1.388875
C18	C20	1.383618
C18	H33	1.084085
C19	H34	1.082486
C19	C21	1.386252
C20	C21	1.388525
C20	H35	1.082256
C21	H36	1.081908

Solvation input


CPCM Dielectric	-0.03104998Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1744.46419427	Eh
Nuclear Repulsion	1853.71705141	Eh
Electronic Energy	-3598.18124568	Eh
One Electron Energy	-6076.21290326	Eh
Two Electron Energy	2478.03165757	Eh
Potential Energy	-3484.00507561	Eh
Kinetic Energy	1739.54088134	Eh
Virial Ratio	2.00283024
Dispersion correction	-0.016632663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.09111	-24.13434	1.95678
y	-1.39003	1.07893	-0.31110
z	-3.56439	1.31814	-2.24625
μ [Debye]			7.61327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46419427	Eh
Final Single Point Energy	-1744.48082694
CPCM Dielectric	-0.03104998	Eh
Nuclear Repulsion	1853.71705141	Eh
Dispersion correction	-0.016632663	Eh

Report data

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