pretilachlor_CONF271_octanol

Title:	pretilachlor_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366361
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_CONF271_octanol
Cl	-3.122695	-2.867769	0.853919
O	2.457033	0.479597	-0.696319
O	-0.150529	-3.203033	1.485074
N	0.185317	-1.191166	0.515168
C	-0.260512	0.142587	0.266195
C	-0.893512	0.436807	-0.947355
C	-0.040588	1.127746	1.236336
C	1.554548	-1.577086	0.157916
C	-1.232258	-0.620068	-1.967701
C	0.610067	0.845794	2.565844
C	2.132115	-0.843718	-1.031697
C	-1.250428	1.759422	-1.198517
C	-0.435080	2.431173	0.953168
C	-0.564415	-2.096167	1.181122
C	-1.019648	2.751321	-0.260885
C	-2.723732	-0.685003	-2.283521
C	2.014120	1.434190	2.682364
C	2.656377	1.318613	-1.809452
C	-1.976481	-1.691029	1.564175
C	2.867118	2.740418	-1.332490
C	2.999097	3.707768	-2.497659
H	2.216673	-1.459899	1.021779
H	1.548080	-2.636974	-0.093833
H	-0.899359	-1.599963	-1.627031
H	-0.681916	-0.418439	-2.891298
H	-0.017142	1.274347	3.351847
H	0.653005	-0.224548	2.767520
H	3.028777	-1.395076	-1.347086
H	1.436092	-0.881149	-1.878600
H	-1.726259	2.013938	-2.138141
H	-0.277825	3.205786	1.695049
H	-1.307928	3.773534	-0.471399
H	-3.315061	-0.867861	-1.386110
H	-2.927435	-1.496264	-2.983652
H	-3.085297	0.236845	-2.739901
H	2.011205	2.512442	2.515615
H	2.699289	0.989888	1.961613
H	2.419065	1.257251	3.679551
H	3.521923	0.985013	-2.400886
H	1.783448	1.276881	-2.477809
H	-2.279233	-0.702617	1.236642
H	-2.076181	-1.746088	2.647844
H	2.021547	3.035710	-0.705313
H	3.760611	2.788868	-0.703916
H	2.104859	3.701282	-3.124037
H	3.849963	3.459051	-3.134879
H	3.142519	4.729554	-2.145154

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	1.789689
O2	C11	1.403286
O2	C18	1.408102
O3	C14	1.220181
N4	C8	1.466750
N4	C14	1.350785
N4	C5	1.428162
C5	C7	1.400028
C5	C6	1.399985
C6	C12	1.392761
C6	C9	1.507594
C7	C13	1.390946
C7	C10	1.506798
C8	H23	1.089395
C8	H22	1.094715
C8	C11	1.512148
C9	H25	1.093875
C9	C16	1.525927
C9	H24	1.089528
C10	H27	1.090022
C10	C17	1.526811
C10	H26	1.093092
C11	H29	1.096856
C11	H28	1.098849
C12	C15	1.384297
C12	H30	1.083553
C13	C15	1.384969
C13	H31	1.084040
C14	C19	1.518156
C15	H32	1.082747
C16	H33	1.090162
C16	H34	1.090790
C16	H35	1.090328
C17	H38	1.090720
C17	H36	1.091073
C17	H37	1.089194
C18	C20	1.514409
C18	H40	1.100203
C18	H39	1.100115
C19	H41	1.084387
C19	H42	1.089638
C20	H43	1.093407
C20	H44	1.093518
C20	C21	1.520133
C21	H47	1.090356
C21	H46	1.091734
C21	H45	1.091812

Solvation input


CPCM Dielectric	-0.02750065Eh
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	-1328.99421188	Eh
Nuclear Repulsion	2007.39127587	Eh
Electronic Energy	-3336.38548775	Eh
One Electron Energy	-5806.09003093	Eh
Two Electron Energy	2469.70454318	Eh
Potential Energy	-2653.25240033	Eh
Kinetic Energy	1324.25818844	Eh
Virial Ratio	2.00357636
Dispersion correction	-0.029628125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75464	-20.18399	0.57065
y	24.68180	-22.32791	2.35389
z	-12.24071	11.20815	-1.03256
μ [Debye]			6.69252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99421188	Eh
Final Single Point Energy	-1329.02384001
CPCM Dielectric	-0.02750065	Eh
Nuclear Repulsion	2007.39127587	Eh
Dispersion correction	-0.029628125	Eh

Report data

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