pretilachlor_CONF7_gas

Title:	pretilachlor_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366504
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_CONF7_gas
Cl	-2.122639	-2.465140	1.499266
O	2.688691	0.531580	-0.709722
O	1.173129	-2.350687	0.439200
N	-0.061437	-0.595183	-0.295155
C	-1.076939	0.376967	-0.055474
C	-2.320600	0.225809	-0.684228
C	-0.818391	1.471282	0.783566
C	0.643132	-0.536785	-1.566681
C	-2.651007	-0.928713	-1.593546
C	0.490972	1.665017	1.508339
C	1.668845	0.585795	-1.659471
C	-3.301729	1.182785	-0.454952
C	-1.835754	2.397894	0.991061
C	0.272164	-1.557962	0.608422
C	-3.066759	2.261146	0.377634
C	-2.868110	-0.495595	-3.042550
C	1.153403	3.011264	1.229313
C	3.666013	-0.461026	-0.927558
C	-0.577710	-1.644907	1.867898
C	4.789907	-0.266086	0.068917
C	5.496627	1.075689	-0.060326
H	1.101941	-1.507566	-1.747986
H	-0.086432	-0.377908	-2.364449
H	-3.560616	-1.407557	-1.223543
H	-1.880168	-1.696332	-1.545604
H	0.308617	1.577374	2.584851
H	1.199868	0.881373	1.252247
H	2.074198	0.580579	-2.683487
H	1.165919	1.547585	-1.526307
H	-4.272254	1.067021	-0.922806
H	-1.660579	3.237669	1.652254
H	-3.846595	2.989623	0.557135
H	-3.695030	0.208823	-3.133311
H	-3.097194	-1.354734	-3.673216
H	-1.984396	-0.006852	-3.454863
H	0.535284	3.851516	1.545289
H	1.363815	3.135457	0.167883
H	2.101363	3.081237	1.761902
H	3.243453	-1.464785	-0.812083
H	4.060185	-0.382830	-1.953290
H	-0.818093	-0.681823	2.310373
H	-0.045018	-2.256265	2.590838
H	4.393355	-0.390954	1.079672
H	5.505028	-1.079373	-0.078429
H	4.817201	1.905029	0.128682
H	5.909973	1.208649	-1.061586
H	6.322302	1.154969	0.646837

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	1.787590
O2	C11	1.394650
O2	C18	1.409921
O3	C14	1.211935
N4	C14	1.361868
N4	C5	1.426102
N4	C8	1.454856
C5	C7	1.402983
C5	C6	1.401739
C6	C12	1.389599
C6	C9	1.506303
C7	C13	1.391651
C7	C10	1.509060
C8	C11	1.523444
C8	H22	1.088941
C8	H23	1.092675
C9	C16	1.527854
C9	H25	1.088912
C9	H24	1.092512
C10	H26	1.095360
C10	C17	1.526123
C10	H27	1.087297
C11	H29	1.093484
C11	H28	1.101339
C12	H30	1.083609
C12	C15	1.382488
C13	H31	1.083090
C13	C15	1.382160
C14	C19	1.521882
C15	H32	1.082148
C16	H34	1.090110
C16	H35	1.090790
C16	H33	1.090064
C17	H38	1.089576
C17	H36	1.089924
C17	H37	1.089188
C18	H39	1.095182
C18	H40	1.101641
C18	C20	1.514629
C19	H42	1.086352
C19	H41	1.086784
C20	H43	1.092919
C20	H44	1.092952
C20	C21	1.522011
C21	H47	1.090002
C21	H45	1.088645
C21	H46	1.091355

Total SCF energy

	Value	Units
Total Energy	-1328.97401610	Eh
Nuclear Repulsion	1993.81328094	Eh
Electronic Energy	-3322.78729704	Eh
One Electron Energy	-5778.92637602	Eh
Two Electron Energy	2456.13907898	Eh
Potential Energy	-2653.27299190	Eh
Kinetic Energy	1324.29897579	Eh
Virial Ratio	2.00353020
Dispersion correction	-0.027899446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.80765	-21.12435	-0.31670
y	17.01868	-16.03210	0.98658
z	-11.55778	11.13293	-0.42485
μ [Debye]			2.84651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9740161	Eh
Final Single Point Energy	-1329.00191555
Nuclear Repulsion	1993.81328094	Eh
Dispersion correction	-0.027899446	Eh

Report data

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