pretilachlor_CONF701_gas

Title:	pretilachlor_CONF701_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366502
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_CONF701_gas
Cl	-2.838719	-3.140761	1.820445
O	1.907991	-0.067036	-1.862468
O	-0.086986	-3.198159	0.952109
N	0.228157	-1.010859	0.454548
C	-0.330391	0.284049	0.244551
C	-1.021967	0.563296	-0.945592
C	-0.171960	1.261460	1.235903
C	1.667729	-1.178276	0.324407
C	-1.263062	-0.482164	-2.006848
C	0.515182	0.994442	2.551914
C	2.182193	-1.213227	-1.107528
C	-1.539802	1.842036	-1.118142
C	-0.689433	2.532738	1.009175
C	-0.531395	-2.083269	0.838044
C	-1.367855	2.824325	-0.158414
C	-1.065741	-0.002765	-3.440630
C	1.818422	1.773281	2.722217
C	2.588228	1.095426	-1.463657
C	-1.989008	-1.746529	1.146750
C	2.200961	2.242895	-2.374402
C	2.863096	3.543949	-1.945274
H	2.164462	-0.385872	0.888436
H	1.942680	-2.118303	0.801677
H	-2.289071	-0.853337	-1.901703
H	-0.620588	-1.344096	-1.838179
H	-0.167512	1.275545	3.358550
H	0.704401	-0.070839	2.684301
H	3.265141	-1.411352	-1.066052
H	1.723424	-2.051617	-1.635934
H	-2.086568	2.078738	-2.021580
H	-0.575605	3.295748	1.770286
H	-1.774982	3.814163	-0.318133
H	-1.237648	-0.826442	-4.132935
H	-0.050783	0.356474	-3.591950
H	-1.757441	0.792379	-3.717247
H	1.652637	2.849491	2.672513
H	2.542471	1.522295	1.946336
H	2.276532	1.554462	3.686568
H	2.339159	1.374973	-0.430423
H	3.677671	0.934135	-1.495781
H	-2.517130	-1.430621	0.248562
H	-2.051197	-0.925007	1.860109
H	2.473838	2.001555	-3.404788
H	1.114886	2.357492	-2.349467
H	2.571609	3.820179	-0.930427
H	2.577473	4.365733	-2.600864
H	3.951791	3.471152	-1.968794

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	1.766283
O2	C11	1.399598
O2	C18	1.404667
O3	C14	1.205608
N4	C8	1.455106
N4	C5	1.425784
N4	C14	1.368960
C5	C7	1.401146
C5	C6	1.404527
C6	C12	1.390361
C6	C9	1.509098
C7	C13	1.391162
C7	C10	1.508426
C8	H22	1.092143
C8	H23	1.089512
C8	C11	1.521950
C9	H24	1.096138
C9	C16	1.524628
C9	H25	1.088186
C10	H27	1.090025
C10	C17	1.527753
C10	H26	1.093504
C11	H28	1.101703
C11	H29	1.092053
C12	H30	1.082211
C12	C15	1.384029
C13	H31	1.083712
C13	C15	1.381500
C14	C19	1.527524
C15	H32	1.082147
C16	H33	1.089625
C16	H34	1.087240
C16	H35	1.089596
C17	H38	1.089825
C17	H36	1.090038
C17	H37	1.090519
C18	H39	1.098979
C18	H40	1.101786
C18	C20	1.515294
C19	H41	1.088785
C19	H42	1.089792
C20	C21	1.521616
C20	H43	1.092887
C20	H44	1.092389
C21	H45	1.091413
C21	H46	1.089361
C21	H47	1.091380

Total SCF energy

	Value	Units
Total Energy	-1328.96982999	Eh
Nuclear Repulsion	2007.20950380	Eh
Electronic Energy	-3336.17933379	Eh
One Electron Energy	-5805.24484701	Eh
Two Electron Energy	2469.06551322	Eh
Potential Energy	-2653.27310064	Eh
Kinetic Energy	1324.30327066	Eh
Virial Ratio	2.00352378
Dispersion correction	-0.029595591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.59981	-21.94073	0.65909
y	27.53785	-25.54656	1.99129
z	-14.28192	14.01897	-0.26295
μ [Debye]			5.37322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96982999	Eh
Final Single Point Energy	-1328.99942558
Nuclear Repulsion	2007.2095038	Eh
Dispersion correction	-0.029595591	Eh

Report data

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