butachlor_CONF667_water

Title:	butachlor_CONF667_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368619
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_CONF667_water
Cl	-1.672004	3.091115	1.988800
O	1.932809	-0.541462	-1.056500
O	0.813455	1.719906	1.474840
N	0.052109	-0.090538	0.342208
C	-1.059479	-0.844473	-0.149366
C	-1.628302	-1.815455	0.683179
C	-1.530683	-0.620985	-1.452812
C	-1.158888	-2.070068	2.091571
C	-0.927486	0.437820	-2.343509
C	1.369671	-0.694619	0.213323
C	-2.678366	-2.582053	0.184520
C	-2.580479	-1.412842	-1.908466
C	3.816883	0.986926	-0.641095
C	2.491361	0.736358	-1.338658
C	-3.146162	-2.388640	-1.102029
C	-0.112157	1.078546	1.012729
C	4.898357	-0.020522	-1.007075
C	-0.451672	-3.414307	2.243327
C	-1.876142	1.026434	-3.378082
C	-1.559202	1.525827	1.156918
C	6.223927	0.267473	-0.320196
H	-2.028311	-2.051400	2.752991
H	-0.498420	-1.275412	2.437382
H	-0.061777	0.014091	-2.858942
H	-0.531946	1.249995	-1.732828
H	1.261024	-1.767337	0.367588
H	2.009590	-0.306036	1.006754
H	-3.133209	-3.333326	0.819214
H	-2.968759	-1.269905	-2.908050
H	3.682328	1.017402	0.444722
H	4.141142	1.992418	-0.926386
H	1.780744	1.536100	-1.105992
H	2.638219	0.756470	-2.420788
H	-3.962058	-2.991717	-1.478988
H	4.571354	-1.030110	-0.746520
H	5.039422	-0.015433	-2.092039
H	0.435896	-3.473359	1.612821
H	-1.106719	-4.243264	1.973558
H	-0.136437	-3.565222	3.276083
H	-1.388136	1.851555	-3.896560
H	-2.784300	1.416303	-2.916400
H	-2.169990	0.302034	-4.137260
H	-2.035868	1.630827	0.183083
H	-2.131287	0.798128	1.732145
H	6.592614	1.264799	-0.566935
H	6.990400	-0.448905	-0.617874
H	6.127237	0.212635	0.765550

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	1.776198
O2	C10	1.397509
O2	C14	1.422820
O3	C16	1.217229
N4	C10	1.455161
N4	C16	1.357696
N4	C5	1.430276
C5	C7	1.403906
C5	C6	1.399820
C6	C8	1.506235
C6	C11	1.392468
C7	C9	1.509389
C7	C12	1.391664
C8	C18	1.526487
C8	H23	1.089624
C8	H22	1.092576
C9	H25	1.090418
C9	C19	1.522089
C9	H24	1.093009
C10	H27	1.090883
C10	H26	1.089186
C11	C15	1.382552
C11	H28	1.083573
C12	H29	1.081832
C12	C15	1.386550
C13	H31	1.094326
C13	C14	1.518679
C13	H30	1.094547
C13	C17	1.522655
C14	H33	1.092235
C14	H32	1.094850
C15	H34	1.082352
C16	C20	1.521443
C17	H36	1.094108
C17	H35	1.092743
C17	C21	1.520487
C18	H37	1.090322
C18	H39	1.090291
C18	H38	1.090427
C19	H40	1.089860
C19	H41	1.090825
C19	H42	1.089703
C20	H43	1.089307
C20	H44	1.089823
C21	H45	1.091544
C21	H47	1.091421
C21	H46	1.090546

Solvation input


CPCM Dielectric	-0.03305904Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.98935043	Eh
Nuclear Repulsion	1938.42338619	Eh
Electronic Energy	-3267.41273662	Eh
One Electron Energy	-5667.85473506	Eh
Two Electron Energy	2400.44199844	Eh
Potential Energy	-2653.23816850	Eh
Kinetic Energy	1324.24881807	Eh
Virial Ratio	2.00357979
Dispersion correction	-0.025787602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.84405	-21.83390	-0.98985
y	-14.95712	13.27312	-1.68400
z	-12.87501	12.01377	-0.86124
μ [Debye]			5.42625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98935043	Eh
Final Single Point Energy	-1329.01513803
CPCM Dielectric	-0.03305904	Eh
Nuclear Repulsion	1938.42338619	Eh
Dispersion correction	-0.025787602	Eh

Report data

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