butachlor_CONF41_octanol

Title:	butachlor_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368733
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_CONF41_octanol
Cl	-1.135890	2.822030	0.464608
O	2.044083	-0.998345	-0.389029
O	1.137951	1.053735	2.242577
N	0.068716	-0.325683	0.796171
C	-1.149862	-0.728196	0.164641
C	-2.051767	-1.514974	0.898743
C	-1.414148	-0.363135	-1.160042
C	-1.797151	-1.953887	2.317593
C	-0.476977	0.451673	-2.011029
C	1.208060	-1.229994	0.699277
C	-3.234998	-1.914639	0.288102
C	-2.612941	-0.788622	-1.731585
C	3.815628	0.169485	-1.478803
C	2.885405	0.138465	-0.283892
C	-3.517581	-1.553894	-1.019109
C	0.132156	0.747693	1.627630
C	4.845078	1.292880	-1.388579
C	-1.358024	-3.413393	2.407012
C	0.116183	-0.354324	-3.164352
C	-1.117503	1.596914	1.772277
C	4.246043	2.692980	-1.354944
H	-2.719156	-1.827605	2.889832
H	-1.052350	-1.325918	2.806674
H	0.323122	0.880562	-1.411747
H	-1.032001	1.298334	-2.421833
H	0.813047	-2.235808	0.566777
H	1.759821	-1.197890	1.643378
H	-3.946237	-2.508452	0.850492
H	-2.839153	-0.504065	-2.752594
H	3.229829	0.282241	-2.397023
H	4.336673	-0.789502	-1.551798
H	3.468495	0.090808	0.645884
H	2.288533	1.055698	-0.248514
H	-4.446808	-1.864953	-1.479482
H	5.469747	1.142138	-0.502727
H	5.517306	1.213699	-2.246437
H	-2.108132	-4.081427	1.981558
H	-1.207118	-3.704711	3.447329
H	-0.421393	-3.587495	1.876379
H	-0.659353	-0.721574	-3.838131
H	0.678194	-1.216274	-2.805928
H	0.793490	0.264650	-3.754727
H	-2.049906	1.043026	1.719309
H	-1.069436	2.128322	2.719232
H	3.582434	2.862182	-2.205968
H	5.027906	3.452982	-1.394109
H	3.669166	2.875385	-0.447021

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	1.791995
O2	C14	1.418173
O2	C10	1.391764
O3	C16	1.217968
N4	C10	1.457831
N4	C16	1.359222
N4	C5	1.430307
C5	C7	1.399250
C5	C6	1.404051
C6	C11	1.390198
C6	C8	1.506854
C7	C12	1.394563
C7	C9	1.505450
C8	H23	1.090080
C8	C18	1.526757
C8	H22	1.092473
C9	H25	1.092541
C9	H24	1.087770
C9	C19	1.526966
C10	H27	1.093982
C10	H26	1.088693
C11	C15	1.385204
C11	H28	1.083862
C12	H29	1.083791
C12	C15	1.382620
C13	H30	1.094990
C13	H31	1.093834
C13	C14	1.514625
C13	C17	1.526409
C14	H32	1.098521
C14	H33	1.094908
C15	H34	1.082665
C16	C20	1.517810
C17	C21	1.523238
C17	H36	1.092740
C17	H35	1.094380
C18	H39	1.090486
C18	H38	1.090825
C18	H37	1.090845
C19	H42	1.091062
C19	H41	1.089625
C19	H40	1.091012
C20	H44	1.086935
C20	H43	1.085805
C21	H47	1.091047
C21	H45	1.092359
C21	H46	1.091076

Solvation input


CPCM Dielectric	-0.02381316Eh
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	-1328.99985018	Eh
Nuclear Repulsion	1984.58911003	Eh
Electronic Energy	-3313.58896021	Eh
One Electron Energy	-5760.62970160	Eh
Two Electron Energy	2447.04074139	Eh
Potential Energy	-2653.24877396	Eh
Kinetic Energy	1324.24892378	Eh
Virial Ratio	2.00358764
Dispersion correction	-0.027721532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06300	-18.24849	-1.18549
y	-10.96742	9.87018	-1.09725
z	-8.97092	8.99646	0.02554
μ [Debye]			4.10639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99985018	Eh
Final Single Point Energy	-1329.02757172
CPCM Dielectric	-0.02381316	Eh
Nuclear Repulsion	1984.58911003	Eh
Dispersion correction	-0.027721532	Eh

Report data

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