butachlor_CONF243_octanol

Title:	butachlor_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368748
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_CONF243_octanol
Cl	-2.475388	2.297676	1.335246
O	1.994744	-0.291679	-1.204086
O	0.860993	2.356159	0.795769
N	-0.026006	0.557695	-0.260000
C	-1.038919	-0.447402	-0.344114
C	-0.870981	-1.669694	0.321168
C	-2.164442	-0.196131	-1.141551
C	0.323054	-1.978362	1.188589
C	-2.363619	1.079634	-1.918637
C	0.941292	0.608607	-1.348500
C	-1.862169	-2.637145	0.175933
C	-3.136210	-1.187106	-1.243492
C	4.113022	-0.937059	-0.323356
C	3.020848	0.112533	-0.311670
C	-2.988005	-2.399347	-0.593241
C	0.027630	1.468877	0.744824
C	5.222320	-0.642327	0.682381
C	-0.049544	-2.424548	2.598760
C	-2.297976	0.860900	-3.427983
C	-1.025793	1.372299	1.833440
C	6.013755	0.623498	0.384689
H	0.979224	-1.113741	1.262520
H	0.913770	-2.763013	0.707511
H	-1.633933	1.836100	-1.632451
H	-3.341148	1.494757	-1.662809
H	1.295339	1.636964	-1.457249
H	0.423395	0.327975	-2.264657
H	-1.750313	-3.593638	0.671920
H	-4.020235	-1.002748	-1.842941
H	4.538489	-1.018354	-1.328664
H	3.668820	-1.909218	-0.089643
H	2.638449	0.221316	0.710603
H	3.410029	1.091914	-0.616877
H	-3.750670	-3.162196	-0.687072
H	4.794644	-0.580093	1.687856
H	5.906667	-1.493914	0.701223
H	-0.629588	-3.347651	2.604802
H	-0.633552	-1.661894	3.116809
H	0.851237	-2.606113	3.186711
H	-2.450393	1.802669	-3.957191
H	-3.065264	0.165145	-3.770075
H	-1.330531	0.461244	-3.735501
H	-1.341632	0.358768	2.063812
H	-0.634170	1.836303	2.735214
H	6.434725	0.598793	-0.622854
H	6.844461	0.739606	1.082538
H	5.402088	1.523565	0.463316

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	1.790488
O2	C14	1.418691
O2	C10	1.393245
O3	C16	1.218343
N4	C10	1.457083
N4	C16	1.357498
N4	C5	1.429436
C5	C7	1.402086
C5	C6	1.401714
C6	C11	1.392662
C6	C8	1.507785
C7	C9	1.507020
C7	C12	1.391674
C8	H23	1.093645
C8	H22	1.087931
C8	C18	1.525285
C9	H25	1.092400
C9	C19	1.526525
C9	H24	1.089305
C10	H26	1.093020
C10	H27	1.089181
C11	H28	1.083233
C11	C15	1.384082
C12	C15	1.383589
C12	H29	1.083894
C13	C14	1.514802
C13	C17	1.526079
C13	H30	1.094658
C13	H31	1.094089
C14	H33	1.097178
C14	H32	1.096861
C15	H34	1.082775
C16	C20	1.517930
C17	H36	1.092651
C17	H35	1.094422
C17	C21	1.522269
C18	H38	1.091367
C18	H37	1.090232
C18	H39	1.090898
C19	H42	1.090982
C19	H40	1.090972
C19	H41	1.090795
C20	H43	1.086311
C20	H44	1.087136
C21	H47	1.091073
C21	H46	1.091122
C21	H45	1.092231

Solvation input


CPCM Dielectric	-0.02531035Eh
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	-1328.99976511	Eh
Nuclear Repulsion	1962.71316239	Eh
Electronic Energy	-3291.71292750	Eh
One Electron Energy	-5716.61330583	Eh
Two Electron Energy	2424.90037833	Eh
Potential Energy	-2653.24660067	Eh
Kinetic Energy	1324.24683556	Eh
Virial Ratio	2.00358916
Dispersion correction	-0.026684159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.15913	-25.41198	-0.25285
y	-13.41312	11.94730	-1.46582
z	-4.43830	4.48647	0.04817
μ [Debye]			3.78282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99976511	Eh
Final Single Point Energy	-1329.02644927
CPCM Dielectric	-0.02531035	Eh
Nuclear Repulsion	1962.71316239	Eh
Dispersion correction	-0.026684159	Eh

Report data

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