carpropamid_CONF77_water

Title:	carpropamid_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400115
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_CONF77_water
Cl	4.270374	1.855201	0.964563
Cl	3.582011	-0.890494	1.548674
Cl	-5.991438	1.080765	-0.554997
O	0.392383	-0.018362	1.710790
N	0.310253	-1.124740	-0.252718
C	1.879208	0.698725	0.006894
C	2.973605	0.224818	-0.934882
C	3.274007	0.485718	0.501117
C	1.360295	2.117633	-0.165377
C	0.804851	-0.198298	0.570097
C	3.120133	-1.135254	-1.562478
C	0.152187	2.187477	-1.088151
C	-0.831007	-1.960000	0.086596
C	-2.123830	-1.189827	-0.067972
C	-0.808118	-3.216044	-0.771134
C	-2.955208	-0.968524	1.021370
C	-2.500868	-0.684958	-1.310345
C	-4.148134	-0.270543	0.883275
C	-3.685362	0.014660	-1.467799
C	-4.502727	0.212761	-0.364172
H	3.310926	1.020673	-1.592649
H	2.155914	2.741895	-0.572201
H	1.109801	2.528685	0.815001
H	4.158591	-1.286995	-1.856851
H	2.838261	-1.956091	-0.908347
H	2.514617	-1.199386	-2.467288
H	0.363979	1.734764	-2.058045
H	-0.721768	1.688430	-0.667658
H	-0.124817	3.227060	-1.262411
H	0.632947	-1.148350	-1.208727
H	-0.726707	-2.256188	1.131651
H	0.110422	-3.779324	-0.605624
H	-1.648712	-3.859198	-0.515411
H	-0.876772	-2.980450	-1.834395
H	-2.677699	-1.347982	1.997136
H	-1.866277	-0.835149	-2.175875
H	-4.786089	-0.106963	1.741149
H	-3.966392	0.398623	-2.439110

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	1.755851
Cl2	C8	1.756759
Cl3	C20	1.733812
O4	C10	1.226249
N5	C10	1.334146
N5	H30	1.009278
N5	C13	1.454396
C6	C7	1.519617
C6	C8	1.495023
C6	C9	1.520608
C6	C10	1.508672
C7	H21	1.086199
C7	C8	1.490102
C7	C11	1.505039
C9	C12	1.521813
C9	H22	1.090054
C9	H23	1.092178
C11	H25	1.086790
C11	H24	1.089989
C11	H26	1.090616
C12	H27	1.091100
C12	H28	1.090715
C12	H29	1.089876
C13	C14	1.512762
C13	H31	1.091213
C13	C15	1.521141
C14	C16	1.388103
C14	C17	1.393033
C15	H32	1.090135
C15	H34	1.091211
C15	H33	1.088871
C16	H35	1.083106
C16	C18	1.389000
C17	H36	1.083700
C17	C19	1.384660
C18	C20	1.383995
C18	H37	1.081523
C19	H38	1.081596
C19	C20	1.387560

Solvation input


CPCM Dielectric	-0.03981768Eh
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	-2093.12519021	Eh
Nuclear Repulsion	2000.52324291	Eh
Electronic Energy	-4093.64843313	Eh
One Electron Energy	-6852.72354086	Eh
Two Electron Energy	2759.07510773	Eh
Potential Energy	-4181.03405058	Eh
Kinetic Energy	2087.90886036	Eh
Virial Ratio	2.00249835
Dispersion correction	-0.022355472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92405	2.25665	0.33260
y	-9.89314	8.63805	-1.25509
z	-17.06084	13.96411	-3.09672
μ [Debye]			8.53513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.12519021	Eh
Final Single Point Energy	-2093.14754569
CPCM Dielectric	-0.03981768	Eh
Nuclear Repulsion	2000.52324291	Eh
Dispersion correction	-0.022355472	Eh

Report data

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