butachlor_CONF1211_octanol

Title:	butachlor_CONF1211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368767
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_CONF1211_octanol
Cl	-2.732395	2.360931	1.200769
O	2.151541	0.169880	-0.541433
O	0.582544	2.355513	1.338846
N	-0.049697	0.716175	-0.086109
C	-0.854742	-0.428193	-0.373621
C	-0.616333	-1.631232	0.303882
C	-1.826874	-0.325429	-1.379661
C	0.402818	-1.783265	1.406133
C	-2.070338	0.962271	-2.126795
C	1.071625	0.957521	-0.955942
C	-1.376084	-2.742954	-0.052116
C	-2.558769	-1.464172	-1.701336
C	4.374050	-0.628383	-0.913853
C	3.304991	0.355554	-1.337406
C	-2.335023	-2.663382	-1.045620
C	-0.206596	1.485026	1.022649
C	4.859737	-0.460498	0.521042
C	-0.215679	-2.200686	2.737187
C	-3.541742	1.286944	-2.354891
C	-1.463400	1.268996	1.843841
C	5.985836	-1.423808	0.863032
H	0.969877	-0.867162	1.552985
H	1.133479	-2.537069	1.100550
H	-1.562231	0.908333	-3.095223
H	-1.608542	1.794971	-1.597441
H	1.320659	2.023300	-0.943805
H	0.775772	0.697622	-1.979213
H	-1.204830	-3.686919	0.451283
H	-3.311632	-1.419317	-2.477933
H	5.217674	-0.501627	-1.599073
H	4.008128	-1.648762	-1.068111
H	3.674707	1.386208	-1.237707
H	3.063865	0.205563	-2.398953
H	-2.909896	-3.540626	-1.313894
H	5.201400	0.568747	0.669354
H	4.032038	-0.610382	1.218277
H	0.555302	-2.273878	3.505402
H	-0.707990	-3.171697	2.675727
H	-0.954418	-1.475570	3.081748
H	-4.094640	1.306548	-1.415493
H	-4.031258	0.573106	-3.017634
H	-3.639264	2.269977	-2.817122
H	-1.860119	0.259277	1.819478
H	-1.270175	1.555925	2.874252
H	6.856409	-1.263995	0.224069
H	5.673556	-2.462416	0.736292
H	6.312831	-1.305633	1.897132

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	1.793380
O2	C10	1.399434
O2	C14	1.413681
O3	C16	1.216746
N4	C16	1.358342
N4	C10	1.439521
N4	C5	1.428404
C5	C7	1.402754
C5	C6	1.401125
C6	C11	1.392796
C6	C8	1.508887
C7	C9	1.508528
C7	C12	1.391359
C8	H23	1.093374
C8	H22	1.087367
C8	C18	1.525937
C9	H25	1.089431
C9	C19	1.523965
C9	H24	1.094959
C10	H26	1.094555
C10	H27	1.096431
C11	H28	1.083424
C11	C15	1.383093
C12	C15	1.384966
C12	H29	1.082551
C13	H30	1.094210
C13	H31	1.094928
C13	C17	1.524139
C13	C14	1.513412
C14	H33	1.098873
C14	H32	1.099490
C15	H34	1.082593
C16	C20	1.516767
C17	H35	1.094566
C17	C21	1.520862
C17	H36	1.092560
C18	H38	1.090417
C18	H39	1.090986
C18	H37	1.090836
C19	H42	1.090652
C19	H41	1.090146
C19	H40	1.090206
C20	H43	1.085132
C20	H44	1.086927
C21	H46	1.091920
C21	H45	1.091655
C21	H47	1.090988

Solvation input


CPCM Dielectric	-0.02593568Eh
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	-1328.99997804	Eh
Nuclear Repulsion	1950.01782092	Eh
Electronic Energy	-3279.01779896	Eh
One Electron Energy	-5691.62560023	Eh
Two Electron Energy	2412.60780127	Eh
Potential Energy	-2653.25948276	Eh
Kinetic Energy	1324.25950472	Eh
Virial Ratio	2.00357972
Dispersion correction	-0.025485246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77183	-23.85657	-0.08474
y	-16.08003	14.44825	-1.63178
z	-5.18082	4.06012	-1.12069
μ [Debye]			5.03626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99997804	Eh
Final Single Point Energy	-1329.02546329
CPCM Dielectric	-0.02593568	Eh
Nuclear Repulsion	1950.01782092	Eh
Dispersion correction	-0.025485246	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License