butachlor_CONF722_water

Title:	butachlor_CONF722_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368613
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_CONF722_water
Cl	-1.624349	2.651485	2.627390
O	1.867905	-0.094580	-1.337510
O	0.370048	2.475429	0.563896
N	-0.265348	0.557596	-0.465460
C	-1.185703	-0.535734	-0.537614
C	-0.921772	-1.710879	0.185460
C	-2.323543	-0.404638	-1.339785
C	0.308400	-1.839066	1.051080
C	-2.635457	0.837829	-2.131915
C	0.721165	0.680390	-1.526070
C	-1.833731	-2.755241	0.082071
C	-3.209575	-1.477585	-1.412205
C	4.014716	-0.463293	-0.355343
C	2.771290	0.399776	-0.361217
C	-2.967592	-2.641794	-0.709273
C	-0.389071	1.528392	0.476765
C	5.020447	0.013123	0.685459
C	0.273156	-2.962962	2.074569
C	-2.506373	0.616866	-3.636908
C	-1.574224	1.356253	1.414038
C	6.280954	-0.836695	0.710377
H	0.484649	-0.898498	1.576914
H	1.180191	-1.977464	0.407020
H	-1.995868	1.668280	-1.833285
H	-3.659233	1.145170	-1.905647
H	0.968585	1.737384	-1.652508
H	0.263232	0.324012	-2.447789
H	-1.667708	-3.673957	0.627926
H	-4.100768	-1.388262	-2.021986
H	4.477385	-0.450155	-1.346813
H	3.737989	-1.501905	-0.146802
H	2.313999	0.387600	0.635033
H	3.034440	1.441127	-0.587983
H	-3.665799	-3.466712	-0.769336
H	5.286763	1.054931	0.485276
H	4.553061	0.002898	1.674315
H	1.170484	-2.923183	2.691906
H	0.246303	-3.949381	1.611335
H	-0.587647	-2.880623	2.739547
H	-2.747833	1.530848	-4.180144
H	-3.183306	-0.163498	-3.986124
H	-1.492612	0.324194	-3.912279
H	-2.509572	1.383237	0.855563
H	-1.527885	0.404922	1.942030
H	6.052206	-1.878905	0.940022
H	6.985978	-0.481538	1.462732
H	6.791468	-0.816825	-0.254063

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	1.775489
O2	C14	1.419028
O2	C10	1.396834
O3	C16	1.216854
N4	C16	1.358507
N4	C5	1.430954
N4	C10	1.453678
C5	C6	1.404799
C5	C7	1.398336
C6	C11	1.390342
C6	C8	1.509653
C7	C12	1.393382
C7	C9	1.506149
C8	H22	1.091894
C8	C18	1.520498
C8	H23	1.092697
C9	H24	1.089910
C9	C19	1.526595
C9	H25	1.092599
C10	H26	1.092904
C10	H27	1.089162
C11	C15	1.387349
C11	H28	1.081462
C12	C15	1.381322
C12	H29	1.083530
C13	H30	1.094188
C13	H31	1.094889
C13	C14	1.513615
C13	C17	1.523724
C14	H32	1.096256
C14	H33	1.097763
C15	H34	1.082400
C16	C20	1.520756
C17	H36	1.093796
C17	H35	1.093783
C17	C21	1.520424
C18	H38	1.090105
C18	H37	1.089901
C18	H39	1.090852
C19	H42	1.090503
C19	H40	1.090308
C19	H41	1.090485
C20	H44	1.089015
C20	H43	1.089724
C21	H45	1.091450
C21	H47	1.091405
C21	H46	1.090520

Solvation input


CPCM Dielectric	-0.03333229Eh
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	-1328.99141276	Eh
Nuclear Repulsion	1929.35126775	Eh
Electronic Energy	-3258.34268051	Eh
One Electron Energy	-5649.54563600	Eh
Two Electron Energy	2391.20295549	Eh
Potential Energy	-2653.24270351	Eh
Kinetic Energy	1324.25129075	Eh
Virial Ratio	2.00357947
Dispersion correction	-0.025238655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.86294	-22.82552	-0.96257
y	-17.80562	16.05431	-1.75132
z	-10.68373	9.85031	-0.83342
μ [Debye]			5.50360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99141276	Eh
Final Single Point Energy	-1329.01665141
CPCM Dielectric	-0.03333229	Eh
Nuclear Repulsion	1929.35126775	Eh
Dispersion correction	-0.025238655	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License