pretilachlor_CONF1045_gas

Title:	pretilachlor_CONF1045_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366676
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_CONF1045_gas
Cl	-1.915125	-3.131817	1.376305
O	2.596515	0.068969	-1.102369
O	0.731342	-1.939115	2.267257
N	0.351136	-0.072959	1.059132
C	-0.535483	0.807847	0.370719
C	-1.021740	0.450340	-0.897514
C	-0.885113	2.018921	0.972298
C	1.771172	0.262673	1.128536
C	-0.645210	-0.871295	-1.520387
C	-0.453313	2.393549	2.366113
C	2.674930	-0.498734	0.176694
C	-1.865247	1.343768	-1.546240
C	-1.718362	2.891277	0.277323
C	-0.050843	-1.194031	1.722420
C	-2.204975	2.558416	-0.970697
C	-1.275029	-1.166682	-2.872327
C	-1.506958	2.030919	3.411113
C	3.410163	-0.574538	-2.048378
C	-1.550563	-1.448514	1.817005
C	3.380255	0.196863	-3.352988
C	1.993672	0.307219	-3.969913
H	1.876156	1.329449	0.928727
H	2.118471	0.081193	2.146492
H	-0.903985	-1.689441	-0.843938
H	0.441244	-0.902867	-1.613834
H	0.491436	1.923397	2.635678
H	-0.273721	3.470540	2.400818
H	3.704007	-0.429914	0.561559
H	2.412166	-1.563988	0.169456
H	-2.262478	1.097896	-2.521229
H	-1.989693	3.837546	0.730462
H	-2.854056	3.243226	-1.500534
H	-2.363965	-1.197488	-2.819354
H	-0.941912	-2.141385	-3.227206
H	-0.992766	-0.433175	-3.628366
H	-2.462187	2.508846	3.193843
H	-1.192406	2.345299	4.406336
H	-1.679077	0.955224	3.445887
H	4.446231	-0.640940	-1.683116
H	3.068659	-1.608699	-2.213536
H	-2.161347	-0.796473	1.199830
H	-1.846925	-1.313161	2.857655
H	3.796639	1.193901	-3.189450
H	4.056432	-0.307251	-4.048469
H	1.559115	-0.679168	-4.144755
H	2.034131	0.821097	-4.930412
H	1.312661	0.861658	-3.324921

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	1.777816
O2	C11	1.401584
O2	C18	1.403944
O3	C14	1.209881
N4	C8	1.460811
N4	C14	1.363210
N4	C5	1.426823
C5	C7	1.396724
C5	C6	1.404518
C6	C9	1.508796
C6	C12	1.389447
C7	C10	1.506492
C7	C13	1.392228
C8	H22	1.090393
C8	H23	1.090773
C8	C11	1.517406
C9	C16	1.520417
C9	H24	1.092662
C9	H25	1.090922
C10	H27	1.092414
C10	H26	1.089155
C10	C17	1.527643
C11	H29	1.097207
C11	H28	1.100844
C12	C15	1.386375
C12	H30	1.081133
C13	H31	1.083688
C13	C15	1.380269
C14	C19	1.524096
C15	H32	1.082127
C16	H35	1.090550
C16	H33	1.090659
C16	H34	1.089473
C17	H37	1.090067
C17	H36	1.089992
C17	H38	1.089933
C18	H39	1.100574
C18	H40	1.101540
C18	C20	1.515903
C19	H42	1.090460
C19	H41	1.085873
C20	H43	1.092797
C20	C21	1.521640
C20	H44	1.093179
C21	H46	1.090076
C21	H47	1.089584
C21	H45	1.091956

Total SCF energy

	Value	Units
Total Energy	-1328.97304180	Eh
Nuclear Repulsion	1981.78657123	Eh
Electronic Energy	-3310.75961302	Eh
One Electron Energy	-5754.67981161	Eh
Two Electron Energy	2443.92019859	Eh
Potential Energy	-2653.26240070	Eh
Kinetic Energy	1324.28935890	Eh
Virial Ratio	2.00353675
Dispersion correction	-0.027631562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.88277	-11.79551	0.08726
y	14.83715	-13.44159	1.39556
z	-16.48922	15.94294	-0.54628
μ [Debye]			3.81577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9730418	Eh
Final Single Point Energy	-1329.00067336
Nuclear Repulsion	1981.78657123	Eh
Dispersion correction	-0.027631562	Eh

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