butachlor_CONF322_water

Title:	butachlor_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368656
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_CONF322_water
Cl	-1.184337	3.010284	2.283574
O	1.788615	-1.053039	-0.927632
O	0.854825	2.109619	0.455356
N	-0.135709	0.246375	-0.375237
C	-1.271074	-0.622452	-0.404854
C	-1.368964	-1.681614	0.506441
C	-2.261693	-0.396481	-1.372104
C	-0.346819	-1.956604	1.578170
C	-2.208740	0.747061	-2.351699
C	0.932340	-0.021866	-1.324562
C	-2.477367	-2.521282	0.423281
C	-3.347221	-1.264747	-1.422785
C	3.933171	0.059575	-0.474401
C	2.749946	-0.723475	0.066433
C	-3.456079	-2.321865	-0.534511
C	-0.089833	1.342740	0.424648
C	4.946641	0.361992	0.622860
C	0.400354	-3.268313	1.354343
C	-1.983598	0.286698	-3.789866
C	-1.330316	1.552845	1.279587
C	6.180383	1.076984	0.095369
H	-0.861877	-2.004014	2.540821
H	0.367478	-1.138979	1.660362
H	-1.436947	1.465544	-2.075963
H	-3.157218	1.286896	-2.299530
H	1.462336	0.910534	-1.523544
H	0.476676	-0.354503	-2.256105
H	-2.573728	-3.339710	1.126882
H	-4.122868	-1.099729	-2.161242
H	3.599524	1.000943	-0.921776
H	4.412759	-0.516869	-1.271099
H	3.095701	-1.678773	0.467657
H	2.288224	-0.185400	0.901760
H	-4.311103	-2.983723	-0.581932
H	4.472462	0.972097	1.396907
H	5.245946	-0.570286	1.110946
H	-0.277378	-4.122337	1.376766
H	1.147708	-3.420413	2.133529
H	0.911372	-3.276933	0.392313
H	-1.037242	-0.243621	-3.899817
H	-1.964467	1.142003	-4.465776
H	-2.778403	-0.380499	-4.124867
H	-2.214792	1.661933	0.652260
H	-1.496160	0.706573	1.944699
H	5.917591	2.023128	-0.381061
H	6.702069	0.469825	-0.646422
H	6.887243	1.296996	0.896086

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	1.775789
O2	C10	1.397883
O2	C14	1.421596
O3	C16	1.217138
N4	C10	1.453926
N4	C16	1.357916
N4	C5	1.429962
C5	C7	1.402840
C5	C6	1.400666
C6	C11	1.393024
C6	C8	1.506321
C7	C9	1.506685
C7	C12	1.390980
C8	H22	1.092808
C8	H23	1.088800
C8	C18	1.526089
C9	H25	1.092590
C9	C19	1.526744
C9	H24	1.089914
C10	H26	1.090807
C10	H27	1.089059
C11	H28	1.083589
C11	C15	1.383839
C12	C15	1.385056
C12	H29	1.083595
C13	H30	1.094367
C13	C17	1.523994
C13	H31	1.094084
C13	C14	1.518450
C14	H32	1.092301
C14	H33	1.095666
C15	H34	1.082299
C16	C20	1.521139
C17	C21	1.520388
C17	H35	1.093720
C17	H36	1.094054
C18	H38	1.090323
C18	H39	1.089365
C18	H37	1.090496
C19	H41	1.090306
C19	H40	1.090375
C19	H42	1.090455
C20	H43	1.089834
C20	H44	1.089061
C21	H47	1.090506
C21	H45	1.091437
C21	H46	1.091353

Solvation input


CPCM Dielectric	-0.03259983Eh
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	-1328.99034914	Eh
Nuclear Repulsion	1940.95479312	Eh
Electronic Energy	-3269.94514226	Eh
One Electron Energy	-5672.98910696	Eh
Two Electron Energy	2403.04396470	Eh
Potential Energy	-2653.23765622	Eh
Kinetic Energy	1324.24730709	Eh
Virial Ratio	2.00358169
Dispersion correction	-0.026025348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.55736	-21.80328	-1.24591
y	-15.80679	14.22408	-1.58271
z	-12.02799	11.37302	-0.65497
μ [Debye]			5.38373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99034914	Eh
Final Single Point Energy	-1329.01637448
CPCM Dielectric	-0.03259983	Eh
Nuclear Repulsion	1940.95479312	Eh
Dispersion correction	-0.026025348	Eh

Report data

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