pretilachlor_CONF1345_octanol

Title:	pretilachlor_CONF1345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366423
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_CONF1345_octanol
Cl	-1.826987	-1.291125	2.800893
O	3.315444	0.603091	-1.354034
O	1.100905	-2.047171	1.182627
N	0.159973	-0.177828	0.337975
C	-0.990975	0.595096	-0.001982
C	-1.686002	0.337184	-1.190255
C	-1.352420	1.651488	0.850024
C	1.466696	0.419192	0.087867
C	-1.323208	-0.781693	-2.136288
C	-0.575093	1.948154	2.108448
C	2.071897	-0.040954	-1.229971
C	-2.760871	1.163294	-1.513353
C	-2.430935	2.448926	0.484538
C	0.102311	-1.401248	0.909724
C	-3.129192	2.209069	-0.688030
C	-2.496952	-1.690895	-2.489215
C	-1.408178	2.486417	3.263698
C	4.049562	0.236456	-2.503576
C	-1.269196	-1.961355	1.234985
C	4.701182	-1.134709	-2.407882
C	5.607561	-1.285072	-1.195752
H	1.346245	1.502480	0.072448
H	2.141221	0.179260	0.910912
H	-0.516192	-1.390134	-1.730380
H	-0.927367	-0.343037	-3.057002
H	-0.056696	1.050988	2.445169
H	0.213540	2.670074	1.871087
H	2.172724	-1.132490	-1.232485
H	1.412725	0.228876	-2.066394
H	-3.310009	0.991407	-2.431004
H	-2.732819	3.273122	1.117554
H	-3.961918	2.845464	-0.959629
H	-3.289248	-1.156788	-3.013749
H	-2.936890	-2.145827	-1.600508
H	-2.164656	-2.498038	-3.142969
H	-2.233793	1.816525	3.506407
H	-1.825195	3.472552	3.059707
H	-0.786904	2.582561	4.154642
H	3.413626	0.287472	-3.398108
H	4.825133	0.998535	-2.619507
H	-1.188566	-3.039102	1.351574
H	-2.030436	-1.739850	0.493185
H	3.943056	-1.922917	-2.407374
H	5.278980	-1.278842	-3.325295
H	5.052009	-1.208269	-0.260316
H	6.383239	-0.516164	-1.182599
H	6.108140	-2.254031	-1.196634

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	1.792319
O2	C11	1.405914
O2	C18	1.412373
O3	C14	1.220198
N4	C8	1.458256
N4	C14	1.351658
N4	C5	1.427468
C5	C7	1.404465
C5	C6	1.400562
C6	C9	1.509465
C6	C12	1.393626
C7	C10	1.508602
C7	C13	1.390209
C8	C11	1.521414
C8	H22	1.090073
C8	H23	1.090850
C9	H25	1.093994
C9	C16	1.526067
C9	H24	1.089145
C10	H27	1.095194
C10	H26	1.089506
C10	C17	1.522616
C11	H29	1.098599
C11	H28	1.096186
C12	C15	1.382195
C12	H30	1.083135
C13	C15	1.385644
C13	H31	1.082193
C14	C19	1.516755
C15	H32	1.082681
C16	H34	1.091013
C16	H35	1.090548
C16	H33	1.090018
C17	H37	1.089944
C17	H38	1.090416
C17	H36	1.090552
C18	H39	1.098729
C18	H40	1.093487
C18	C20	1.521138
C19	H41	1.087029
C19	H42	1.085734
C20	H43	1.093630
C20	H44	1.093742
C20	C21	1.520984
C21	H47	1.090624
C21	H45	1.090677
C21	H46	1.092277

Solvation input


CPCM Dielectric	-0.02691825Eh
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	-1328.99568710	Eh
Nuclear Repulsion	1942.86959885	Eh
Electronic Energy	-3271.86528596	Eh
One Electron Energy	-5676.97635040	Eh
Two Electron Energy	2405.11106445	Eh
Potential Energy	-2653.23778566	Eh
Kinetic Energy	1324.24209856	Eh
Virial Ratio	2.00358967
Dispersion correction	-0.025922948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.55757	-16.59784	-1.04028
y	3.47093	-2.79783	0.67310
z	-18.19633	16.25893	-1.93740
μ [Debye]			5.84545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9956871	Eh
Final Single Point Energy	-1329.02161005
CPCM Dielectric	-0.02691825	Eh
Nuclear Repulsion	1942.86959885	Eh
Dispersion correction	-0.025922948	Eh

Report data

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