pretilachlor_CONF1107_octanol

Title:	pretilachlor_CONF1107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366438
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_CONF1107_octanol
Cl	-1.220726	-0.978472	3.087668
O	2.698893	-0.294827	-1.362212
O	1.864725	-1.222540	1.527503
N	0.479635	0.264647	0.531409
C	-0.831358	0.653864	0.123653
C	-1.436786	0.035024	-0.977644
C	-1.462119	1.699999	0.819578
C	1.576045	1.160713	0.174263
C	-0.795426	-1.093209	-1.746767
C	-0.799637	2.376624	1.994189
C	2.104591	0.968269	-1.230144
C	-2.703722	0.471103	-1.362122
C	-2.714407	2.115728	0.383426
C	0.738339	-0.870912	1.219569
C	-3.333437	1.505185	-0.696303
C	-0.713242	-0.841569	-3.248998
C	-1.751967	2.861811	3.078391
C	3.217527	-0.527402	-2.652793
C	-0.446380	-1.717684	1.650218
C	3.797668	-1.924057	-2.726028
C	2.777703	-3.026660	-2.485294
H	1.217477	2.188269	0.248171
H	2.378225	1.054603	0.904225
H	-1.372101	-2.007284	-1.572485
H	0.206408	-1.296952	-1.373355
H	-0.074297	1.700184	2.446477
H	-0.218296	3.230283	1.629040
H	1.293310	1.102761	-1.959999
H	2.832928	1.769680	-1.422376
H	-3.201535	-0.005730	-2.197733
H	-3.224079	2.922876	0.893128
H	-4.313631	1.836848	-1.014725
H	-0.212911	-1.674770	-3.744033
H	-0.148854	0.064464	-3.472576
H	-1.697580	-0.739970	-3.706247
H	-2.402160	3.668339	2.739266
H	-1.182356	3.249194	3.923980
H	-2.384036	2.053269	3.447543
H	2.428742	-0.409821	-3.410806
H	3.995475	0.212285	-2.889639
H	-0.081980	-2.698031	1.943440
H	-1.212668	-1.840733	0.890662
H	4.236085	-2.039424	-3.720758
H	4.624763	-2.014546	-2.016404
H	1.942736	-2.953102	-3.185049
H	2.370902	-2.995339	-1.474646
H	3.228920	-4.010447	-2.620354

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	1.792291
O2	C18	1.410203
O2	C11	1.402158
O3	C14	1.219513
N4	C8	1.460343
N4	C14	1.352770
N4	C5	1.427045
C5	C7	1.405905
C5	C6	1.400843
C6	C12	1.393957
C6	C9	1.508576
C7	C13	1.389707
C7	C10	1.508779
C8	C11	1.512863
C8	H22	1.090828
C8	H23	1.089769
C9	H24	1.094743
C9	C16	1.525377
C9	H25	1.088402
C10	H27	1.095456
C10	C17	1.522443
C10	H26	1.090070
C11	H28	1.099524
C11	H29	1.099858
C12	H30	1.083251
C12	C15	1.381731
C13	H31	1.082150
C13	C15	1.386281
C14	C19	1.518565
C15	H32	1.082669
C16	H34	1.090604
C16	H33	1.090695
C16	H35	1.090101
C17	H37	1.090662
C17	H36	1.090066
C17	H38	1.090653
C18	H40	1.099289
C18	H39	1.100269
C18	C20	1.514124
C19	H42	1.085939
C19	H41	1.086208
C20	H44	1.093545
C20	H43	1.093164
C20	C21	1.521189
C21	H47	1.090722
C21	H45	1.091896
C21	H46	1.089898

Solvation input


CPCM Dielectric	-0.02999465Eh
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	-1328.99808671	Eh
Nuclear Repulsion	1996.32875482	Eh
Electronic Energy	-3325.32684153	Eh
One Electron Energy	-5784.53249032	Eh
Two Electron Energy	2459.20564879	Eh
Potential Energy	-2653.24485457	Eh
Kinetic Energy	1324.24676786	Eh
Virial Ratio	2.00358794
Dispersion correction	-0.028255394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27635	-10.30383	-1.02748
y	2.27949	-1.13633	1.14315
z	-24.04695	22.04234	-2.00461
μ [Debye]			6.42073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99808671	Eh
Final Single Point Energy	-1329.0263421
CPCM Dielectric	-0.02999465	Eh
Nuclear Repulsion	1996.32875482	Eh
Dispersion correction	-0.028255394	Eh

Report data

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