carpropamid_CONF99_octanol

Title:	carpropamid_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400147
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
carpropamid_CONF99_octanol
Cl	4.254882	1.948759	0.586095
Cl	3.848083	-0.778485	1.450427
Cl	-6.080881	1.052846	-0.561239
O	0.731825	-0.451407	1.701341
N	0.242570	-1.148687	-0.394211
C	1.921873	0.536152	-0.121766
C	3.004551	0.057184	-1.072719
C	3.346313	0.465548	0.319865
C	1.279987	1.888022	-0.405630
C	0.929608	-0.418935	0.497146
C	3.173060	-1.356010	-1.559767
C	0.750994	2.612514	0.823490
C	-0.896638	-1.979916	-0.049897
C	-2.187950	-1.198498	-0.169057
C	-0.900516	-3.228765	-0.919866
C	-2.586257	-0.670135	-1.395137
C	-3.004954	-0.999515	0.936102
C	-3.777113	0.024825	-1.522547
C	-4.203301	-0.305294	0.828289
C	-4.580895	0.196820	-0.404959
H	3.269655	0.798860	-1.820836
H	0.467452	1.726481	-1.119753
H	2.005279	2.518985	-0.921375
H	2.882507	-2.108184	-0.829791
H	2.576624	-1.516182	-2.458644
H	4.215753	-1.533551	-1.825297
H	1.513403	2.707163	1.597607
H	0.434275	3.619911	0.550678
H	-0.111828	2.112076	1.262085
H	0.442815	-1.021630	-1.375620
H	-0.772334	-2.285208	0.989524
H	-0.966471	-2.983101	-1.981500
H	0.009943	-3.807830	-0.761215
H	-1.751633	-3.861976	-0.671506
H	-1.967485	-0.801379	-2.275371
H	-2.712062	-1.394282	1.901598
H	-4.074601	0.424322	-2.482942
H	-4.829441	-0.162354	1.698831

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	C8	1.759628
Cl2	C8	1.754298
Cl3	C20	1.734117
O4	C10	1.220761
N5	C13	1.451650
N5	C10	1.341297
N5	H30	1.009656
C6	C8	1.493001
C6	C9	1.523204
C6	C7	1.518523
C6	C10	1.509912
C7	C8	1.490923
C7	C11	1.504237
C7	H21	1.086298
C9	H23	1.090943
C9	H22	1.093746
C9	C12	1.521663
C11	H26	1.090521
C11	H25	1.090583
C11	H24	1.087682
C12	H28	1.090681
C12	H27	1.090634
C12	H29	1.089617
C13	H31	1.090436
C13	C14	1.514034
C13	C15	1.522000
C14	C17	1.388692
C14	C16	1.393229
C15	H33	1.090606
C15	H32	1.091681
C15	H34	1.089513
C16	H35	1.083935
C16	C18	1.384681
C17	C19	1.389101
C17	H36	1.083425
C18	H37	1.081876
C18	C20	1.387318
C19	C20	1.384051
C19	H38	1.081816

Solvation input


CPCM Dielectric	-0.03184875Eh
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	-2093.13529226	Eh
Nuclear Repulsion	1984.17426457	Eh
Electronic Energy	-4077.30955683	Eh
One Electron Energy	-6819.94721720	Eh
Two Electron Energy	2742.63766037	Eh
Potential Energy	-4181.02826126	Eh
Kinetic Energy	2087.89296900	Eh
Virial Ratio	2.00251082
Dispersion correction	-0.021404462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90020	1.72108	-0.17912
y	-9.91662	8.95927	-0.95735
z	-12.32078	9.43528	-2.88549
μ [Debye]			7.74088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13529226	Eh
Final Single Point Energy	-2093.15669672
CPCM Dielectric	-0.03184875	Eh
Nuclear Repulsion	1984.17426457	Eh
Dispersion correction	-0.021404462	Eh

Report data

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