carpropamid_CONF96_water

Title:	carpropamid_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400109
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_CONF96_water
Cl	4.120556	2.111976	0.179783
Cl	3.537868	0.042666	2.106290
Cl	-5.815030	0.961834	-1.387194
O	0.417280	0.234860	1.676175
N	0.290847	-1.350003	0.072316
C	1.925464	0.381940	-0.176562
C	3.147302	-0.399839	-0.621903
C	3.252594	0.610154	0.470630
C	1.363351	1.422111	-1.136504
C	0.827685	-0.260697	0.634075
C	3.369780	-1.868062	-0.385795
C	0.649939	2.584225	-0.461981
C	-0.927468	-1.976810	0.556538
C	-2.148289	-1.223249	0.074453
C	-0.954222	-3.435906	0.126489
C	-2.396655	-1.080951	-1.288950
C	-3.045683	-0.666664	0.976334
C	-3.518208	-0.409165	-1.744865
C	-4.178261	0.007882	0.538393
C	-4.404235	0.127637	-0.821921
H	3.547028	-0.056617	-1.571748
H	0.680640	0.910115	-1.819589
H	2.176589	1.797615	-1.758378
H	4.436987	-2.088153	-0.412777
H	2.980458	-2.220445	0.566306
H	2.895693	-2.450118	-1.176407
H	0.403364	3.345506	-1.202171
H	-0.283609	2.280614	0.010194
H	1.274875	3.055224	0.297027
H	0.643659	-1.651490	-0.825205
H	-0.907571	-1.940988	1.646623
H	-0.935250	-3.536309	-0.959945
H	-0.098567	-3.974255	0.534203
H	-1.860164	-3.917254	0.491621
H	-1.709487	-1.498363	-2.015550
H	-2.868049	-0.760105	2.040714
H	-3.699958	-0.309728	-2.806353
H	-4.868987	0.433735	1.253450

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	1.758812
Cl2	C8	1.754653
Cl3	C20	1.733713
O4	C10	1.224737
N5	C13	1.453152
N5	C10	1.338042
N5	H30	1.010403
C6	C8	1.494059
C6	C9	1.522963
C6	C10	1.508388
C6	C7	1.517365
C7	H21	1.086180
C7	C11	1.503636
C7	C8	1.491577
C9	H23	1.090452
C9	C12	1.521331
C9	H22	1.093087
C11	H24	1.089999
C11	H25	1.087309
C11	H26	1.090236
C12	H27	1.090059
C12	H29	1.090173
C12	H28	1.089330
C13	C15	1.521387
C13	H31	1.090855
C13	C14	1.513494
C14	C16	1.393127
C14	C17	1.388702
C15	H34	1.088921
C15	H33	1.090044
C15	H32	1.091228
C16	C18	1.384571
C16	H35	1.083688
C17	H36	1.083139
C17	C19	1.389078
C18	H37	1.081516
C18	C20	1.387453
C19	H38	1.081554
C19	C20	1.384146

Solvation input


CPCM Dielectric	-0.04033206Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.12432204	Eh
Nuclear Repulsion	1994.36341435	Eh
Electronic Energy	-4087.48773639	Eh
One Electron Energy	-6840.54303932	Eh
Two Electron Energy	2753.05530293	Eh
Potential Energy	-4181.02675034	Eh
Kinetic Energy	2087.90242830	Eh
Virial Ratio	2.00250102
Dispersion correction	-0.021736486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51675	0.84639	0.32965
y	-16.31104	13.90066	-2.41038
z	-8.90360	6.43200	-2.47160
μ [Debye]			8.81510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12432204	Eh
Final Single Point Energy	-2093.14605853
CPCM Dielectric	-0.04033206	Eh
Nuclear Repulsion	1994.36341435	Eh
Dispersion correction	-0.021736486	Eh

Report data

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