pretilachlor_CONF719_gas

Title:	pretilachlor_CONF719_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366499
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_CONF719_gas
Cl	-2.931461	-2.178563	1.252079
O	2.655346	0.469069	-0.640212
O	0.233071	-2.931590	1.784782
N	0.298011	-1.053798	0.537159
C	-0.276333	0.206098	0.199232
C	-1.224310	0.285646	-0.826868
C	0.092357	1.336490	0.939231
C	1.510275	-1.563839	-0.105386
C	-1.595222	-0.890574	-1.693477
C	1.125551	1.289830	2.033065
C	2.088960	-0.684377	-1.189746
C	-1.847570	1.510140	-1.054890
C	-0.548131	2.539820	0.672490
C	-0.260007	-1.869460	1.474377
C	-1.522914	2.626316	-0.307037
C	-1.321157	-0.646920	-3.176323
C	0.515279	1.295118	3.433512
C	3.494747	1.182195	-1.513622
C	-1.563927	-1.419420	2.117741
C	2.809286	1.761308	-2.744139
C	1.620155	2.651470	-2.420412
H	2.276552	-1.744726	0.652594
H	1.286680	-2.536675	-0.551669
H	-2.656168	-1.109742	-1.556485
H	-1.069085	-1.787342	-1.368481
H	1.775596	0.424949	1.919374
H	1.773499	2.162558	1.925383
H	2.854321	-1.288304	-1.701743
H	1.327186	-0.446819	-1.942572
H	-2.602840	1.585643	-1.827765
H	-0.276932	3.421214	1.241769
H	-2.020376	3.568747	-0.495360
H	-1.904989	0.185926	-3.567995
H	-1.576574	-1.529152	-3.763311
H	-0.270797	-0.417985	-3.359967
H	-0.139004	2.154458	3.584333
H	1.295675	1.334330	4.193455
H	-0.073886	0.397929	3.624638
H	3.913806	1.995502	-0.916597
H	4.336160	0.548481	-1.833198
H	-1.733127	-0.347082	2.109283
H	-1.582950	-1.787859	3.140619
H	3.566915	2.330586	-3.290674
H	2.501656	0.961466	-3.424689
H	0.826546	2.102312	-1.916070
H	1.196589	3.081827	-3.327975
H	1.907921	3.476540	-1.766885

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	1.787685
O2	C18	1.405698
O2	C11	1.397576
O3	C14	1.211444
N4	C8	1.463759
N4	C14	1.362008
N4	C5	1.425273
C5	C7	1.400470
C5	C6	1.399239
C6	C12	1.392779
C6	C9	1.507342
C7	C13	1.389021
C7	C10	1.505370
C8	H22	1.092902
C8	H23	1.093423
C8	C11	1.511346
C9	H25	1.089328
C9	H24	1.091974
C9	C16	1.527518
C10	C17	1.527649
C10	H27	1.092285
C10	H26	1.087889
C11	H29	1.097033
C11	H28	1.101202
C12	C15	1.382221
C12	H30	1.083268
C13	H31	1.083736
C13	C15	1.384614
C14	C19	1.522058
C15	H32	1.082178
C16	H33	1.089908
C16	H34	1.090012
C16	H35	1.090593
C17	H37	1.089986
C17	H36	1.090550
C17	H38	1.090226
C18	H39	1.092482
C18	C20	1.522958
C18	H40	1.100772
C19	H42	1.087377
C19	H41	1.085638
C20	C21	1.520270
C20	H43	1.093974
C20	H44	1.094318
C21	H47	1.091168
C21	H46	1.090085
C21	H45	1.088922

Total SCF energy

	Value	Units
Total Energy	-1328.96784261	Eh
Nuclear Repulsion	2036.34651182	Eh
Electronic Energy	-3365.31435444	Eh
One Electron Energy	-5863.84171713	Eh
Two Electron Energy	2498.52736269	Eh
Potential Energy	-2653.27450432	Eh
Kinetic Energy	1324.30666170	Eh
Virial Ratio	2.00351971
Dispersion correction	-0.031001138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.08388	-17.58427	0.49961
y	18.51733	-16.99593	1.52140
z	-15.43823	14.52430	-0.91393
μ [Debye]			4.68653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96784261	Eh
Final Single Point Energy	-1328.99884375
Nuclear Repulsion	2036.34651182	Eh
Dispersion correction	-0.031001138	Eh

Report data

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