clomeprop_CONF2_octanol

Title:	clomeprop_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377909
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_CONF2_octanol
Cl	-2.031585	-1.661919	2.037503
Cl	-4.054146	2.376853	-0.967203
O	-0.212067	-1.950473	-0.082674
O	2.510068	-1.086502	-2.154628
N	2.111578	-0.558140	0.030430
C	0.785871	-2.287756	-1.030269
C	-1.067390	-0.945133	-0.353773
C	1.887214	-1.228919	-1.118270
C	1.378533	-3.617140	-0.602850
C	-2.988632	0.327926	0.482522
C	-2.036842	-0.681152	0.615469
C	-1.046068	-0.166459	-1.502558
C	3.034782	0.459024	0.301581
C	-2.926468	1.087228	-0.688127
C	-1.975328	0.846899	-1.662356
C	-4.005235	0.548802	1.557297
C	3.961455	0.945806	-0.620277
C	2.999014	1.005367	1.586173
C	4.826779	1.964909	-0.244866
C	3.869590	2.018814	1.945398
C	4.791571	2.508339	1.029833
H	0.353257	-2.392946	-2.030238
H	1.819723	-3.562999	0.392969
H	2.154756	-3.919754	-1.304450
H	0.609841	-4.389458	-0.601807
H	1.525852	-0.813307	0.813007
H	-0.323450	-0.323627	-2.291128
H	-1.946897	1.450565	-2.558734
H	-4.671919	1.374101	1.326132
H	-3.525903	0.768816	2.511787
H	-4.619481	-0.340954	1.701616
H	4.018606	0.546580	-1.619376
H	2.282802	0.635007	2.310889
H	5.539739	2.334681	-0.970558
H	3.823233	2.427314	2.946442
H	5.472513	3.301852	1.307385

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	1.727458
Cl2	C14	1.735706
O3	C7	1.347509
O3	C6	1.416890
O4	C8	1.217484
N5	C13	1.400161
N5	H26	1.010253
N5	C8	1.348998
C6	C9	1.516970
C6	H22	1.094604
C6	C8	1.530306
C7	C12	1.387982
C7	C11	1.396049
C9	H24	1.089192
C9	H23	1.090521
C9	H25	1.089662
C10	C16	1.495797
C10	C14	1.396719
C10	C11	1.393491
C12	C15	1.384180
C12	H27	1.081074
C13	C17	1.394812
C13	C18	1.396405
C14	C15	1.382587
C15	H28	1.081071
C16	H30	1.090512
C16	H29	1.085828
C16	H31	1.090776
C17	C19	1.388629
C17	H32	1.077426
C18	H33	1.084131
C18	C20	1.383481
C19	H34	1.082438
C19	C21	1.386151
C20	H35	1.082179
C20	C21	1.388504
C21	H36	1.081841

Solvation input


CPCM Dielectric	-0.02082059Eh
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	-1744.46614918	Eh
Nuclear Repulsion	1888.56954729	Eh
Electronic Energy	-3633.03569647	Eh
One Electron Energy	-6144.92404593	Eh
Two Electron Energy	2511.88834946	Eh
Potential Energy	-3484.00341662	Eh
Kinetic Energy	1739.53726744	Eh
Virial Ratio	2.00283344
Dispersion correction	-0.017388310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.91108	-19.97610	-0.06502
y	-3.71391	3.34760	-0.36631
z	0.31451	0.60895	0.92346
μ [Debye]			2.53058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46614918	Eh
Final Single Point Energy	-1744.48353749
CPCM Dielectric	-0.02082059	Eh
Nuclear Repulsion	1888.56954729	Eh
Dispersion correction	-0.017388310	Eh

Report data

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