pretilachlor_CONF848_octanol

Title:	pretilachlor_CONF848_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366298
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_CONF848_octanol
Cl	-3.021643	-2.693041	1.378836
O	2.473190	0.472335	-1.008006
O	-0.011817	-3.087733	1.234843
N	0.156999	-1.100135	0.189362
C	-0.318289	0.228701	-0.031446
C	-1.205621	0.474903	-1.085292
C	0.146334	1.261766	0.790774
C	1.363083	-1.586378	-0.494402
C	-1.722717	-0.614858	-1.988236
C	1.116309	1.035086	1.918714
C	1.892072	-0.672215	-1.572440
C	-1.627508	1.785587	-1.299981
C	-0.311146	2.552959	0.551534
C	-0.450260	-1.968006	1.024986
C	-1.189365	2.816484	-0.487292
C	-3.240769	-0.764795	-1.936971
C	0.459059	1.129288	3.292604
C	2.698800	1.503477	-1.941365
C	-1.720368	-1.513185	1.722000
C	3.246463	2.724259	-1.231939
C	4.565930	2.482779	-0.515038
H	2.151423	-1.775570	0.238521
H	1.133598	-2.543341	-0.965840
H	-1.262524	-1.571594	-1.742084
H	-1.423996	-0.389573	-3.015847
H	1.613013	0.070652	1.821119
H	1.902845	1.790667	1.852884
H	2.635919	-1.245478	-2.142865
H	1.098921	-0.409083	-2.284061
H	-2.305727	1.999433	-2.117618
H	0.039990	3.364750	1.178185
H	-1.525669	3.829687	-0.668398
H	-3.750371	0.144513	-2.256884
H	-3.584878	-1.003793	-0.930754
H	-3.564808	-1.570519	-2.596923
H	-0.310098	0.368001	3.425084
H	-0.009781	2.101981	3.446926
H	1.199043	0.991191	4.081821
H	3.404387	1.172984	-2.718275
H	1.761980	1.763211	-2.454282
H	-2.080870	-0.533063	1.428641
H	-1.553498	-1.517945	2.798322
H	3.373623	3.504614	-1.986374
H	2.498863	3.101088	-0.528199
H	4.467507	1.752988	0.288329
H	4.942401	3.404824	-0.071542
H	5.330116	2.116231	-1.203718

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	1.789731
O2	C11	1.402241
O2	C18	1.409011
O3	C14	1.220680
N4	C8	1.469219
N4	C14	1.349159
N4	C5	1.428447
C5	C7	1.399694
C5	C6	1.399487
C6	C12	1.393547
C6	C9	1.506743
C7	C10	1.504820
C7	C13	1.390577
C8	H22	1.092909
C8	C11	1.509202
C8	H23	1.091190
C9	H25	1.093605
C9	C16	1.526300
C9	H24	1.089822
C10	C17	1.525918
C10	H26	1.089207
C10	H27	1.092646
C11	H28	1.098783
C11	H29	1.097603
C12	C15	1.383901
C12	H30	1.083624
C13	C15	1.385595
C13	H31	1.083971
C14	C19	1.518507
C15	H32	1.082811
C16	H34	1.089956
C16	H35	1.090747
C16	H33	1.090358
C17	H38	1.090647
C17	H36	1.090280
C17	H37	1.090760
C18	C20	1.514440
C18	H40	1.099171
C18	H39	1.100303
C19	H42	1.089191
C19	H41	1.084740
C20	H43	1.092838
C20	H44	1.093689
C20	C21	1.520938
C21	H47	1.092070
C21	H45	1.089808
C21	H46	1.090223

Solvation input


CPCM Dielectric	-0.02799133Eh
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	-1328.99516054	Eh
Nuclear Repulsion	2005.80431007	Eh
Electronic Energy	-3334.79947061	Eh
One Electron Energy	-5802.81315634	Eh
Two Electron Energy	2468.01368572	Eh
Potential Energy	-2653.25645618	Eh
Kinetic Energy	1324.26129564	Eh
Virial Ratio	2.00357472
Dispersion correction	-0.029405356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.62722	-19.15210	0.47512
y	21.54166	-19.02060	2.52106
z	-9.16211	7.87456	-1.28755
μ [Debye]			7.29601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99516054	Eh
Final Single Point Energy	-1329.0245659
CPCM Dielectric	-0.02799133	Eh
Nuclear Repulsion	2005.80431007	Eh
Dispersion correction	-0.029405356	Eh

Report data

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