pretilachlor_CONF135_gas

Title:	pretilachlor_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366654
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_CONF135_gas
Cl	-0.098001	-1.398782	2.688143
O	2.416991	0.666330	-0.995874
O	0.460315	-2.751457	-0.487766
N	-0.254161	-0.605425	-0.527566
C	-1.292817	0.303193	-0.151058
C	-2.579728	0.101749	-0.675715
C	-1.025613	1.371286	0.711629
C	0.428878	-0.378946	-1.800737
C	-2.909155	-1.000924	-1.650206
C	0.337637	1.672962	1.269806
C	1.944938	-0.410987	-1.753799
C	-3.598343	0.968388	-0.300933
C	-2.078754	2.214371	1.059672
C	-0.187659	-1.855634	0.010462
C	-3.353690	2.019360	0.565595
C	-2.993805	-0.493035	-3.088947
C	0.916629	2.968310	0.706407
C	3.816145	0.748312	-0.896449
C	-0.961982	-2.107539	1.295460
C	4.458869	-0.344717	-0.050768
C	3.880001	-0.448045	1.352479
H	0.105608	-1.126313	-2.532779
H	0.105208	0.595641	-2.166060
H	-3.871577	-1.437627	-1.372286
H	-2.188490	-1.817636	-1.602466
H	0.256726	1.751611	2.356703
H	1.025122	0.857649	1.069438
H	2.288894	-1.373700	-1.367544
H	2.299756	-0.338542	-2.794345
H	-4.597174	0.811128	-0.691133
H	-1.888209	3.034972	1.741062
H	-4.157898	2.681846	0.857836
H	-2.047140	-0.063776	-3.415907
H	-3.754511	0.281060	-3.189521
H	-3.247489	-1.303271	-3.772706
H	0.285563	3.829151	0.930352
H	1.032630	2.907518	-0.374080
H	1.900978	3.161505	1.133868
H	4.274517	0.757644	-1.896946
H	4.020648	1.721605	-0.442853
H	-1.010457	-3.181906	1.450298
H	-1.966629	-1.691291	1.288106
H	4.392065	-1.313705	-0.552523
H	5.527503	-0.117312	0.003107
H	2.836062	-0.759842	1.342553
H	3.931481	0.509736	1.873513
H	4.428737	-1.176794	1.948559

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	1.785600
O2	C18	1.405076
O2	C11	1.399248
O3	C14	1.212683
N4	C14	1.362688
N4	C5	1.430437
N4	C8	1.462463
C5	C7	1.398731
C5	C6	1.404274
C6	C12	1.388921
C6	C9	1.507993
C7	C13	1.393209
C7	C10	1.503669
C8	H22	1.094964
C8	C11	1.517125
C8	H23	1.089974
C9	C16	1.528101
C9	H25	1.090255
C9	H24	1.092797
C10	C17	1.526623
C10	H27	1.085135
C10	H26	1.092738
C11	H28	1.092847
C11	H29	1.101762
C12	H30	1.083813
C12	C15	1.383932
C13	H31	1.083506
C13	C15	1.381160
C14	C19	1.521267
C15	H32	1.082147
C16	H33	1.089652
C16	H35	1.090121
C16	H34	1.089960
C17	H38	1.090408
C17	H36	1.090616
C17	H37	1.088395
C18	H40	1.093101
C18	H39	1.100539
C18	C20	1.524133
C19	H42	1.087489
C19	H41	1.086549
C20	H44	1.093889
C20	C21	1.521469
C20	H43	1.093233
C21	H46	1.091545
C21	H47	1.089724
C21	H45	1.089552

Total SCF energy

	Value	Units
Total Energy	-1328.97112408	Eh
Nuclear Repulsion	2016.73900137	Eh
Electronic Energy	-3345.71012545	Eh
One Electron Energy	-5825.00253470	Eh
Two Electron Energy	2479.29240925	Eh
Potential Energy	-2653.27044965	Eh
Kinetic Energy	1324.29932558	Eh
Virial Ratio	2.00352775
Dispersion correction	-0.029391056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.52777	-11.05171	-0.52393
y	10.09128	-9.45743	0.63386
z	-14.15053	13.58023	-0.57030
μ [Debye]			2.54373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97112408	Eh
Final Single Point Energy	-1329.00051514
Nuclear Repulsion	2016.73900137	Eh
Dispersion correction	-0.029391056	Eh

Report data

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