pretilachlor_CONF75_gas

Title:	pretilachlor_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366493
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_CONF75_gas
Cl	-2.818356	-2.052638	1.109931
O	2.716208	0.314082	-0.580163
O	0.496957	-3.052382	1.265682
N	0.177155	-1.158678	0.071182
C	-0.395169	0.141610	-0.041867
C	-1.328991	0.378350	-1.061707
C	0.017055	1.166208	0.821856
C	1.162669	-1.562314	-0.922013
C	-1.787489	-0.720940	-1.987861
C	1.019693	0.972864	1.932797
C	2.577500	-1.075974	-0.644448
C	-1.822263	1.668505	-1.219470
C	-0.517753	2.436906	0.634244
C	-0.113636	-2.022328	1.082832
C	-1.420561	2.692113	-0.380443
C	-3.272257	-0.678380	-2.329805
C	0.484914	1.344520	3.314850
C	2.531456	1.001798	-1.791159
C	-1.298087	-1.670794	1.968724
C	2.824159	2.472773	-1.573524
C	4.246580	2.754684	-1.113141
H	1.181860	-2.651096	-0.967894
H	0.823760	-1.214640	-1.899250
H	-1.565736	-1.689986	-1.542794
H	-1.206343	-0.674804	-2.915828
H	1.391543	-0.049836	1.953832
H	1.895042	1.587557	1.712251
H	2.912045	-1.469011	0.317513
H	3.235192	-1.504547	-1.417156
H	-2.536923	1.877564	-2.004366
H	-0.206403	3.244476	1.285779
H	-1.814052	3.690885	-0.517055
H	-3.878334	-0.665368	-1.424838
H	-3.548627	-1.560794	-2.906391
H	-3.541937	0.191432	-2.928146
H	1.251933	1.187884	4.073339
H	-0.380682	0.744812	3.598124
H	0.181757	2.389828	3.370305
H	3.198806	0.594616	-2.567821
H	1.502620	0.897411	-2.161710
H	-1.345781	-0.623619	2.251954
H	-1.255139	-2.291253	2.859650
H	2.628832	2.989619	-2.516840
H	2.103550	2.872441	-0.855166
H	4.455520	2.289366	-0.151089
H	4.417938	3.826173	-1.008334
H	4.977521	2.374931	-1.829443

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	1.787330
O2	C11	1.398438
O2	C18	1.404848
O3	C14	1.211309
N4	C14	1.361575
N4	C5	1.425161
N4	C8	1.456227
C5	C7	1.402051
C5	C6	1.402905
C6	C12	1.390218
C6	C9	1.508781
C7	C13	1.391363
C7	C10	1.508925
C8	C11	1.521616
C8	H23	1.091205
C8	H22	1.089917
C9	H25	1.095893
C9	H24	1.089178
C9	C16	1.524229
C10	H27	1.092119
C10	C17	1.527805
C10	H26	1.088407
C11	H28	1.091681
C11	H29	1.101504
C12	C15	1.383150
C12	H30	1.081899
C13	C15	1.381949
C13	H31	1.083331
C14	C19	1.520298
C15	H32	1.082148
C16	H33	1.089249
C16	H34	1.089718
C16	H35	1.089639
C17	H38	1.089793
C17	H36	1.090027
C17	H37	1.090482
C18	C20	1.515522
C18	H40	1.098503
C18	H39	1.101979
C19	H41	1.085850
C19	H42	1.086537
C20	C21	1.521416
C20	H43	1.093219
C20	H44	1.093183
C21	H46	1.090154
C21	H47	1.091593
C21	H45	1.088908

Total SCF energy

	Value	Units
Total Energy	-1328.97101762	Eh
Nuclear Repulsion	2027.96886053	Eh
Electronic Energy	-3356.93987815	Eh
One Electron Energy	-5847.01615338	Eh
Two Electron Energy	2490.07627522	Eh
Potential Energy	-2653.28310517	Eh
Kinetic Energy	1324.31208754	Eh
Virial Ratio	2.00351800
Dispersion correction	-0.029742507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.50132	-17.37100	0.13032
y	18.40250	-17.18265	1.21986
z	-9.40848	8.76095	-0.64753
μ [Debye]			3.52599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97101762	Eh
Final Single Point Energy	-1329.00076013
Nuclear Repulsion	2027.96886053	Eh
Dispersion correction	-0.029742507	Eh

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