carpropamid_CONF8_octanol

Title:	carpropamid_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400153
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_CONF8_octanol
Cl	3.330461	1.896425	-1.263647
Cl	0.554767	1.654658	-0.490401
Cl	-5.312958	1.221945	-0.090870
O	1.133526	-1.330648	2.070069
N	0.734988	-1.509803	-0.147299
C	2.511935	-0.060777	0.603047
C	2.592458	1.241537	1.369812
C	2.212380	1.247093	-0.070534
C	3.822348	-0.778959	0.310880
C	1.377814	-1.009618	0.915891
C	1.650096	1.671347	2.459835
C	3.840397	-1.611031	-0.963244
C	-0.451818	-2.344691	-0.049160
C	-1.692429	-1.475582	-0.071160
C	-0.442138	-3.397400	-1.146118
C	-2.460937	-1.311275	1.074098
C	-2.062077	-0.786755	-1.224235
C	-3.578063	-0.485866	1.078760
C	-3.172109	0.041071	-1.239330
C	-3.922802	0.185066	-0.081613
H	3.614614	1.564438	1.547748
H	4.047034	-1.412405	1.173095
H	4.622069	-0.037928	0.272747
H	0.623171	1.348390	2.308608
H	1.985723	1.274542	3.417652
H	1.651215	2.759468	2.535444
H	4.851945	-1.971159	-1.155071
H	3.195102	-2.486206	-0.897048
H	3.533060	-1.028812	-1.832921
H	0.968336	-1.154130	-1.063111
H	-0.406526	-2.854330	0.913306
H	0.432686	-4.041105	-1.049581
H	-1.330325	-4.024725	-1.074451
H	-0.426138	-2.953275	-2.142862
H	-2.190424	-1.832854	1.984265
H	-1.480460	-0.887188	-2.132811
H	-4.165332	-0.368954	1.979681
H	-3.445724	0.568602	-2.143428

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	1.759334
Cl2	C8	1.757862
Cl3	C20	1.734283
O4	C10	1.222646
N5	C10	1.339322
N5	H30	1.009785
N5	C13	1.454365
C6	C8	1.501322
C6	C7	1.513418
C6	C9	1.522606
C6	C10	1.511424
C7	H21	1.086614
C7	C8	1.489660
C7	C11	1.503640
C9	H22	1.093230
C9	C12	1.521861
C9	H23	1.090933
C11	H26	1.090745
C11	H25	1.089731
C11	H24	1.087081
C12	H28	1.089366
C12	H27	1.090742
C12	H29	1.090767
C13	C14	1.514909
C13	H31	1.090011
C13	C15	1.520397
C14	C16	1.388963
C14	C17	1.393092
C15	H34	1.091330
C15	H33	1.089747
C15	H32	1.090409
C16	H35	1.083340
C16	C18	1.388990
C17	H36	1.083455
C17	C19	1.384809
C18	C20	1.384002
C18	H37	1.081763
C19	H38	1.081918
C19	C20	1.387293

Solvation input


CPCM Dielectric	-0.02559581Eh
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	-2093.13496185	Eh
Nuclear Repulsion	2045.36690934	Eh
Electronic Energy	-4138.50187119	Eh
One Electron Energy	-6942.33733691	Eh
Two Electron Energy	2803.83546572	Eh
Potential Energy	-4181.02694697	Eh
Kinetic Energy	2087.89198512	Eh
Virial Ratio	2.00251113
Dispersion correction	-0.022782320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.14908	-16.06644	1.08264
y	-22.98383	22.00354	-0.98029
z	4.83216	-5.89694	-1.06479
μ [Debye]			4.59416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13496185	Eh
Final Single Point Energy	-2093.15774417
CPCM Dielectric	-0.02559581	Eh
Nuclear Repulsion	2045.36690934	Eh
Dispersion correction	-0.022782320	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License