clomeprop_CONF24_octanol

Title:	clomeprop_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377906
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_CONF24_octanol
Cl	-0.839717	1.660585	-0.505053
Cl	-5.805163	-0.415145	0.156419
O	0.005413	-1.023068	0.181029
O	2.782401	-0.714707	-1.990303
N	2.418318	-0.105843	0.177146
C	0.659489	-1.226087	-1.073330
C	-1.343433	-0.881414	0.146553
C	2.068476	-0.646705	-1.005186
C	0.704411	-2.701166	-1.427777
C	-3.300384	0.541924	-0.190427
C	-1.918697	0.350477	-0.168468
C	-2.158425	-1.952617	0.466379
C	3.639057	0.451459	0.572887
C	-4.079523	-0.570196	0.139069
C	-3.532973	-1.796921	0.469150
C	-3.943067	1.848616	-0.532083
C	3.715578	0.899227	1.894056
C	4.756826	0.575831	-0.252618
C	4.883161	1.456126	2.384208
C	5.921787	1.136709	0.254747
C	5.998728	1.578635	1.566327
H	0.135752	-0.680652	-1.866093
H	-0.305656	-3.102829	-1.513686
H	1.244651	-3.276182	-0.675003
H	1.191855	-2.845069	-2.390621
H	1.701807	-0.119362	0.888910
H	-1.716428	-2.904480	0.729317
H	-4.171385	-2.631228	0.724216
H	-3.220448	2.599143	-0.837605
H	-4.492945	2.247596	0.321545
H	-4.656451	1.728187	-1.347670
H	2.853542	0.805842	2.544716
H	4.733990	0.243553	-1.277325
H	4.918653	1.793905	3.411816
H	6.781911	1.225773	-0.396454
H	6.913647	2.012780	1.947035

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	1.730280
Cl2	C14	1.732679
O3	C7	1.356702
O3	C6	1.429143
O4	C8	1.218511
N5	C13	1.399071
N5	H26	1.010039
N5	C8	1.346414
C6	C9	1.517731
C6	H22	1.095570
C6	C8	1.524982
C7	C12	1.383465
C7	C11	1.395608
C9	H24	1.090491
C9	H25	1.088751
C9	H23	1.090389
C10	C14	1.397296
C10	C11	1.395060
C10	C16	1.495732
C12	H27	1.081915
C12	C15	1.383341
C13	C18	1.395111
C13	C17	1.397082
C14	C15	1.382941
C15	H28	1.081063
C16	H29	1.085731
C16	H31	1.090230
C16	H30	1.090977
C17	C19	1.383342
C17	H32	1.084060
C18	C20	1.388934
C18	H33	1.077476
C19	H34	1.082281
C19	C21	1.388678
C20	C21	1.386168
C20	H35	1.082501
C21	H36	1.081895

Solvation input


CPCM Dielectric	-0.02130790Eh
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	-1744.46361528	Eh
Nuclear Repulsion	1861.43945386	Eh
Electronic Energy	-3605.90306914	Eh
One Electron Energy	-6090.84201532	Eh
Two Electron Energy	2484.93894618	Eh
Potential Energy	-3484.00756786	Eh
Kinetic Energy	1739.54395257	Eh
Virial Ratio	2.00282813
Dispersion correction	-0.017268929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15334	-21.21405	-1.06071
y	-4.44612	4.04515	-0.40097
z	0.67499	0.45959	1.13458
μ [Debye]			4.07732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46361528	Eh
Final Single Point Energy	-1744.48088421
CPCM Dielectric	-0.0213079	Eh
Nuclear Repulsion	1861.43945386	Eh
Dispersion correction	-0.017268929	Eh

Report data

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