pretilachlor_CONF967_octanol

Title:	pretilachlor_CONF967_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366288
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_CONF967_octanol
Cl	-1.422702	-3.144233	1.251664
O	2.278053	0.374502	-1.337277
O	0.892674	-1.466170	2.228090
N	0.231876	0.239403	0.912029
C	-0.788657	0.989378	0.247885
C	-1.246169	0.602510	-1.018201
C	-1.276411	2.143457	0.878080
C	1.591942	0.783332	0.915924
C	-0.805269	-0.660688	-1.713241
C	-0.873396	2.544665	2.273045
C	2.567442	0.066337	0.004877
C	-2.183765	1.415882	-1.652787
C	-2.211772	2.923611	0.207340
C	0.004861	-0.883916	1.626738
C	-2.659828	2.568004	-1.053801
C	-1.969573	-1.582090	-2.068331
C	-1.839018	2.009158	3.326886
C	2.808653	-0.538283	-2.273017
C	-1.417736	-1.410997	1.691012
C	4.324621	-0.511661	-2.395443
C	4.798307	-1.469874	-3.478642
H	1.534414	1.832444	0.625520
H	1.987853	0.758998	1.932091
H	-0.089470	-1.211100	-1.105240
H	-0.276428	-0.393273	-2.632053
H	0.137253	2.215440	2.512524
H	-0.857868	3.635163	2.330732
H	3.576413	0.399208	0.281426
H	2.532827	-1.015759	0.178068
H	-2.542470	1.142628	-2.637849
H	-2.591108	3.820856	0.682494
H	-3.381730	3.188625	-1.569425
H	-2.643502	-1.127386	-2.794979
H	-2.559348	-1.847473	-1.190317
H	-1.597165	-2.508356	-2.507868
H	-1.543222	2.339682	4.323539
H	-1.862232	0.918755	3.335543
H	-2.856498	2.360532	3.148835
H	2.479223	-1.560604	-2.035731
H	2.362725	-0.276184	-3.236356
H	-2.127490	-0.903333	1.045605
H	-1.770612	-1.334781	2.719583
H	4.653455	0.505586	-2.625790
H	4.789246	-0.785582	-1.444053
H	5.884803	-1.458910	-3.568762
H	4.385520	-1.207496	-4.454814
H	4.499620	-2.497464	-3.261810

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	1.788060
O2	C11	1.407156
O2	C18	1.410788
O3	C14	1.220187
N4	C5	1.430048
N4	C8	1.464805
N4	C14	1.350626
C5	C6	1.400699
C5	C7	1.402479
C6	C9	1.507694
C6	C12	1.394044
C7	C10	1.506425
C7	C13	1.390479
C8	H22	1.090083
C8	H23	1.090841
C8	C11	1.515153
C9	C16	1.526655
C9	H24	1.088571
C9	H25	1.093343
C10	H27	1.092133
C10	C17	1.526360
C10	H26	1.089564
C11	H28	1.097864
C11	H29	1.096415
C12	H30	1.083367
C12	C15	1.383042
C13	H31	1.083843
C13	C15	1.384806
C14	C19	1.518462
C15	H32	1.082673
C16	H35	1.090802
C16	H33	1.090391
C16	H34	1.090491
C17	H36	1.090898
C17	H38	1.091069
C17	H37	1.090684
C18	C20	1.521136
C18	H39	1.099986
C18	H40	1.093421
C19	H42	1.090087
C19	H41	1.085368
C20	H43	1.093610
C20	C21	1.521798
C20	H44	1.093642
C21	H47	1.091866
C21	H45	1.090282
C21	H46	1.091855

Solvation input


CPCM Dielectric	-0.02771223Eh
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	-1328.99651739	Eh
Nuclear Repulsion	1962.66619620	Eh
Electronic Energy	-3291.66271359	Eh
One Electron Energy	-5716.84333430	Eh
Two Electron Energy	2425.18062071	Eh
Potential Energy	-2653.22522140	Eh
Kinetic Energy	1324.22870401	Eh
Virial Ratio	2.00360045
Dispersion correction	-0.026970490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.21124	-13.63930	-0.42806
y	9.81907	-8.13315	1.68592
z	-13.28137	12.57717	-0.70420
μ [Debye]			4.76984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99651739	Eh
Final Single Point Energy	-1329.02348788
CPCM Dielectric	-0.02771223	Eh
Nuclear Repulsion	1962.6661962	Eh
Dispersion correction	-0.026970490	Eh

Report data

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