pretilachlor_CONF1723_octanol

Title:	pretilachlor_CONF1723_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366386
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_CONF1723_octanol
Cl	-1.661812	-3.306894	1.975786
O	3.042399	0.162745	-1.824461
O	0.759132	-2.096136	0.969950
N	-0.049704	-0.132718	0.212669
C	-1.137091	0.781391	0.072416
C	-1.941733	0.741731	-1.074608
C	-1.341949	1.737614	1.077361
C	1.282301	0.317336	-0.178103
C	-1.772478	-0.290008	-2.161516
C	-0.494168	1.810719	2.319957
C	1.726791	-0.237788	-1.530181
C	-2.946701	1.698081	-1.204314
C	-2.363978	2.666326	0.910349
C	-0.179367	-1.338495	0.812660
C	-3.156486	2.653719	-0.225165
C	-3.037767	-1.098978	-2.431790
C	0.480380	2.985693	2.300570
C	4.039797	-0.681403	-1.283385
C	-1.582614	-1.665958	1.300758
C	5.401225	-0.059027	-1.512456
C	5.586398	1.282055	-0.817877
H	1.263136	1.405420	-0.229961
H	1.995590	0.046688	0.602710
H	-0.964581	-0.976991	-1.915947
H	-1.469598	0.215030	-3.083240
H	-1.154496	1.915134	3.184454
H	0.060399	0.884935	2.474101
H	1.629324	-1.330050	-1.552100
H	1.086402	0.162089	-2.319481
H	-3.572560	1.696714	-2.088675
H	-2.539312	3.407344	1.681775
H	-3.943020	3.387931	-0.345585
H	-3.373275	-1.627556	-1.538073
H	-2.850339	-1.845317	-3.204806
H	-3.862109	-0.474531	-2.777087
H	1.070285	3.009076	3.217860
H	-0.045022	3.938390	2.221733
H	1.175566	2.921345	1.462987
H	3.887307	-0.841977	-0.207553
H	3.993257	-1.670178	-1.760151
H	-2.312639	-1.601093	0.495702
H	-1.886089	-0.966273	2.080068
H	6.147257	-0.769374	-1.146629
H	5.580073	0.044356	-2.586729
H	4.895872	2.036819	-1.195460
H	6.597330	1.663539	-0.968286
H	5.426616	1.195149	0.259092

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	1.776121
O2	C11	1.406361
O2	C18	1.414267
O3	C14	1.216364
N4	C8	1.459277
N4	C14	1.353034
N4	C5	1.427472
C5	C7	1.402228
C5	C6	1.401672
C6	C12	1.393338
C6	C9	1.508145
C7	C10	1.506028
C7	C13	1.391022
C8	H22	1.089488
C8	H23	1.091650
C8	C11	1.527694
C9	H25	1.093789
C9	H24	1.088553
C9	C16	1.525922
C10	H26	1.092836
C10	C17	1.526658
C10	H27	1.090129
C11	H29	1.092243
C11	H28	1.096821
C12	C15	1.384192
C12	H30	1.083419
C13	H31	1.083950
C13	C15	1.384782
C14	C19	1.521372
C15	H32	1.082684
C16	H33	1.091188
C16	H34	1.090736
C16	H35	1.090277
C17	H36	1.090851
C17	H38	1.090399
C17	H37	1.090823
C18	C20	1.514368
C18	H39	1.098386
C18	H40	1.098703
C19	H42	1.090404
C19	H41	1.088696
C20	H43	1.093154
C20	H44	1.093955
C20	C21	1.521588
C21	H47	1.092220
C21	H45	1.090442
C21	H46	1.090934

Solvation input


CPCM Dielectric	-0.02916272Eh
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	-1328.99787243	Eh
Nuclear Repulsion	1917.21557748	Eh
Electronic Energy	-3246.21344991	Eh
One Electron Energy	-5625.22822653	Eh
Two Electron Energy	2379.01477662	Eh
Potential Energy	-2653.23728631	Eh
Kinetic Energy	1324.23941388	Eh
Virial Ratio	2.00359335
Dispersion correction	-0.025220477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.01339	-19.07040	-1.05701
y	19.13279	-17.20923	1.92356
z	-11.81249	11.36741	-0.44508
μ [Debye]			5.69240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99787243	Eh
Final Single Point Energy	-1329.02309291
CPCM Dielectric	-0.02916272	Eh
Nuclear Repulsion	1917.21557748	Eh
Dispersion correction	-0.025220477	Eh

Report data

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