clomeprop_CONF17_octanol

Title:	clomeprop_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377910
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_CONF17_octanol
Cl	-0.466889	1.324196	-0.633092
Cl	-5.730136	0.162908	-0.066124
O	-0.108628	-1.403965	0.384617
O	2.589739	-0.953751	-1.870610
N	2.317419	-0.414883	0.329906
C	0.618376	-1.728441	-0.803140
C	-1.404129	-1.029992	0.242488
C	1.943490	-0.972384	-0.838046
C	0.862054	-3.225773	-0.854005
C	-3.070160	0.664112	-0.347438
C	-1.746379	0.236450	-0.224041
C	-2.412301	-1.906225	0.609013
C	3.449488	0.347835	0.631555
C	-4.049331	-0.254129	0.033603
C	-3.734392	-1.516930	0.510924
C	-3.373091	2.038444	-0.854402
C	4.429856	0.708904	-0.292843
C	3.573220	0.773564	1.956605
C	5.503086	1.488209	0.119573
C	4.648981	1.547792	2.351882
C	5.624222	1.913472	1.433355
H	0.056449	-1.421538	-1.690406
H	1.425643	-3.490482	-1.747367
H	-0.086401	-3.761977	-0.891485
H	1.419845	-3.566812	0.018862
H	1.658296	-0.514326	1.088549
H	-2.158764	-2.889124	0.983671
H	-4.519632	-2.200466	0.802342
H	-4.440340	2.225609	-0.921096
H	-2.949449	2.191309	-1.847639
H	-2.945768	2.799566	-0.200071
H	4.367765	0.398606	-1.323023
H	2.818260	0.494896	2.683025
H	6.254384	1.765652	-0.608711
H	4.722266	1.865766	3.383792
H	6.465175	2.521784	1.738530

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	1.728470
Cl2	C14	1.734639
O3	C7	1.355868
O3	C6	1.429890
O4	C8	1.218267
N5	C13	1.397967
N5	H26	1.009887
N5	C8	1.347124
C6	C9	1.517883
C6	H22	1.094163
C6	C8	1.526030
C7	C12	1.385112
C7	C11	1.392358
C9	H25	1.090566
C9	H23	1.088944
C9	H24	1.090177
C10	C14	1.395398
C10	C11	1.396609
C10	C16	1.495850
C12	H27	1.082007
C12	C15	1.381701
C13	C17	1.394992
C13	C18	1.397252
C14	C15	1.386250
C15	H28	1.081086
C16	H30	1.090578
C16	H29	1.085587
C16	H31	1.090899
C17	C19	1.388966
C17	H32	1.077688
C18	H33	1.084116
C18	C20	1.383089
C19	C21	1.386198
C19	H34	1.082507
C20	H35	1.082274
C20	C21	1.388708
C21	H36	1.081840

Solvation input


CPCM Dielectric	-0.02215133Eh
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	-1744.46284644	Eh
Nuclear Repulsion	1880.51308502	Eh
Electronic Energy	-3624.97593145	Eh
One Electron Energy	-6129.12346409	Eh
Two Electron Energy	2504.14753264	Eh
Potential Energy	-3484.01080623	Eh
Kinetic Energy	1739.54795980	Eh
Virial Ratio	2.00282538
Dispersion correction	-0.017580955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87980	-20.79315	-0.91336
y	-5.20260	4.71714	-0.48546
z	2.23732	-0.98974	1.24758
μ [Debye]			4.11924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46284644	Eh
Final Single Point Energy	-1744.48042739
CPCM Dielectric	-0.02215133	Eh
Nuclear Repulsion	1880.51308502	Eh
Dispersion correction	-0.017580955	Eh

Report data

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