pretilachlor_CONF81_gas

Title:	pretilachlor_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366479
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_CONF81_gas
Cl	0.484560	-1.747751	2.924130
O	2.496267	0.620757	-1.104673
O	0.971218	-2.248329	0.018767
N	-0.240014	-0.440005	-0.608692
C	-1.297425	0.485644	-0.361786
C	-2.569368	0.201024	-0.880572
C	-1.057655	1.661625	0.362522
C	0.402293	-0.387969	-1.914820
C	-2.878137	-1.057022	-1.652150
C	0.273336	1.997200	0.986007
C	1.464826	0.700428	-2.037828
C	-3.594494	1.115984	-0.671431
C	-2.113514	2.551948	0.538179
C	0.124662	-1.419884	0.264714
C	-3.370546	2.288316	0.027404
C	-3.191167	-0.793886	-3.124407
C	0.220907	2.073431	2.511603
C	3.444158	-0.400811	-1.321209
C	-0.643846	-1.479791	1.578234
C	4.492490	-0.333695	-0.228391
C	3.933681	-0.565251	1.169408
H	0.817817	-1.370982	-2.131390
H	-0.360100	-0.188964	-2.671726
H	-3.741558	-1.544081	-1.190977
H	-2.058842	-1.772030	-1.579455
H	1.037957	1.283497	0.689836
H	0.603597	2.964069	0.595648
H	1.848105	0.673020	-3.070118
H	0.996949	1.679483	-1.903025
H	-4.584258	0.900630	-1.056739
H	-1.941994	3.468982	1.088951
H	-4.177470	2.993194	0.179309
H	-3.407937	-1.726284	-3.645614
H	-2.354183	-0.316037	-3.633681
H	-4.056197	-0.141052	-3.240809
H	-0.040920	1.114368	2.956581
H	-0.501778	2.811136	2.861016
H	1.196655	2.355058	2.906979
H	2.974374	-1.390471	-1.311239
H	3.918901	-0.269109	-2.305258
H	-1.323288	-2.331918	1.537123
H	-1.227490	-0.592412	1.800902
H	5.245827	-1.093278	-0.453975
H	5.006167	0.630355	-0.276517
H	4.735121	-0.580384	1.908481
H	3.399410	-1.512875	1.233935
H	3.237339	0.220899	1.458766

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	1.776665
O2	C11	1.393196
O2	C18	1.410314
O3	C14	1.209739
N4	C14	1.362347
N4	C5	1.426852
N4	C8	1.456446
C5	C6	1.402849
C5	C7	1.401800
C6	C12	1.389883
C6	C9	1.507763
C7	C13	1.392253
C7	C10	1.507608
C8	H22	1.088980
C8	C11	1.526013
C8	H23	1.092590
C9	H25	1.089846
C9	C16	1.527995
C9	H24	1.093345
C10	H27	1.093750
C10	H26	1.087076
C10	C17	1.528399
C11	H28	1.101488
C11	H29	1.093448
C12	C15	1.383071
C12	H30	1.083731
C13	H31	1.083384
C13	C15	1.382216
C14	C19	1.523000
C15	H32	1.082153
C16	H35	1.089963
C16	H33	1.089960
C16	H34	1.090065
C17	H38	1.089826
C17	H37	1.090216
C17	H36	1.089202
C18	H40	1.100490
C18	C20	1.515835
C18	H39	1.095547
C19	H42	1.085202
C19	H41	1.090620
C20	C21	1.523065
C20	H43	1.093330
C20	H44	1.093422
C21	H46	1.089771
C21	H45	1.090305
C21	H47	1.089336

Total SCF energy

	Value	Units
Total Energy	-1328.97200402	Eh
Nuclear Repulsion	2006.56282874	Eh
Electronic Energy	-3335.53483276	Eh
One Electron Energy	-5804.49433339	Eh
Two Electron Energy	2468.95950062	Eh
Potential Energy	-2653.26799888	Eh
Kinetic Energy	1324.29599486	Eh
Virial Ratio	2.00353094
Dispersion correction	-0.028992651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.45167	-5.71887	-1.26720
y	8.79871	-7.99252	0.80619
z	-13.46433	12.46265	-1.00168
μ [Debye]			4.58870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97200402	Eh
Final Single Point Energy	-1329.00099667
Nuclear Repulsion	2006.56282874	Eh
Dispersion correction	-0.028992651	Eh

Report data

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