pretilachlor_CONF249_octanol

Title:	pretilachlor_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366371
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_CONF249_octanol
Cl	-2.858769	-2.236795	1.431337
O	2.673002	0.264510	-0.739328
O	0.408082	-2.998119	0.919940
N	-0.064222	-0.974810	0.040085
C	-0.839645	0.225064	0.057427
C	-1.938974	0.331290	-0.806090
C	-0.499675	1.263438	0.935654
C	0.834238	-1.235752	-1.083328
C	-2.327226	-0.742189	-1.788924
C	0.673780	1.186058	1.879671
C	2.312317	-1.094307	-0.777815
C	-2.706110	1.491329	-0.762853
C	-1.305064	2.399770	0.954542
C	-0.222407	-1.952761	0.959726
C	-2.399604	2.515740	0.115488
C	-2.066372	-0.328397	-3.235383
C	1.579083	2.411792	1.814376
C	4.030799	0.460829	-0.403610
C	-1.251319	-1.745759	2.055894
C	4.476096	1.848132	-0.817808
C	4.369374	2.096610	-2.314906
H	0.654879	-2.245593	-1.455368
H	0.573141	-0.552783	-1.891131
H	-3.392557	-0.953866	-1.669332
H	-1.812092	-1.678641	-1.577371
H	0.299876	1.072680	2.902539
H	1.266334	0.294144	1.681818
H	2.567398	-1.603712	0.160096
H	2.865728	-1.611550	-1.575664
H	-3.566660	1.582003	-1.415777
H	-1.076518	3.204898	1.642062
H	-3.017488	3.403998	0.151247
H	-2.641920	0.556950	-3.509405
H	-2.349539	-1.128510	-3.921022
H	-1.013408	-0.101592	-3.408259
H	1.908789	2.606875	0.794269
H	2.466839	2.262148	2.430328
H	1.082619	3.311901	2.177994
H	4.183151	0.315679	0.675063
H	4.659730	-0.284212	-0.912709
H	-1.337554	-0.725944	2.418371
H	-1.009531	-2.400399	2.889413
H	3.909434	2.604501	-0.268049
H	5.516147	1.959810	-0.499282
H	4.766709	3.078111	-2.578015
H	3.336372	2.061063	-2.663311
H	4.935950	1.353215	-2.880374

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	1.793065
O2	C11	1.406399
O2	C18	1.412395
O3	C14	1.221422
N4	C14	1.351721
N4	C5	1.428733
N4	C8	1.461977
C5	C6	1.401952
C5	C7	1.401814
C6	C12	1.391423
C6	C9	1.506340
C7	C13	1.392932
C7	C10	1.508029
C8	C11	1.515936
C8	H23	1.089571
C8	H22	1.091037
C9	C16	1.526929
C9	H25	1.089523
C9	H24	1.092721
C10	C17	1.525208
C10	H27	1.088934
C10	H26	1.094951
C11	H28	1.097377
C11	H29	1.100167
C12	C15	1.383780
C12	H30	1.084010
C13	C15	1.384008
C13	H31	1.083120
C14	C19	1.517595
C15	H32	1.082618
C16	H35	1.090899
C16	H34	1.091084
C16	H33	1.090955
C17	H36	1.089670
C17	H38	1.090363
C17	H37	1.090826
C18	H39	1.099006
C18	H40	1.099919
C18	C20	1.514747
C19	H42	1.087092
C19	H41	1.085748
C20	H44	1.093452
C20	C21	1.521326
C20	H43	1.093359
C21	H46	1.090753
C21	H45	1.091075
C21	H47	1.092428

Solvation input


CPCM Dielectric	-0.02554272Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99737864	Eh
Nuclear Repulsion	1979.96712470	Eh
Electronic Energy	-3308.96450334	Eh
One Electron Energy	-5751.71627765	Eh
Two Electron Energy	2442.75177432	Eh
Potential Energy	-2653.22864258	Eh
Kinetic Energy	1324.23126394	Eh
Virial Ratio	2.00359916
Dispersion correction	-0.027424662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.91650	-25.34335	0.57315
y	19.10267	-17.54835	1.55433
z	-13.69242	13.56970	-0.12273
μ [Debye]			4.22237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99737864	Eh
Final Single Point Energy	-1329.0248033
CPCM Dielectric	-0.02554272	Eh
Nuclear Repulsion	1979.9671247	Eh
Dispersion correction	-0.027424662	Eh

Report data

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