pretilachlor_CONF1045_octanol

Title:	pretilachlor_CONF1045_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366445
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_CONF1045_octanol
Cl	-1.893601	-3.169817	1.480957
O	2.593870	0.082767	-1.131226
O	0.750183	-1.958573	2.222795
N	0.350020	-0.079813	1.043701
C	-0.553644	0.808755	0.382241
C	-1.051748	0.466275	-0.886313
C	-0.900951	2.008621	1.008510
C	1.767707	0.282616	1.112474
C	-0.700470	-0.856892	-1.521078
C	-0.465144	2.364073	2.405714
C	2.690694	-0.455519	0.163644
C	-1.899215	1.370133	-1.517681
C	-1.741927	2.890136	0.331645
C	-0.042996	-1.198363	1.693542
C	-2.235179	2.576538	-0.920038
C	-1.290522	-1.105335	-2.899707
C	-1.542230	2.041403	3.437845
C	3.452186	-0.559518	-2.048401
C	-1.536261	-1.454130	1.816443
C	3.425009	0.160613	-3.380659
C	2.055412	0.197669	-4.041722
H	1.851338	1.353518	0.925907
H	2.121443	0.112668	2.130046
H	-1.025271	-1.673227	-0.869606
H	0.385969	-0.946474	-1.572031
H	0.457494	1.857009	2.684535
H	-0.246561	3.433642	2.443246
H	3.714741	-0.337370	0.546375
H	2.477169	-1.531399	0.166084
H	-2.305802	1.139656	-2.493077
H	-2.013607	3.828517	0.801163
H	-2.888343	3.269241	-1.435507
H	-2.381419	-1.125647	-2.880988
H	-0.956634	-2.074530	-3.270854
H	-0.982229	-0.353977	-3.628095
H	-2.469806	2.576144	3.228203
H	-1.213767	2.325720	4.438829
H	-1.771761	0.975259	3.457409
H	4.480943	-0.571497	-1.660137
H	3.154391	-1.610304	-2.181648
H	-2.163090	-0.848747	1.169485
H	-1.827307	-1.256527	2.849095
H	3.809591	1.177136	-3.254516
H	4.134656	-0.353242	-4.035069
H	1.650659	-0.808518	-4.171500
H	2.114198	0.654349	-5.030834
H	1.336340	0.776378	-3.460739

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	1.784327
O2	C11	1.405637
O2	C18	1.410832
O3	C14	1.219492
N4	C8	1.464896
N4	C14	1.352002
N4	C5	1.429577
C5	C7	1.397324
C5	C6	1.405215
C6	C9	1.509004
C6	C12	1.390606
C7	C10	1.506138
C7	C13	1.393720
C8	H22	1.090244
C8	H23	1.090626
C8	C11	1.515594
C9	C16	1.520034
C9	H24	1.093762
C9	H25	1.091316
C10	H27	1.092321
C10	H26	1.089089
C10	C17	1.526278
C11	H29	1.096867
C11	H28	1.099597
C12	C15	1.387610
C12	H30	1.081587
C13	H31	1.083889
C13	C15	1.381431
C14	C19	1.519987
C15	H32	1.082668
C16	H35	1.090932
C16	H33	1.091247
C16	H34	1.090216
C17	H37	1.091189
C17	H36	1.091006
C17	H38	1.090748
C18	H39	1.099651
C18	H40	1.100267
C18	C20	1.514674
C19	H42	1.090928
C19	H41	1.085338
C20	H43	1.094136
C20	C21	1.521241
C20	H44	1.093571
C21	H46	1.091034
C21	H47	1.090647
C21	H45	1.092282

Solvation input


CPCM Dielectric	-0.02690420Eh
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	-1328.99837942	Eh
Nuclear Repulsion	1973.97261896	Eh
Electronic Energy	-3302.97099838	Eh
One Electron Energy	-5739.48175496	Eh
Two Electron Energy	2436.51075658	Eh
Potential Energy	-2653.22416445	Eh
Kinetic Energy	1324.22578503	Eh
Virial Ratio	2.00360406
Dispersion correction	-0.027255372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.90024	-11.89952	0.00072
y	14.99511	-13.06263	1.93249
z	-16.94662	16.33894	-0.60768
μ [Debye]			5.14912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99837942	Eh
Final Single Point Energy	-1329.02563479
CPCM Dielectric	-0.0269042	Eh
Nuclear Repulsion	1973.97261896	Eh
Dispersion correction	-0.027255372	Eh

Report data

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