pretilachlor_CONF295_gas

Title:	pretilachlor_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366579
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF295_gas
Cl	-2.903131	-3.186907	0.647964
O	2.104796	-0.199951	-1.599159
O	0.034573	-3.150618	1.025397
N	0.288036	-0.927516	0.699798
C	-0.276653	0.350001	0.412673
C	-0.835865	0.602851	-0.849105
C	-0.232605	1.346700	1.396466
C	1.739899	-1.048326	0.686985
C	-0.958094	-0.437144	-1.933685
C	0.334927	1.115874	2.774094
C	2.356093	-1.234562	-0.692252
C	-1.320316	1.880841	-1.107979
C	-0.733772	2.608131	1.092852
C	-0.452999	-2.048803	0.941300
C	-1.267128	2.880049	-0.153057
C	-2.405526	-0.736480	-2.320828
C	1.616297	1.908338	3.031173
C	2.678590	1.041749	-1.284878
C	-1.933682	-1.816126	1.212977
C	2.418022	2.007096	-2.423448
C	2.953841	3.397126	-2.114473
H	2.158450	-0.166865	1.174924
H	2.020340	-1.906846	1.297004
H	-0.467878	-1.365130	-1.647338
H	-0.415133	-0.082207	-2.811902
H	-0.414899	1.412757	3.512498
H	0.517643	0.055030	2.946013
H	3.438599	-1.383355	-0.551767
H	1.960614	-2.146924	-1.142194
H	-1.744176	2.095830	-2.081623
H	-0.712236	3.383519	1.849731
H	-1.649463	3.867101	-0.377786
H	-2.931199	0.155412	-2.661474
H	-2.972559	-1.158908	-1.492187
H	-2.434837	-1.463138	-3.132432
H	2.401297	1.647644	2.320476
H	1.998275	1.714474	4.033357
H	1.447034	2.981489	2.943828
H	2.253763	1.462788	-0.362036
H	3.762745	0.937002	-1.118515
H	-2.329102	-0.911046	0.763747
H	-2.063380	-1.732206	2.293413
H	2.871265	1.621143	-3.339526
H	1.340660	2.058564	-2.598296
H	2.770955	4.083001	-2.940836
H	4.030111	3.384166	-1.934206
H	2.475010	3.817695	-1.228720

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	C19	1.771472
O2	C11	1.398589
O2	C18	1.403507
O3	C14	1.207806
N4	C8	1.456937
N4	C14	1.365555
N4	C5	1.425961
C5	C7	1.401142
C5	C6	1.403116
C6	C12	1.391031
C6	C9	1.507595
C7	C13	1.390884
C7	C10	1.507724
C8	H22	1.090983
C8	H23	1.089875
C8	C11	1.522062
C9	H25	1.091811
C9	C16	1.527921
C9	H24	1.087871
C10	H27	1.090106
C10	C17	1.528397
C10	H26	1.093444
C11	H28	1.101678
C11	H29	1.091447
C12	C15	1.383156
C12	H30	1.083448
C13	C15	1.382280
C13	H31	1.083769
C14	C19	1.523276
C15	H32	1.082107
C16	H34	1.089320
C16	H35	1.089767
C16	H33	1.089882
C17	H37	1.089891
C17	H38	1.089923
C17	H36	1.090540
C18	H39	1.099722
C18	H40	1.101835
C18	C20	1.515299
C19	H41	1.085050
C19	H42	1.091424
C20	H44	1.092671
C20	C21	1.521431
C20	H43	1.092514
C21	H46	1.091339
C21	H45	1.089379
C21	H47	1.091199

Total SCF energy

	Value	Units
Total Energy	-1328.96992626	Eh
Nuclear Repulsion	2010.45839593	Eh
Electronic Energy	-3339.42832219	Eh
One Electron Energy	-5811.83441040	Eh
Two Electron Energy	2472.40608821	Eh
Potential Energy	-2653.27827705	Eh
Kinetic Energy	1324.30835079	Eh
Virial Ratio	2.00352001
Dispersion correction	-0.029604880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39346	-19.81110	0.58236
y	26.31957	-24.32659	1.99298
z	-6.86556	7.13239	0.26683
μ [Debye]			5.32100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96992626	Eh
Final Single Point Energy	-1328.99953114
Nuclear Repulsion	2010.45839593	Eh
Dispersion correction	-0.029604880	Eh

Report data

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