butachlor_CONF201_octanol

Title:	butachlor_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368751
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
butachlor_CONF201_octanol
Cl	-2.631634	2.296528	1.360973
O	1.985389	-0.004841	-1.224070
O	0.674864	2.474703	0.865978
N	-0.090721	0.642529	-0.228830
C	-1.054235	-0.410807	-0.327383
C	-0.824539	-1.622985	0.346213
C	-2.194602	-0.207900	-1.109176
C	0.429041	-1.834236	1.161053
C	-2.451934	1.051010	-1.895787
C	0.852802	0.798915	-1.327698
C	-1.788544	-2.618267	0.240703
C	-3.132766	-1.236684	-1.187015
C	4.165148	-0.466052	-0.358707
C	2.950238	0.433511	-0.283015
C	-2.936304	-2.426380	-0.515398
C	-0.107833	1.545042	0.786632
C	5.248256	-0.017372	0.614655
C	0.462644	-3.096831	2.006879
C	-2.377541	0.818469	-3.403013
C	-1.174864	1.377454	1.854350
C	6.462912	-0.931419	0.605777
H	0.590534	-0.975795	1.818539
H	1.285181	-1.841397	0.482843
H	-1.757337	1.842711	-1.617346
H	-3.447464	1.422841	-1.643445
H	1.114608	1.857067	-1.414019
H	0.349728	0.494910	-2.244377
H	-1.653674	-3.560490	0.754141
H	-4.029540	-1.091787	-1.777961
H	4.562460	-0.466280	-1.378406
H	3.871988	-1.496548	-0.132196
H	2.544493	0.408757	0.735081
H	3.235455	1.472854	-0.494286
H	-3.677195	-3.213507	-0.577333
H	5.557944	1.002809	0.368803
H	4.834106	0.027139	1.626641
H	0.419411	-4.003709	1.402746
H	-0.357943	-3.130850	2.725180
H	1.393773	-3.132897	2.572968
H	-3.110510	0.081868	-3.734477
H	-1.392578	0.461828	-3.707521
H	-2.575855	1.745031	-3.943436
H	-1.479201	0.351682	2.038687
H	-0.811160	1.814420	2.780773
H	6.917474	-0.980897	-0.385553
H	6.196548	-1.949517	0.896280
H	7.228458	-0.582257	1.300210

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	C20	1.791730
O2	C14	1.417276
O2	C10	1.392665
O3	C16	1.217859
N4	C16	1.358671
N4	C5	1.430940
N4	C10	1.456778
C5	C6	1.405655
C5	C7	1.397429
C6	C11	1.389613
C6	C8	1.509985
C7	C12	1.394492
C7	C9	1.506596
C8	H22	1.093293
C8	C18	1.520098
C8	H23	1.092243
C9	H24	1.089397
C9	C19	1.526873
C9	H25	1.092252
C10	H27	1.088946
C10	H26	1.093471
C11	C15	1.387754
C11	H28	1.081477
C12	C15	1.380233
C12	H29	1.083705
C13	H30	1.094369
C13	C14	1.513588
C13	C17	1.523768
C13	H31	1.095067
C14	H32	1.096249
C14	H33	1.098280
C15	H34	1.082739
C16	C20	1.518770
C17	H36	1.094357
C17	H35	1.094129
C17	C21	1.520181
C18	H37	1.090538
C18	H39	1.090302
C18	H38	1.091090
C19	H41	1.090903
C19	H42	1.090827
C19	H40	1.090730
C20	H43	1.085730
C20	H44	1.086959
C21	H46	1.091726
C21	H45	1.091700
C21	H47	1.090968

Solvation input


CPCM Dielectric	-0.02437270Eh
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	-1329.00161659	Eh
Nuclear Repulsion	1950.45126804	Eh
Electronic Energy	-3279.45288463	Eh
One Electron Energy	-5692.02108856	Eh
Two Electron Energy	2412.56820393	Eh
Potential Energy	-2653.25063800	Eh
Kinetic Energy	1324.24902141	Eh
Virial Ratio	2.00358890
Dispersion correction	-0.026034782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.46161	-27.68109	-0.21948
y	-16.40491	14.96102	-1.44390
z	-5.32564	5.35075	0.02511
μ [Debye]			3.71280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00161659	Eh
Final Single Point Energy	-1329.02765137
CPCM Dielectric	-0.0243727	Eh
Nuclear Repulsion	1950.45126804	Eh
Dispersion correction	-0.026034782	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License