pretilachlor_CONF1481_octanol

Title:	pretilachlor_CONF1481_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366411
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_CONF1481_octanol
Cl	-0.294647	-2.167705	2.616527
O	2.558084	-0.060001	-0.816948
O	0.596279	-2.547822	-0.287148
N	-0.361262	-0.557293	-0.777407
C	-1.287741	0.484469	-0.467571
C	-2.474402	0.561494	-1.209859
C	-0.989337	1.417142	0.534943
C	0.473445	-0.362626	-1.960362
C	-2.870833	-0.478451	-2.224938
C	0.249331	1.336213	1.391175
C	1.679675	0.523478	-1.741107
C	-3.353380	1.606506	-0.947974
C	-1.910205	2.434904	0.777215
C	-0.230484	-1.686406	-0.044298
C	-3.075670	2.538164	0.038902
C	-3.836836	-1.505722	-1.640358
C	1.056162	2.630100	1.428226
C	3.716015	0.714106	-0.597625
C	-1.205623	-1.886471	1.104440
C	4.549768	0.087694	0.499697
C	5.817597	0.889179	0.753652
H	0.780186	-1.335250	-2.342776
H	-0.133790	0.107916	-2.734984
H	-2.004906	-1.001317	-2.628602
H	-3.349279	0.019049	-3.071362
H	-0.050213	1.075937	2.410565
H	0.899377	0.530040	1.059379
H	2.165744	0.660768	-2.718026
H	1.361763	1.521632	-1.408113
H	-4.271570	1.682172	-1.518876
H	-1.711333	3.156688	1.559996
H	-3.773129	3.341801	0.238445
H	-4.119183	-2.240216	-2.395708
H	-4.751046	-1.033676	-1.278080
H	-3.388685	-2.046014	-0.805580
H	1.357208	2.943205	0.427888
H	1.961622	2.491471	2.020548
H	0.499228	3.452361	1.878137
H	4.306328	0.785976	-1.523360
H	3.445233	1.742439	-0.318172
H	-1.788943	-2.784374	0.901010
H	-1.890788	-1.064773	1.281688
H	3.958281	0.028589	1.417687
H	4.807963	-0.937851	0.222354
H	6.417722	0.438268	1.544231
H	5.589878	1.912098	1.059779
H	6.442747	0.944632	-0.139686

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	1.787562
O2	C18	1.410017
O2	C11	1.402184
O3	C14	1.218421
N4	C14	1.352571
N4	C5	1.428156
N4	C8	1.460826
C5	C7	1.401413
C5	C6	1.401816
C6	C9	1.506329
C6	C12	1.390409
C7	C13	1.393748
C7	C10	1.507973
C8	C11	1.512694
C8	H22	1.089187
C8	H23	1.090955
C9	H25	1.092177
C9	C16	1.526493
C9	H24	1.089111
C10	H26	1.093904
C10	C17	1.525284
C10	H27	1.087457
C11	H28	1.099765
C11	H29	1.099211
C12	H30	1.083848
C12	C15	1.385292
C13	H31	1.083175
C13	C15	1.383502
C14	C19	1.520040
C15	H32	1.082635
C16	H35	1.090692
C16	H34	1.090804
C16	H33	1.090759
C17	H37	1.090835
C17	H38	1.090279
C17	H36	1.090568
C18	H40	1.099493
C18	H39	1.100282
C18	C20	1.513820
C19	H42	1.084461
C19	H41	1.089897
C20	H44	1.093310
C20	H43	1.093643
C20	C21	1.521270
C21	H46	1.091757
C21	H47	1.091760
C21	H45	1.090177

Solvation input


CPCM Dielectric	-0.03306241Eh
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	-1328.99869255	Eh
Nuclear Repulsion	1972.34824571	Eh
Electronic Energy	-3301.34693826	Eh
One Electron Energy	-5736.45384103	Eh
Two Electron Energy	2435.10690278	Eh
Potential Energy	-2653.24832554	Eh
Kinetic Energy	1324.24963300	Eh
Virial Ratio	2.00358623
Dispersion correction	-0.027236968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.15464	-13.49740	-1.34277
y	16.37902	-14.02439	2.35463
z	-10.38273	9.21495	-1.16778
μ [Debye]			7.50198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99869255	Eh
Final Single Point Energy	-1329.02592951
CPCM Dielectric	-0.03306241	Eh
Nuclear Repulsion	1972.34824571	Eh
Dispersion correction	-0.027236968	Eh

Report data

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