butachlor_CONF168_octanol

Title:	butachlor_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368755
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_CONF168_octanol
Cl	-2.790842	1.538559	2.113929
O	2.214285	-0.271352	-0.081932
O	0.506137	2.163026	1.821865
N	0.027526	0.251279	0.701608
C	-0.899420	-0.549276	-0.034907
C	-1.649031	-1.507778	0.660830
C	-1.004815	-0.403726	-1.425140
C	-1.526093	-1.734259	2.145610
C	-0.219090	0.618154	-2.208016
C	1.323202	-0.349888	0.984800
C	-2.527903	-2.309815	-0.060856
C	-1.884453	-1.240588	-2.106787
C	3.857718	0.878536	-1.381832
C	2.887350	0.968705	-0.223815
C	-2.643728	-2.182157	-1.433661
C	-0.269000	1.492402	1.163239
C	4.957661	-0.162096	-1.213064
C	-0.915573	-3.093306	2.479301
C	-1.089617	1.516251	-3.081489
C	-1.643478	2.046868	0.836154
C	5.947346	-0.140810	-2.367566
H	-2.521132	-1.674053	2.592818
H	-0.937807	-0.948727	2.618032
H	0.505061	0.096226	-2.839965
H	0.365114	1.248521	-1.541365
H	1.164455	-1.411188	1.172829
H	1.730027	0.100812	1.893718
H	-3.128191	-3.044705	0.462874
H	-1.975786	-1.155946	-3.182713
H	4.309414	1.868536	-1.498143
H	3.303765	0.689586	-2.307543
H	3.422391	1.212742	0.704301
H	2.178899	1.784018	-0.410891
H	-3.327391	-2.818060	-1.981725
H	5.488103	0.021041	-0.273447
H	4.522130	-1.160632	-1.128727
H	-1.525113	-3.914012	2.099214
H	-0.833452	-3.219980	3.559764
H	0.084219	-3.203005	2.056741
H	-1.820961	2.064346	-2.485618
H	-1.633944	0.956931	-3.842413
H	-0.471436	2.249515	-3.600622
H	-1.594519	3.132470	0.850837
H	-2.047020	1.721150	-0.117834
H	5.452591	-0.347057	-3.318821
H	6.730530	-0.889500	-2.238749
H	6.435274	0.832029	-2.457255

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	1.790958
O2	C10	1.392162
O2	C14	1.418058
O3	C16	1.218344
N4	C16	1.356988
N4	C10	1.456151
N4	C5	1.429186
C5	C7	1.401799
C5	C6	1.401675
C6	C8	1.506977
C6	C11	1.391585
C7	C12	1.392388
C7	C9	1.508144
C8	H22	1.092576
C8	C18	1.526792
C8	H23	1.089185
C9	H25	1.087695
C9	H24	1.093692
C9	C19	1.525566
C10	H27	1.093055
C10	H26	1.089455
C11	C15	1.383584
C11	H28	1.083837
C12	H29	1.083108
C12	C15	1.384250
C13	C14	1.513522
C13	H31	1.095220
C13	H30	1.094375
C13	C17	1.523572
C14	H33	1.096191
C14	H32	1.098737
C15	H34	1.082655
C16	C20	1.517764
C17	H36	1.092645
C17	C21	1.520791
C17	H35	1.094435
C18	H37	1.090671
C18	H38	1.090959
C18	H39	1.090951
C19	H42	1.090561
C19	H40	1.091024
C19	H41	1.090017
C20	H44	1.085832
C20	H43	1.086805
C21	H45	1.091882
C21	H46	1.091104
C21	H47	1.092032

Solvation input


CPCM Dielectric	-0.02512124Eh
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	-1329.00090902	Eh
Nuclear Repulsion	1959.23086543	Eh
Electronic Energy	-3288.23177445	Eh
One Electron Energy	-5709.69705390	Eh
Two Electron Energy	2421.46527945	Eh
Potential Energy	-2653.25780941	Eh
Kinetic Energy	1324.25690039	Eh
Virial Ratio	2.00358239
Dispersion correction	-0.026531626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.07627	-26.34440	-0.26813
y	-8.12027	7.44229	-0.67798
z	-17.82112	16.52828	-1.29283
μ [Debye]			3.77263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00090902	Eh
Final Single Point Energy	-1329.02744065
CPCM Dielectric	-0.02512124	Eh
Nuclear Repulsion	1959.23086543	Eh
Dispersion correction	-0.026531626	Eh

Report data

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