pretilachlor_CONF783_gas

Title:	pretilachlor_CONF783_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366484
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_CONF783_gas
Cl	-2.758437	-2.290424	1.121211
O	2.681659	0.275921	-0.877750
O	0.513379	-3.077051	0.607160
N	0.056846	-1.016329	-0.194910
C	-0.608532	0.239447	-0.085768
C	-1.701356	0.495221	-0.927972
C	-0.142474	1.202998	0.816763
C	0.916632	-1.251198	-1.348509
C	-2.197262	-0.536991	-1.910298
C	1.014783	0.972516	1.755753
C	2.397937	-1.078484	-1.084428
C	-2.307990	1.743591	-0.859800
C	-0.783166	2.437806	0.849663
C	-0.107557	-2.038936	0.686879
C	-1.852008	2.710845	0.018309
C	-3.707042	-0.549727	-2.114658
C	0.650065	1.153069	3.228103
C	4.037055	0.526778	-0.619658
C	-1.152684	-1.855402	1.774918
C	4.260839	2.019794	-0.487603
C	3.871938	2.803678	-1.733048
H	0.746895	-2.264696	-1.714637
H	0.614546	-0.562648	-2.138197
H	-1.888168	-1.529914	-1.586294
H	-1.706640	-0.372188	-2.875916
H	1.446075	-0.015633	1.609510
H	1.809966	1.675686	1.498049
H	2.703156	-1.693282	-0.227602
H	2.944879	-1.462654	-1.959897
H	-3.150650	1.966976	-1.500268
H	-0.429033	3.201365	1.531606
H	-2.332688	3.679847	0.052326
H	-4.227269	-0.660401	-1.163855
H	-3.990603	-1.387688	-2.750906
H	-4.075185	0.355049	-2.597772
H	0.292391	2.159940	3.442172
H	1.519391	0.974833	3.861288
H	-0.131447	0.461116	3.543768
H	4.358354	0.013920	0.299554
H	4.663647	0.131656	-1.435390
H	-1.226298	-0.842157	2.157898
H	-0.929779	-2.542551	2.586723
H	3.707027	2.394824	0.377287
H	5.318861	2.176593	-0.261687
H	4.098017	3.863217	-1.614613
H	2.807858	2.711335	-1.943913
H	4.417351	2.448052	-2.609149

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	1.787462
O2	C18	1.402369
O2	C11	1.399152
O3	C14	1.212270
N4	C14	1.360259
N4	C5	1.425347
N4	C8	1.457802
C5	C6	1.403208
C5	C7	1.400072
C6	C12	1.389633
C6	C9	1.508757
C7	C13	1.391517
C7	C10	1.508001
C8	C11	1.514541
C8	H23	1.090396
C8	H22	1.090889
C9	H25	1.095577
C9	C16	1.523601
C9	H24	1.089226
C10	C17	1.527558
C10	H27	1.092326
C10	H26	1.088043
C11	H28	1.097855
C11	H29	1.101444
C12	C15	1.383682
C12	H30	1.081747
C13	C15	1.381348
C13	H31	1.083272
C14	C19	1.519804
C15	H32	1.082209
C16	H33	1.089455
C16	H34	1.089677
C16	H35	1.089747
C17	H36	1.089746
C17	H37	1.090146
C17	H38	1.090506
C18	C20	1.515459
C18	H39	1.100549
C18	H40	1.101888
C19	H42	1.086687
C19	H41	1.085706
C20	H44	1.093176
C20	C21	1.522121
C20	H43	1.093339
C21	H45	1.089845
C21	H46	1.088695
C21	H47	1.091558

Total SCF energy

	Value	Units
Total Energy	-1328.97314789	Eh
Nuclear Repulsion	1991.72869756	Eh
Electronic Energy	-3320.70184545	Eh
One Electron Energy	-5774.68294196	Eh
Two Electron Energy	2453.98109651	Eh
Potential Energy	-2653.27773459	Eh
Kinetic Energy	1324.30458669	Eh
Virial Ratio	2.00352529
Dispersion correction	-0.027552821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.83619	-19.31873	0.51746
y	18.26218	-17.05476	1.20742
z	-6.79535	6.64516	-0.15019
μ [Debye]			3.36075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97314789	Eh
Final Single Point Energy	-1329.00070071
Nuclear Repulsion	1991.72869756	Eh
Dispersion correction	-0.027552821	Eh

Report data

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