pretilachlor_CONF229_gas

Title:	pretilachlor_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366593
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_CONF229_gas
Cl	-2.881992	-2.913448	0.564488
O	2.139844	-0.364510	-1.688215
O	0.053537	-3.040924	1.123783
N	0.383222	-0.838634	0.741646
C	-0.111313	0.460208	0.420637
C	-0.669288	0.716599	-0.839896
C	0.049594	1.484996	1.362338
C	1.827453	-1.030192	0.669143
C	-0.941693	-0.350858	-1.868805
C	0.519206	1.230985	2.771431
C	2.366154	-1.347068	-0.719251
C	-1.007404	2.030684	-1.149888
C	-0.291272	2.783785	1.003774
C	-0.395285	-1.923927	1.015959
C	-0.804773	3.061116	-0.250205
C	-2.421866	-0.464963	-2.229583
C	-0.651399	1.155085	3.750104
C	2.781099	0.865569	-1.470539
C	-1.869234	-1.645258	1.279760
C	2.591032	1.743994	-2.690428
C	3.210749	3.119568	-2.493854
H	2.307232	-0.133858	1.067090
H	2.100720	-1.854765	1.327688
H	-0.580481	-1.322055	-1.536074
H	-0.366297	-0.122208	-2.767941
H	1.099438	0.311987	2.844428
H	1.187903	2.039592	3.075850
H	3.443210	-1.551971	-0.610137
H	1.899441	-2.262480	-1.086769
H	-1.424350	2.250131	-2.125451
H	-0.152761	3.584435	1.720974
H	-1.055594	4.077596	-0.523741
H	-2.570101	-1.252883	-2.967692
H	-2.811444	0.459880	-2.655587
H	-3.035006	-0.714428	-1.364411
H	-1.318880	0.328618	3.505130
H	-1.244989	2.069195	3.732457
H	-0.297176	1.004375	4.770140
H	2.369500	1.384368	-0.592856
H	3.855855	0.714635	-1.279010
H	-2.213693	-0.683692	0.910752
H	-2.023228	-1.667650	2.359844
H	3.026219	1.253479	-3.564384
H	1.520492	1.847341	-2.884510
H	3.073395	3.744342	-3.375763
H	4.283624	3.055127	-2.303929
H	2.756039	3.640284	-1.649318

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	1.773584
O2	C18	1.404167
O2	C11	1.398402
O3	C14	1.208615
N4	C5	1.426395
N4	C8	1.458682
N4	C14	1.363518
C5	C7	1.401029
C5	C6	1.402147
C6	C12	1.391847
C6	C9	1.507423
C7	C10	1.506851
C7	C13	1.389824
C8	H22	1.091771
C8	H23	1.090081
C8	C11	1.522579
C9	H25	1.091699
C9	H24	1.088305
C9	C16	1.527774
C10	H27	1.092553
C10	H26	1.089291
C10	C17	1.527703
C11	H28	1.101790
C11	H29	1.091270
C12	C15	1.382852
C12	H30	1.083385
C13	C15	1.383134
C13	H31	1.083790
C14	C19	1.523080
C15	H32	1.082111
C16	H35	1.089356
C16	H33	1.089769
C16	H34	1.090222
C17	H36	1.090225
C17	H38	1.090257
C17	H37	1.090072
C18	H39	1.099497
C18	C20	1.515218
C18	H40	1.102073
C19	H42	1.091236
C19	H41	1.086015
C20	H43	1.092608
C20	H44	1.092888
C20	C21	1.521478
C21	H46	1.091460
C21	H45	1.089483
C21	H47	1.091397

Total SCF energy

	Value	Units
Total Energy	-1328.96992124	Eh
Nuclear Repulsion	2011.99649203	Eh
Electronic Energy	-3340.96641326	Eh
One Electron Energy	-5814.92763949	Eh
Two Electron Energy	2473.96122623	Eh
Potential Energy	-2653.27519637	Eh
Kinetic Energy	1324.30527513	Eh
Virial Ratio	2.00352233
Dispersion correction	-0.029617074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.69543	-16.07146	0.62397
y	23.27577	-21.35208	1.92369
z	-6.22241	6.46919	0.24678
μ [Debye]			5.17856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96992124	Eh
Final Single Point Energy	-1328.99953831
Nuclear Repulsion	2011.99649203	Eh
Dispersion correction	-0.029617074	Eh

Report data

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