pretilachlor_CONF1550_gas

Title:	pretilachlor_CONF1550_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366636
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_CONF1550_gas
Cl	-0.817929	-1.505878	3.033489
O	3.067607	0.368546	-1.756702
O	0.594602	-2.392145	0.341464
N	-0.234729	-0.419783	-0.379327
C	-1.256345	0.574620	-0.384520
C	-2.260985	0.481894	-1.356944
C	-1.217229	1.640395	0.523251
C	0.851265	-0.279167	-1.343829
C	-2.355023	-0.676705	-2.315245
C	-0.137932	1.783406	1.568148
C	2.120911	0.287776	-0.728090
C	-3.231799	1.473477	-1.410207
C	-2.212505	2.610649	0.433429
C	-0.261832	-1.539215	0.396172
C	-3.208937	2.533471	-0.521588
C	-3.283528	-1.777800	-1.806140
C	-0.652017	2.159336	2.953976
C	4.318383	0.873588	-1.364018
C	-1.425502	-1.689273	1.365515
C	5.142139	-0.084610	-0.513202
C	5.348837	-1.442001	-1.168756
H	1.073847	-1.252230	-1.784007
H	0.509310	0.379795	-2.142502
H	-1.373850	-1.101757	-2.526000
H	-2.734239	-0.308489	-3.270972
H	0.433612	0.860676	1.650780
H	0.572989	2.545125	1.232104
H	1.925039	1.281693	-0.299942
H	2.449116	-0.364347	0.090219
H	-4.011738	1.411778	-2.159929
H	-2.202824	3.448216	1.118606
H	-3.967358	3.303399	-0.574984
H	-3.375037	-2.578546	-2.539832
H	-4.282316	-1.390938	-1.603809
H	-2.912063	-2.224224	-0.884151
H	0.171453	2.170813	3.667390
H	-1.386745	1.438763	3.309741
H	-1.109581	3.148010	2.976070
H	4.856585	1.086088	-2.291510
H	4.200407	1.831186	-0.834689
H	-1.816576	-2.700876	1.273866
H	-2.232474	-0.975813	1.226146
H	6.108451	0.394227	-0.330073
H	4.687704	-0.213779	0.472942
H	5.825311	-1.341481	-2.145539
H	4.404073	-1.963602	-1.316881
H	5.984457	-2.080587	-0.555823

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	1.784633
O2	C11	1.400286
O2	C18	1.404887
O3	C14	1.209943
N4	C14	1.362080
N4	C8	1.459253
N4	C5	1.425680
C5	C6	1.401252
C5	C7	1.400519
C6	C12	1.388724
C6	C9	1.506498
C7	C13	1.392851
C7	C10	1.509021
C8	C11	1.520710
C8	H22	1.090940
C8	H23	1.090432
C9	H25	1.092155
C9	H24	1.089857
C9	C16	1.527652
C10	H26	1.088541
C10	H27	1.094783
C10	C17	1.525164
C11	H28	1.099794
C11	H29	1.096637
C12	C15	1.383385
C12	H30	1.083603
C13	H31	1.082164
C13	C15	1.382350
C14	C19	1.521930
C15	H32	1.082055
C16	H34	1.090036
C16	H33	1.089895
C16	H35	1.089653
C17	H38	1.089646
C17	H37	1.088862
C17	H36	1.089584
C18	H40	1.100501
C18	H39	1.093188
C18	C20	1.523353
C19	H41	1.088430
C19	H42	1.086118
C20	H44	1.093470
C20	C21	1.521508
C20	H43	1.093883
C21	H47	1.089721
C21	H46	1.089306
C21	H45	1.091438

Total SCF energy

	Value	Units
Total Energy	-1328.97029803	Eh
Nuclear Repulsion	1944.52885063	Eh
Electronic Energy	-3273.49914866	Eh
One Electron Energy	-5680.00421054	Eh
Two Electron Energy	2406.50506187	Eh
Potential Energy	-2653.27412311	Eh
Kinetic Energy	1324.30382508	Eh
Virial Ratio	2.00352372
Dispersion correction	-0.026286446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70068	-13.49312	-0.79243
y	6.75921	-5.57518	1.18403
z	-12.06133	11.60885	-0.45248
μ [Debye]			3.79964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97029803	Eh
Final Single Point Energy	-1328.99658448
Nuclear Repulsion	1944.52885063	Eh
Dispersion correction	-0.026286446	Eh

Report data

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