pretilachlor_CONF419_octanol

Title:	pretilachlor_CONF419_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366341
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_CONF419_octanol
Cl	-1.992449	-1.612920	2.628302
O	3.047700	0.412557	-1.715640
O	0.833390	-2.349667	0.810252
N	-0.033523	-0.352450	0.223412
C	-1.153969	0.510591	0.023746
C	-1.904234	0.428587	-1.158708
C	-1.438330	1.471022	1.004933
C	1.296824	0.189634	-0.036709
C	-1.631972	-0.584827	-2.243524
C	-0.638022	1.617294	2.273228
C	1.778226	-0.128458	-1.450833
C	-2.948982	1.332719	-1.336169
C	-2.497828	2.346274	0.787256
C	-0.139055	-1.627667	0.655938
C	-3.246272	2.282956	-0.375155
C	-2.858738	-1.396469	-2.648620
C	0.164928	2.915351	2.315154
C	4.128965	-0.297477	-1.145465
C	-1.524370	-2.151470	0.984556
C	5.425471	0.206558	-1.744822
C	6.629063	-0.507823	-1.149958
H	1.253440	1.271168	0.091139
H	1.989029	-0.195787	0.712436
H	-0.841628	-1.272079	-1.944880
H	-1.248608	-0.059186	-3.123502
H	-1.327294	1.601880	3.121141
H	0.031267	0.769938	2.417010
H	1.771836	-1.213382	-1.619159
H	1.093889	0.319959	-2.174853
H	-3.536147	1.297099	-2.245546
H	-2.737847	3.086758	1.541441
H	-4.063830	2.974769	-0.533325
H	-3.645666	-0.774228	-3.075049
H	-3.284278	-1.933770	-1.799403
H	-2.587442	-2.135443	-3.403902
H	0.730264	2.985325	3.245673
H	-0.481696	3.791901	2.258621
H	0.876863	2.977172	1.491057
H	4.156226	-0.173422	-0.054607
H	4.021175	-1.374308	-1.339625
H	-1.492663	-3.238042	0.992506
H	-2.299811	-1.824128	0.297091
H	5.405849	0.060521	-2.828296
H	5.512897	1.282845	-1.572038
H	6.697689	-0.349380	-0.072061
H	7.557637	-0.146929	-1.593134
H	6.582054	-1.584782	-1.322272

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	1.791936
O2	C11	1.405128
O2	C18	1.413641
O3	C14	1.220961
N4	C14	1.350701
N4	C8	1.459911
N4	C5	1.428323
C5	C6	1.402790
C5	C7	1.402147
C6	C12	1.392999
C6	C9	1.509291
C7	C13	1.391397
C7	C10	1.506805
C8	C11	1.527310
C8	H22	1.089928
C8	H23	1.090374
C9	H24	1.089104
C9	H25	1.094362
C9	C16	1.525720
C10	H26	1.092836
C10	C17	1.526905
C10	H27	1.089327
C11	H29	1.092520
C11	H28	1.097923
C12	C15	1.383792
C12	H30	1.083050
C13	H31	1.083845
C13	C15	1.383971
C14	C19	1.517055
C15	H32	1.082601
C16	H35	1.090933
C16	H33	1.090083
C16	H34	1.091305
C17	H36	1.091039
C17	H38	1.090784
C17	H37	1.090715
C18	H39	1.098228
C18	H40	1.099492
C18	C20	1.514664
C19	H41	1.087064
C19	H42	1.086770
C20	H43	1.093448
C20	H44	1.093568
C20	C21	1.520801
C21	H47	1.091670
C21	H46	1.090367
C21	H45	1.091639

Solvation input


CPCM Dielectric	-0.02688158Eh
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	-1328.99609094	Eh
Nuclear Repulsion	1930.19821558	Eh
Electronic Energy	-3259.19430652	Eh
One Electron Energy	-5651.44120285	Eh
Two Electron Energy	2392.24689633	Eh
Potential Energy	-2653.22835599	Eh
Kinetic Energy	1324.23226506	Eh
Virial Ratio	2.00359742
Dispersion correction	-0.025596581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.28137	-22.16885	-0.88748
y	8.45879	-7.61621	0.84258
z	-15.75692	14.87817	-0.87876
μ [Debye]			3.82941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99609094	Eh
Final Single Point Energy	-1329.02168752
CPCM Dielectric	-0.02688158	Eh
Nuclear Repulsion	1930.19821558	Eh
Dispersion correction	-0.025596581	Eh

Report data

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