butachlor_CONF1341_octanol

Title:	butachlor_CONF1341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368763
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_CONF1341_octanol
Cl	0.697246	0.716800	3.423903
O	1.368119	1.011116	-0.754235
O	-0.072405	-2.052762	1.562495
N	-0.288104	-0.159222	0.356132
C	-1.428691	-0.696556	-0.321010
C	-2.690348	-0.463986	0.248564
C	-1.272604	-1.428951	-1.497019
C	-2.806022	0.321718	1.532320
C	0.058836	-1.674748	-2.152774
C	0.193530	1.148635	-0.006493
C	-3.805483	-0.978717	-0.399684
C	-2.419869	-1.929845	-2.113548
C	3.291602	1.971099	-1.784888
C	1.976801	2.243051	-1.085444
C	-3.671324	-1.708906	-1.573076
C	0.294481	-0.918440	1.318780
C	4.315526	1.238193	-0.925532
C	-4.221986	0.577177	2.021461
C	0.256462	-0.796642	-3.386138
C	1.418009	-0.298584	2.129205
C	5.646324	1.052248	-1.638568
H	-2.298940	1.283227	1.412484
H	-2.256442	-0.200878	2.320442
H	0.111237	-2.723656	-2.454198
H	0.878835	-1.516682	-1.454094
H	0.373865	1.757895	0.887411
H	-0.594591	1.646750	-0.580695
H	-4.794399	-0.819236	0.008770
H	-2.320279	-2.506044	-3.026217
H	3.700377	2.937912	-2.093724
H	3.104279	1.409954	-2.706659
H	2.147859	2.840802	-0.178499
H	1.316912	2.832268	-1.736068
H	-4.551182	-2.107390	-2.062369
H	4.472981	1.795919	0.003384
H	3.927244	0.259410	-0.633268
H	-4.192633	1.160121	2.942293
H	-4.755070	-0.348607	2.242418
H	-4.812352	1.140945	1.297524
H	-0.485288	-1.019653	-4.154431
H	1.242989	-0.958926	-3.822954
H	0.169609	0.262528	-3.144276
H	1.979798	-1.094319	2.611382
H	2.103444	0.318786	1.555261
H	6.368376	0.534860	-1.004929
H	6.086898	2.010276	-1.922185
H	5.529669	0.461835	-2.549737

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	1.796315
O2	C10	1.399174
O2	C14	1.413456
O3	C16	1.216836
N4	C10	1.440124
N4	C5	1.431149
N4	C16	1.357390
C5	C6	1.403667
C5	C7	1.394189
C6	C8	1.509550
C6	C11	1.388776
C7	C12	1.395428
C7	C9	1.504381
C8	H22	1.093614
C8	H23	1.093746
C8	C18	1.519695
C9	H24	1.092616
C9	C19	1.526864
C9	H25	1.088824
C10	H26	1.096715
C10	H27	1.094971
C11	C15	1.388533
C11	H28	1.081769
C12	H29	1.083923
C12	C15	1.380965
C13	H30	1.094168
C13	H31	1.095279
C13	C17	1.524488
C13	C14	1.513896
C14	H32	1.099598
C14	H33	1.098154
C15	H34	1.082750
C16	C20	1.517671
C17	C21	1.521190
C17	H35	1.094868
C17	H36	1.092793
C18	H37	1.090237
C18	H38	1.090906
C18	H39	1.091078
C19	H41	1.091045
C19	H40	1.090963
C19	H42	1.089900
C20	H44	1.086452
C20	H43	1.086874
C21	H46	1.091953
C21	H45	1.091122
C21	H47	1.091982

Solvation input


CPCM Dielectric	-0.02673429Eh
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	-1329.00153811	Eh
Nuclear Repulsion	1946.46908329	Eh
Electronic Energy	-3275.47062141	Eh
One Electron Energy	-5684.50146430	Eh
Two Electron Energy	2409.03084289	Eh
Potential Energy	-2653.25150440	Eh
Kinetic Energy	1324.24996629	Eh
Virial Ratio	2.00358812
Dispersion correction	-0.025717608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09545	-10.51242	0.58303
y	8.70390	-6.65775	2.04615
z	-22.08217	20.90056	-1.18162
μ [Debye]			6.18596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00153811	Eh
Final Single Point Energy	-1329.02725572
CPCM Dielectric	-0.02673429	Eh
Nuclear Repulsion	1946.46908329	Eh
Dispersion correction	-0.025717608	Eh

Report data

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