pretilachlor_CONF1032_octanol

Title:	pretilachlor_CONF1032_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366446
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_CONF1032_octanol
Cl	-1.942811	-3.167631	1.503017
O	2.575423	0.090492	-1.113566
O	0.726282	-2.001165	2.213471
N	0.351234	-0.102914	1.057990
C	-0.535503	0.789575	0.379763
C	-1.030799	0.438681	-0.887933
C	-0.869162	2.002180	0.988491
C	1.772034	0.243637	1.137294
C	-0.697301	-0.897712	-1.505503
C	-0.441520	2.366106	2.385863
C	2.687269	-0.476126	0.167720
C	-1.858666	1.348007	-1.537044
C	-1.690755	2.888375	0.294219
C	-0.056646	-1.224428	1.694463
C	-2.179644	2.567026	-0.957111
C	-1.291028	-1.155516	-2.880667
C	-1.534874	2.071591	3.409591
C	3.436457	-0.514058	-2.053446
C	-1.553429	-1.455480	1.818964
C	3.380238	0.240062	-3.365669
C	2.003675	0.257601	-4.012614
H	1.866734	1.318070	0.979064
H	2.123124	0.043007	2.149934
H	-1.033440	-1.701473	-0.844635
H	0.387742	-1.002875	-1.554711
H	0.468822	1.846307	2.680669
H	-0.205246	3.432145	2.414397
H	3.715038	-0.365072	0.542620
H	2.473048	-1.551814	0.150300
H	-2.261514	1.112271	-2.512720
H	-1.950812	3.836572	0.750344
H	-2.817025	3.263838	-1.486517
H	-0.975288	-2.136170	-3.237114
H	-0.967897	-0.421478	-3.619696
H	-2.381848	-1.154716	-2.862498
H	-2.452576	2.615780	3.182328
H	-1.213825	2.364817	4.410101
H	-1.778258	1.008934	3.439317
H	4.468543	-0.516303	-1.674601
H	3.156337	-1.566160	-2.210448
H	-2.169827	-0.846118	1.166242
H	-1.840044	-1.240983	2.849339
H	3.737639	1.262515	-3.213905
H	4.097209	-0.235403	-4.039942
H	1.621997	-0.754987	-4.160030
H	2.040194	0.736819	-4.991956
H	1.277352	0.805332	-3.411435

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	1.784069
O2	C11	1.405439
O2	C18	1.410757
O3	C14	1.218879
N4	C8	1.464602
N4	C14	1.352501
N4	C5	1.429276
C5	C7	1.397243
C5	C6	1.405524
C6	C9	1.509490
C6	C12	1.390533
C7	C10	1.505978
C7	C13	1.393689
C8	H22	1.090143
C8	H23	1.090393
C8	C11	1.515186
C9	C16	1.519885
C9	H24	1.093512
C9	H25	1.091237
C10	H27	1.092281
C10	H26	1.088956
C10	C17	1.526493
C11	H29	1.096950
C11	H28	1.099633
C12	C15	1.387572
C12	H30	1.081574
C13	H31	1.083862
C13	C15	1.381342
C14	C19	1.519620
C15	H32	1.082623
C16	H33	1.090151
C16	H35	1.090972
C16	H34	1.090591
C17	H37	1.090905
C17	H36	1.090856
C17	H38	1.090578
C18	H39	1.099423
C18	H40	1.100016
C18	C20	1.514525
C19	H42	1.090793
C19	H41	1.085041
C20	H43	1.093699
C20	C21	1.521109
C20	H44	1.093050
C21	H46	1.090914
C21	H47	1.090399
C21	H45	1.092128

Solvation input


CPCM Dielectric	-0.02697170Eh
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	-1328.99839289	Eh
Nuclear Repulsion	1976.35899002	Eh
Electronic Energy	-3305.35738291	Eh
One Electron Energy	-5744.26976522	Eh
Two Electron Energy	2438.91238231	Eh
Potential Energy	-2653.23448329	Eh
Kinetic Energy	1324.23609040	Eh
Virial Ratio	2.00359626
Dispersion correction	-0.027358455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.99689	-11.95274	0.04415
y	15.23588	-13.28461	1.95127
z	-17.00634	16.39005	-0.61628
μ [Debye]			5.20244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99839289	Eh
Final Single Point Energy	-1329.02575135
CPCM Dielectric	-0.0269717	Eh
Nuclear Repulsion	1976.35899002	Eh
Dispersion correction	-0.027358455	Eh

Report data

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