pretilachlor_CONF1174_octanol

Title:	pretilachlor_CONF1174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366431
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_CONF1174_octanol
Cl	-2.560348	-1.372753	2.651382
O	2.181916	-0.041832	-1.475367
O	0.025247	-3.022975	1.501811
N	0.184554	-1.000250	0.521126
C	-0.440087	0.193647	0.052114
C	-0.872231	0.267442	-1.276741
C	-0.574456	1.274982	0.935460
C	1.647236	-1.092132	0.600093
C	-0.748706	-0.877028	-2.248576
C	-0.052515	1.196479	2.349156
C	2.386993	0.030619	-0.088056
C	-1.450974	1.456562	-1.712403
C	-1.165604	2.440922	0.458047
C	-0.516569	-2.035478	1.029297
C	-1.598558	2.532496	-0.855170
C	-2.096509	-1.398980	-2.738189
C	-0.798987	2.050419	3.363884
C	2.441431	1.156858	-2.170749
C	-2.030320	-1.937909	1.032257
C	3.917353	1.511050	-2.264487
C	4.757055	0.420070	-2.910549
H	1.958238	-1.103811	1.648340
H	1.964450	-2.042698	0.165941
H	-0.181565	-1.697603	-1.812537
H	-0.172694	-0.536796	-3.112778
H	-0.066475	0.162324	2.691599
H	1.003437	1.488425	2.347498
H	2.083571	1.008860	0.305708
H	3.447086	-0.090849	0.170015
H	-1.785301	1.540014	-2.739886
H	-1.287549	3.293358	1.113394
H	-2.050548	3.449975	-1.210680
H	-2.714358	-1.764175	-1.916699
H	-1.951018	-2.227197	-3.433077
H	-2.664472	-0.629475	-3.262480
H	-0.683763	3.118878	3.181490
H	-0.414593	1.855562	4.365422
H	-1.865682	1.822878	3.369088
H	2.035900	1.014425	-3.176240
H	1.886826	1.989029	-1.714574
H	-2.447519	-2.930652	0.880634
H	-2.449361	-1.257200	0.299412
H	3.990976	2.432075	-2.849649
H	4.314353	1.754025	-1.274446
H	4.751414	-0.500228	-2.325076
H	5.797110	0.732203	-3.012283
H	4.389311	0.176422	-3.909574

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	1.794964
O2	C11	1.404257
O2	C18	1.409880
O3	C14	1.221468
N4	C8	1.467691
N4	C5	1.426723
N4	C14	1.349633
C5	C6	1.399303
C5	C7	1.402726
C6	C12	1.392390
C6	C9	1.506497
C7	C13	1.391688
C7	C10	1.509013
C8	H22	1.093472
C8	H23	1.092103
C8	C11	1.510417
C9	H24	1.088633
C9	C16	1.526017
C9	H25	1.092883
C10	H27	1.095568
C10	H26	1.089467
C10	C17	1.521876
C11	H29	1.097794
C11	H28	1.097301
C12	C15	1.383569
C12	H30	1.083725
C13	C15	1.385776
C13	H31	1.082126
C14	C19	1.516895
C15	H32	1.082797
C16	H34	1.090862
C16	H35	1.090688
C16	H33	1.090849
C17	H36	1.090022
C17	H37	1.090324
C17	H38	1.090706
C18	H40	1.099177
C18	C20	1.520718
C18	H39	1.093506
C19	H41	1.087466
C19	H42	1.084445
C20	H43	1.093674
C20	C21	1.520767
C20	H44	1.093996
C21	H47	1.092086
C21	H46	1.090638
C21	H45	1.090761

Solvation input


CPCM Dielectric	-0.02708559Eh
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	-1328.99437109	Eh
Nuclear Repulsion	2001.87735132	Eh
Electronic Energy	-3330.87172240	Eh
One Electron Energy	-5795.04934617	Eh
Two Electron Energy	2464.17762376	Eh
Potential Energy	-2653.24553203	Eh
Kinetic Energy	1324.25116094	Eh
Virial Ratio	2.00358181
Dispersion correction	-0.028805456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.47425	-19.03468	0.43956
y	13.21752	-11.01415	2.20338
z	-18.49141	17.09149	-1.39991
μ [Debye]			6.72873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99437109	Eh
Final Single Point Energy	-1329.02317654
CPCM Dielectric	-0.02708559	Eh
Nuclear Repulsion	2001.87735132	Eh
Dispersion correction	-0.028805456	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License