pretilachlor_CONF430_gas

Title:	pretilachlor_CONF430_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366549
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_CONF430_gas
Cl	-2.352742	-2.331184	1.315584
O	2.527328	0.814882	-1.070689
O	0.910944	-2.678143	0.292015
N	0.063134	-0.680173	-0.332016
C	-0.871797	0.377822	-0.127879
C	-2.074344	0.352355	-0.853331
C	-0.582724	1.410777	0.770042
C	0.793326	-0.737503	-1.594087
C	-2.374312	-0.762755	-1.824937
C	0.689901	1.470755	1.575834
C	2.287185	-0.499992	-1.493036
C	-2.980074	1.386929	-0.662592
C	-1.531987	2.414999	0.943880
C	0.166742	-1.745778	0.508300
C	-2.715226	2.409572	0.232848
C	-3.852198	-1.075654	-2.014996
C	1.446478	2.784011	1.403946
C	3.850309	1.251894	-1.249968
C	-0.717686	-1.749909	1.745790
C	4.890850	0.523228	-0.409883
C	4.596867	0.545987	1.082236
H	0.638395	-1.713495	-2.060305
H	0.362493	0.014378	-2.255166
H	-1.874518	-1.674020	-1.496914
H	-1.933868	-0.517471	-2.797404
H	0.447369	1.333188	2.635143
H	1.352921	0.653292	1.302993
H	2.743990	-1.238552	-0.826180
H	2.709363	-0.671017	-2.496342
H	-3.915435	1.391402	-1.205512
H	-1.337254	3.213740	1.648875
H	-3.439445	3.200170	0.379702
H	-4.334044	-1.281868	-1.059525
H	-3.967532	-1.958143	-2.643524
H	-4.396330	-0.265957	-2.500871
H	1.679725	2.955795	0.354954
H	2.383658	2.757469	1.960144
H	0.877714	3.640102	1.766875
H	4.132745	1.186234	-2.311851
H	3.849157	2.312092	-0.984252
H	-0.830819	-0.776831	2.215837
H	-0.297520	-2.454162	2.458758
H	5.006596	-0.509535	-0.750096
H	5.853120	1.005331	-0.605805
H	3.676536	0.012996	1.320813
H	4.488765	1.568694	1.447363
H	5.401634	0.076701	1.647717

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	1.787838
O2	C18	1.404777
O2	C11	1.401763
O3	C14	1.212403
N4	C14	1.361022
N4	C5	1.426577
N4	C8	1.459209
C5	C7	1.398864
C5	C6	1.404652
C6	C12	1.388190
C6	C9	1.509129
C7	C13	1.392760
C7	C10	1.507472
C8	C11	1.515994
C8	H22	1.092668
C8	H23	1.089939
C9	H25	1.095375
C9	C16	1.522555
C9	H24	1.089861
C10	H26	1.095391
C10	H27	1.087329
C10	C17	1.525318
C11	H29	1.101865
C11	H28	1.094915
C12	H30	1.081519
C12	C15	1.384831
C13	H31	1.083017
C13	C15	1.380453
C14	C19	1.521056
C15	H32	1.082176
C16	H33	1.089782
C16	H34	1.089558
C16	H35	1.089846
C17	H36	1.088255
C17	H37	1.090122
C17	H38	1.090001
C18	H39	1.100762
C18	H40	1.092990
C18	C20	1.522965
C19	H42	1.086662
C19	H41	1.086565
C20	H43	1.093500
C20	C21	1.520974
C20	H44	1.093971
C21	H47	1.089793
C21	H45	1.089958
C21	H46	1.091299

Total SCF energy

	Value	Units
Total Energy	-1328.97145406	Eh
Nuclear Repulsion	1999.29099335	Eh
Electronic Energy	-3328.26244741	Eh
One Electron Energy	-5789.95190462	Eh
Two Electron Energy	2461.68945722	Eh
Potential Energy	-2653.26749947	Eh
Kinetic Energy	1324.29604541	Eh
Virial Ratio	2.00353049
Dispersion correction	-0.028542439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98525	-20.62151	0.36373
y	15.28518	-14.18388	1.10131
z	-6.40789	6.10761	-0.30028
μ [Debye]			3.04522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97145406	Eh
Final Single Point Energy	-1328.9999965
Nuclear Repulsion	1999.29099335	Eh
Dispersion correction	-0.028542439	Eh

Report data

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