butachlor_CONF2_water

Title:	butachlor_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368667
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_CONF2_water
Cl	-2.178453	1.355938	2.623362
O	1.876508	-0.285501	-1.094198
O	0.923654	2.019526	1.447569
N	0.057295	0.234247	0.349082
C	-1.084082	-0.480645	-0.131355
C	-1.617421	-1.499166	0.670789
C	-1.624261	-0.180677	-1.388160
C	-1.052386	-1.875369	2.016153
C	-1.087400	0.899772	-2.290034
C	1.350260	-0.415801	0.193043
C	-2.716067	-2.207591	0.194390
C	-2.725973	-0.914230	-1.822269
C	3.856728	1.126696	-0.718886
C	2.507839	0.953879	-1.394646
C	-3.269720	-1.919238	-1.041556
C	-0.039634	1.425501	0.986994
C	4.860198	0.036050	-1.070042
C	-0.420233	-3.264785	2.021119
C	-0.471060	0.343309	-3.570757
C	-1.425333	2.023685	1.141363
C	6.208531	0.243123	-0.398773
H	-1.861780	-1.853018	2.749245
H	-0.321246	-1.143463	2.357076
H	-0.355179	1.517839	-1.772138
H	-1.909921	1.568478	-2.555779
H	1.212790	-1.483640	0.353770
H	2.024796	-0.045793	0.965795
H	-3.147110	-2.989410	0.808450
H	-3.164685	-0.685750	-2.786336
H	3.738875	1.193643	0.367395
H	4.247248	2.099591	-1.033026
H	1.852292	1.798854	-1.159123
H	2.637927	0.953799	-2.479139
H	-4.130446	-2.473272	-1.393213
H	4.464578	-0.941300	-0.782619
H	4.991001	0.005339	-2.156018
H	-1.147082	-4.037259	1.768370
H	-0.022449	-3.497443	3.009418
H	0.401819	-3.337352	1.308096
H	-0.074408	1.150504	-4.187272
H	-1.208662	-0.194608	-4.167406
H	0.345119	-0.345111	-3.354833
H	-1.330318	3.097916	1.275414
H	-2.095057	1.825710	0.309932
H	6.115778	0.223748	0.688735
H	6.648273	1.203770	-0.673441
H	6.918064	-0.535621	-0.680859

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	1.791479
O2	C10	1.396748
O2	C14	1.422994
O3	C16	1.221851
N4	C16	1.354774
N4	C10	1.455565
N4	C5	1.429906
C5	C7	1.400476
C5	C6	1.401881
C6	C11	1.391346
C6	C8	1.506917
C7	C9	1.506309
C7	C12	1.392954
C8	H23	1.089257
C8	C18	1.526473
C8	H22	1.092265
C9	H24	1.089206
C9	C19	1.526361
C9	H25	1.092854
C10	H26	1.088582
C10	H27	1.090436
C11	H28	1.083563
C11	C15	1.384645
C12	H29	1.083557
C12	C15	1.383913
C13	H31	1.094401
C13	C14	1.518558
C13	H30	1.094704
C13	C17	1.523080
C14	H33	1.092267
C14	H32	1.095078
C15	H34	1.082343
C16	C20	1.517174
C17	H35	1.092859
C17	H36	1.094256
C17	C21	1.520356
C18	H37	1.090370
C18	H39	1.090613
C18	H38	1.090457
C19	H40	1.090407
C19	H41	1.090597
C19	H42	1.089355
C20	H43	1.086724
C20	H44	1.085819
C21	H45	1.091628
C21	H46	1.091631
C21	H47	1.090620

Solvation input


CPCM Dielectric	-0.02962557Eh
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	-1328.98810792	Eh
Nuclear Repulsion	1972.06804033	Eh
Electronic Energy	-3301.05614825	Eh
One Electron Energy	-5735.59386484	Eh
Two Electron Energy	2434.53771659	Eh
Potential Energy	-2653.24750689	Eh
Kinetic Energy	1324.25939897	Eh
Virial Ratio	2.00357083
Dispersion correction	-0.027273757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.63807	-26.37406	-0.73599
y	-8.55441	8.05721	-0.49720
z	-16.72453	15.53121	-1.19332
μ [Debye]			3.78114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98810792	Eh
Final Single Point Energy	-1329.01538168
CPCM Dielectric	-0.02962557	Eh
Nuclear Repulsion	1972.06804033	Eh
Dispersion correction	-0.027273757	Eh

Report data

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