carpropamid_CONF95_octanol

Title:	carpropamid_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400149
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_CONF95_octanol
Cl	4.170087	2.039386	0.387787
Cl	3.581618	-0.370086	1.870589
Cl	-5.980938	1.102845	-0.641039
O	0.460438	-0.007637	1.609276
N	0.270704	-1.288537	-0.239511
C	1.910536	0.466723	-0.228463
C	3.098351	-0.227091	-0.874249
C	3.264554	0.530082	0.398059
C	1.338800	1.697001	-0.921241
C	0.832067	-0.310654	0.486640
C	3.303040	-1.715840	-0.953601
C	0.697304	2.713670	0.012307
C	-0.898445	-2.028861	0.202456
C	-2.164971	-1.226556	-0.008652
C	-0.943084	-3.372759	-0.509047
C	-2.973606	-0.884068	1.066941
C	-2.547446	-0.818649	-1.284565
C	-4.148843	-0.166929	0.884584
C	-3.714731	-0.100773	-1.486810
C	-4.510343	0.215727	-0.394959
H	3.474565	0.298890	-1.747276
H	0.604145	1.354102	-1.655516
H	2.131869	2.175226	-1.498041
H	2.904989	-2.257864	-0.098896
H	2.828808	-2.112783	-1.852054
H	4.368597	-1.938070	-1.023475
H	-0.220285	2.341290	0.465979
H	1.372349	3.009732	0.815615
H	0.437796	3.614093	-0.545866
H	0.592436	-1.435421	-1.185070
H	-0.786926	-2.214143	1.272455
H	-1.024290	-3.257703	-1.591726
H	-0.042878	-3.950398	-0.294801
H	-1.802002	-3.950749	-0.170138
H	-2.692470	-1.181443	2.070023
H	-1.933334	-1.061484	-2.144186
H	-4.767109	0.088134	1.734885
H	-3.999769	0.204570	-2.484855

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	1.760140
Cl2	C8	1.754758
Cl3	C20	1.734988
O4	C10	1.220753
N5	C13	1.452695
N5	C10	1.341148
N5	H30	1.009539
C6	C9	1.523288
C6	C8	1.493288
C6	C7	1.519645
C6	C10	1.509564
C7	H21	1.086448
C7	C11	1.504848
C7	C8	1.489866
C9	C12	1.522053
C9	H22	1.093827
C9	H23	1.091034
C11	H26	1.090725
C11	H25	1.090723
C11	H24	1.087546
C12	H29	1.090717
C12	H28	1.090249
C12	H27	1.089245
C13	H31	1.091634
C13	C14	1.514050
C13	C15	1.521279
C14	C16	1.388556
C14	C17	1.393065
C15	H34	1.089345
C15	H33	1.090843
C15	H32	1.091799
C16	C18	1.388785
C16	H35	1.083348
C17	H36	1.083998
C17	C19	1.385209
C18	C20	1.383596
C18	H37	1.081814
C19	C20	1.387555
C19	H38	1.081931

Solvation input


CPCM Dielectric	-0.03215580Eh
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	-2093.13579667	Eh
Nuclear Repulsion	1992.13875436	Eh
Electronic Energy	-4085.27455103	Eh
One Electron Energy	-6836.10703183	Eh
Two Electron Energy	2750.83248080	Eh
Potential Energy	-4181.02186172	Eh
Kinetic Energy	2087.88606505	Eh
Virial Ratio	2.00251438
Dispersion correction	-0.021609344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46606	0.70846	0.24240
y	-13.63428	11.83616	-1.79812
z	-12.48140	9.79970	-2.68170
μ [Debye]			8.22991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.13579667	Eh
Final Single Point Energy	-2093.15740601
CPCM Dielectric	-0.0321558	Eh
Nuclear Repulsion	1992.13875436	Eh
Dispersion correction	-0.021609344	Eh

Report data

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