pretilachlor_CONF887_gas

Title:	pretilachlor_CONF887_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366466
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_CONF887_gas
Cl	-2.448660	-2.368174	1.161415
O	3.337201	0.516645	-1.289713
O	0.988697	-2.086619	1.253076
N	0.021195	-0.378536	0.135576
C	-1.019707	0.585455	0.005981
C	-1.975540	0.406750	-1.006365
C	-1.043573	1.707997	0.843767
C	1.108229	-0.346887	-0.834876
C	-1.923268	-0.781492	-1.933908
C	-0.020180	1.951862	1.927317
C	2.310347	0.457667	-0.342854
C	-2.962280	1.373019	-1.155864
C	-2.053451	2.647619	0.657399
C	0.052456	-1.331710	1.107346
C	-3.003731	2.484552	-0.331838
C	-3.282727	-1.318488	-2.362470
C	-0.622349	2.154977	3.316094
C	4.076388	-0.672066	-1.447421
C	-1.170549	-1.445418	2.003351
C	5.417486	-0.343866	-2.074120
C	6.284949	0.552883	-1.203263
H	1.400083	-1.372903	-1.063338
H	0.732009	0.100160	-1.755805
H	-1.366787	-1.589979	-1.462021
H	-1.349145	-0.507406	-2.825811
H	0.702479	1.138533	1.969017
H	0.558559	2.841551	1.661660
H	2.002815	1.489076	-0.153558
H	2.667813	0.035588	0.606441
H	-3.713310	1.259745	-1.926151
H	-2.087581	3.526348	1.289632
H	-3.778523	3.227806	-0.466687
H	-3.156602	-2.235388	-2.937521
H	-3.831617	-0.620406	-2.994214
H	-3.901859	-1.548862	-1.496205
H	-1.280087	3.022540	3.356077
H	0.165066	2.309897	4.053349
H	-1.206364	1.291094	3.634754
H	4.230836	-1.162100	-0.474492
H	3.540759	-1.391941	-2.080991
H	-1.599249	-0.488723	2.288803
H	-0.892018	-2.004055	2.892719
H	5.933169	-1.288325	-2.267776
H	5.255681	0.121211	-3.049987
H	6.480278	0.090673	-0.233775
H	5.805858	1.513758	-1.022571
H	7.248814	0.745039	-1.674551

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	1.787149
O2	C11	1.398016
O2	C18	1.408653
O3	C14	1.211475
N4	C8	1.457540
N4	C14	1.361563
N4	C5	1.424623
C5	C6	1.403708
C5	C7	1.400912
C6	C12	1.389130
C6	C9	1.508306
C7	C10	1.510260
C7	C13	1.391933
C8	H22	1.090909
C8	C11	1.527901
C8	H23	1.090643
C9	H25	1.095551
C9	C16	1.523207
C9	H24	1.089036
C10	H26	1.088797
C10	H27	1.094102
C10	C17	1.527274
C11	H28	1.092801
C11	H29	1.098678
C12	C15	1.384284
C12	H30	1.081767
C13	H31	1.083073
C13	C15	1.381381
C14	C19	1.520360
C15	H32	1.082088
C16	H35	1.089409
C16	H33	1.089631
C16	H34	1.089816
C17	H38	1.090372
C17	H36	1.089442
C17	H37	1.089756
C18	C20	1.516249
C18	H40	1.098421
C18	H39	1.100263
C19	H42	1.086568
C19	H41	1.086523
C20	H43	1.093359
C20	H44	1.093066
C20	C21	1.521526
C21	H45	1.091649
C21	H46	1.088788
C21	H47	1.089987

Total SCF energy

	Value	Units
Total Energy	-1328.97088748	Eh
Nuclear Repulsion	1936.67041697	Eh
Electronic Energy	-3265.64130445	Eh
One Electron Energy	-5664.25156613	Eh
Two Electron Energy	2398.61026168	Eh
Potential Energy	-2653.26660153	Eh
Kinetic Energy	1324.29571405	Eh
Virial Ratio	2.00353031
Dispersion correction	-0.025850985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.50695	-20.94272	-0.43577
y	11.77640	-10.80402	0.97239
z	-7.48236	7.43142	-0.05093
μ [Debye]			2.71155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97088748	Eh
Final Single Point Energy	-1328.99673846
Nuclear Repulsion	1936.67041697	Eh
Dispersion correction	-0.025850985	Eh

Report data

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