pretilachlor_CONF985_octanol

Title:	pretilachlor_CONF985_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366285
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_CONF985_octanol
Cl	-2.016997	-2.721300	1.327349
O	3.159468	-0.214815	-1.252277
O	0.933281	-1.494895	2.195357
N	0.063036	-0.035218	0.710830
C	-1.044410	0.770025	0.298945
C	-1.799641	0.398261	-0.818681
C	-1.323019	1.944165	1.011833
C	1.389045	0.313267	0.201588
C	-1.460622	-0.788513	-1.677478
C	-0.515743	2.392755	2.202974
C	2.076830	-0.803595	-0.574189
C	-2.879205	1.200176	-1.180909
C	-2.406124	2.719894	0.610815
C	-0.038252	-0.937076	1.711855
C	-3.186817	2.348074	-0.471129
C	-0.708864	-0.371050	-2.939552
C	-1.211456	2.124250	3.534008
C	4.018520	-1.160125	-1.849751
C	-1.427619	-1.281358	2.219908
C	5.112924	-0.442844	-2.611695
C	4.601103	0.401082	-3.769912
H	1.256445	1.168562	-0.460151
H	2.031094	0.639976	1.024400
H	-2.384027	-1.296692	-1.963832
H	-0.872393	-1.517035	-1.121815
H	0.469921	1.929623	2.211912
H	-0.340935	3.466617	2.112463
H	2.425969	-1.590364	0.103236
H	1.379178	-1.271191	-1.280478
H	-3.483223	0.917457	-2.035382
H	-2.635569	3.629804	1.153376
H	-4.029894	2.959412	-0.767095
H	-1.314865	0.288544	-3.562601
H	-0.445809	-1.243970	-3.538730
H	0.215006	0.159530	-2.703642
H	-2.185570	2.611095	3.579898
H	-0.611516	2.506052	4.361051
H	-1.365918	1.060011	3.708080
H	4.459572	-1.811161	-1.081939
H	3.456926	-1.813608	-2.533856
H	-2.170484	-0.499704	2.099727
H	-1.359496	-1.554910	3.269892
H	5.693572	0.175111	-1.920750
H	5.799070	-1.206069	-2.987950
H	4.024920	-0.202687	-4.474303
H	5.427862	0.847587	-4.323830
H	3.960240	1.215504	-3.431006

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	1.793728
O2	C11	1.406617
O2	C18	1.410162
O3	C14	1.220169
N4	C8	1.462556
N4	C14	1.351169
N4	C5	1.429861
C5	C6	1.399168
C5	C7	1.401584
C6	C9	1.503629
C6	C12	1.392744
C7	C13	1.391290
C7	C10	1.507231
C8	H22	1.089500
C8	H23	1.093611
C8	C11	1.523896
C9	H24	1.092209
C9	C16	1.527169
C9	H25	1.088815
C10	C17	1.525701
C10	H26	1.089084
C10	H27	1.091755
C11	H28	1.095358
C11	H29	1.097364
C12	H30	1.083924
C12	C15	1.384226
C13	H31	1.083953
C13	C15	1.385040
C14	C19	1.518877
C15	H32	1.082640
C16	H34	1.090964
C16	H33	1.091096
C16	H35	1.091194
C17	H37	1.090734
C17	H36	1.089964
C17	H38	1.089387
C18	C20	1.514190
C18	H40	1.100194
C18	H39	1.099050
C19	H42	1.087170
C19	H41	1.085023
C20	H44	1.093104
C20	C21	1.521722
C20	H43	1.093812
C21	H45	1.092104
C21	H46	1.090744
C21	H47	1.090342

Solvation input


CPCM Dielectric	-0.02550952Eh
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	-1328.99722482	Eh
Nuclear Repulsion	1938.02642039	Eh
Electronic Energy	-3267.02364521	Eh
One Electron Energy	-5667.26277767	Eh
Two Electron Energy	2400.23913246	Eh
Potential Energy	-2653.24582635	Eh
Kinetic Energy	1324.24860154	Eh
Virial Ratio	2.00358590
Dispersion correction	-0.026215470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88928	-19.70781	-0.81853
y	13.24380	-11.88892	1.35488
z	-16.03089	15.36629	-0.66460
μ [Debye]			4.36375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99722482	Eh
Final Single Point Energy	-1329.02344029
CPCM Dielectric	-0.02550952	Eh
Nuclear Repulsion	1938.02642039	Eh
Dispersion correction	-0.026215470	Eh

Report data

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