pretilachlor_CONF9_gas

Title:	pretilachlor_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366464
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_CONF9_gas
Cl	-2.870922	-2.090989	1.210803
O	2.609379	0.341543	-0.425515
O	0.439254	-3.170667	1.512278
N	0.171880	-1.272715	0.306570
C	-0.416072	0.019664	0.176639
C	-1.325621	0.253929	-0.860386
C	-0.057612	1.037973	1.075326
C	1.197878	-1.667976	-0.647703
C	-1.765296	-0.811173	-1.831674
C	0.893836	0.803716	2.223774
C	2.571463	-1.057165	-0.402431
C	-1.864898	1.529529	-0.995221
C	-0.639404	2.289859	0.914068
C	-0.161791	-2.140014	1.304048
C	-1.529413	2.540558	-0.116243
C	-1.304815	-0.546319	-3.263784
C	1.879911	1.937777	2.480298
C	2.373343	0.931114	-1.678546
C	-1.379313	-1.787664	2.146405
C	2.427185	2.439259	-1.542947
C	2.112763	3.128478	-2.862774
H	1.301329	-2.751726	-0.608484
H	0.847657	-1.425106	-1.652097
H	-2.856792	-0.857187	-1.812862
H	-1.430719	-1.795498	-1.507857
H	0.310938	0.633854	3.136714
H	1.459373	-0.111668	2.062983
H	2.932768	-1.362955	0.581469
H	3.261341	-1.485376	-1.146746
H	-2.578063	1.721329	-1.788316
H	-0.389156	3.087904	1.600697
H	-1.968301	3.523760	-0.224715
H	-1.657957	-1.329736	-3.934347
H	-0.217184	-0.512058	-3.341361
H	-1.683287	0.404320	-3.640098
H	1.390553	2.856727	2.801901
H	2.461144	2.152275	1.585988
H	2.574499	1.653984	3.270894
H	3.119691	0.587445	-2.412423
H	1.387297	0.654662	-2.075764
H	-1.409333	-0.751949	2.473206
H	-1.392614	-2.444107	3.012009
H	1.701935	2.747590	-0.786531
H	3.414186	2.740445	-1.182967
H	2.151375	4.212301	-2.759732
H	1.112396	2.869233	-3.213656
H	2.821032	2.849391	-3.644715

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	1.786688
O2	C18	1.404775
O2	C11	1.399412
O3	C14	1.211140
N4	C14	1.363270
N4	C5	1.425768
N4	C8	1.455864
C5	C7	1.404665
C5	C6	1.399136
C6	C12	1.391458
C6	C9	1.507036
C7	C13	1.389858
C7	C10	1.509656
C8	H22	1.089383
C8	H23	1.091076
C8	C11	1.523149
C9	H24	1.092627
C9	C16	1.527458
C9	H25	1.088896
C10	H27	1.087940
C10	C17	1.524547
C10	H26	1.096395
C11	H28	1.091837
C11	H29	1.101499
C12	C15	1.381062
C12	H30	1.083693
C13	C15	1.384380
C13	H31	1.082109
C14	C19	1.521866
C15	H32	1.082162
C16	H34	1.090932
C16	H33	1.090003
C16	H35	1.090215
C17	H37	1.087948
C17	H38	1.089969
C17	H36	1.089665
C18	C20	1.515186
C18	H40	1.098405
C18	H39	1.101689
C19	H42	1.086446
C19	H41	1.086465
C20	H44	1.092918
C20	C21	1.521784
C20	H43	1.092346
C21	H45	1.089395
C21	H46	1.091357
C21	H47	1.091314

Total SCF energy

	Value	Units
Total Energy	-1328.97100646	Eh
Nuclear Repulsion	2044.34760571	Eh
Electronic Energy	-3373.31861217	Eh
One Electron Energy	-5879.73540019	Eh
Two Electron Energy	2506.41678802	Eh
Potential Energy	-2653.27939968	Eh
Kinetic Energy	1324.30839322	Eh
Virial Ratio	2.00352079
Dispersion correction	-0.030834082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.35739	-19.23507	0.12232
y	20.43103	-19.25247	1.17856
z	-16.07118	15.40551	-0.66567
μ [Debye]			3.45449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97100646	Eh
Final Single Point Energy	-1329.00184054
Nuclear Repulsion	2044.34760571	Eh
Dispersion correction	-0.030834082	Eh

Report data

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