butachlor_CONF516_water

Title:	butachlor_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368630
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_CONF516_water
Cl	-2.341309	1.576065	2.093386
O	2.213871	-0.921526	-0.302562
O	1.039368	1.777958	1.636374
N	0.190774	-0.052856	0.604735
C	-0.891606	-0.709805	-0.058722
C	-1.700387	-1.571723	0.698969
C	-1.077856	-0.541884	-1.435780
C	-1.458112	-1.797745	2.170765
C	-0.218868	0.365882	-2.280527
C	1.388586	-0.850114	0.822761
C	-2.719789	-2.255266	0.045276
C	-2.110091	-1.251143	-2.047065
C	3.913573	-0.023652	-1.719963
C	3.034349	0.218801	-0.511143
C	-2.922852	-2.098076	-1.316282
C	0.122137	1.225113	1.049408
C	4.772325	1.189710	-2.065191
C	-2.717404	-1.999999	3.002110
C	-1.019404	1.354003	-3.122573
C	-1.168777	1.982559	0.802229
C	5.797308	1.548597	-0.998129
H	-0.893852	-0.965801	2.590363
H	-0.812832	-2.675154	2.284436
H	0.397323	-0.250554	-2.941265
H	0.478339	0.926063	-1.660711
H	1.076679	-1.870920	1.040016
H	1.920655	-0.462153	1.694451
H	-3.362725	-2.925687	0.600387
H	-2.273778	-1.144041	-3.111996
H	3.276601	-0.265809	-2.575745
H	4.555541	-0.892176	-1.544196
H	3.636871	0.403325	0.385982
H	2.427394	1.114971	-0.685778
H	-3.717005	-2.643641	-1.809309
H	5.291192	0.990534	-3.005352
H	4.123919	2.050160	-2.255334
H	-3.242342	-2.921338	2.751352
H	-3.415042	-1.171821	2.876127
H	-2.457892	-2.057874	4.059228
H	-0.345172	1.998511	-3.686995
H	-1.643238	1.994008	-2.497081
H	-1.669180	0.855535	-3.841536
H	-0.967019	3.048204	0.868174
H	-1.636554	1.767524	-0.153956
H	6.432331	2.372216	-1.326246
H	6.447862	0.700370	-0.776232
H	5.329218	1.856917	-0.062569

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	1.790853
O2	C14	1.420224
O2	C10	1.397336
O3	C16	1.221261
N4	C10	1.455304
N4	C16	1.354862
N4	C5	1.429442
C5	C7	1.399705
C5	C6	1.403968
C6	C8	1.508631
C6	C11	1.390585
C7	C12	1.393638
C7	C9	1.508475
C8	H23	1.095059
C8	C18	1.522451
C8	H22	1.089304
C9	H24	1.093736
C9	H25	1.088151
C9	C19	1.525216
C10	H27	1.092453
C10	H26	1.089280
C11	C15	1.385563
C11	H28	1.082118
C12	C15	1.382722
C12	H29	1.082748
C13	C14	1.514287
C13	H30	1.093954
C13	H31	1.094235
C13	C17	1.526068
C14	H32	1.096319
C14	H33	1.096363
C15	H34	1.082310
C16	C20	1.516997
C17	C21	1.522502
C17	H35	1.092152
C17	H36	1.094056
C18	H38	1.090160
C18	H39	1.090043
C18	H37	1.089635
C19	H40	1.090207
C19	H41	1.090878
C19	H42	1.089765
C20	H44	1.085977
C20	H43	1.086579
C21	H47	1.090615
C21	H46	1.091764
C21	H45	1.090533

Solvation input


CPCM Dielectric	-0.03056344Eh
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	-1328.98731262	Eh
Nuclear Repulsion	1966.92661970	Eh
Electronic Energy	-3295.91393232	Eh
One Electron Energy	-5725.15252635	Eh
Two Electron Energy	2429.23859403	Eh
Potential Energy	-2653.24971139	Eh
Kinetic Energy	1324.26239877	Eh
Virial Ratio	2.00356796
Dispersion correction	-0.026690098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.74659	-21.19560	-0.44900
y	-2.70789	2.13108	-0.57681
z	-15.33520	14.01352	-1.32169
μ [Debye]			3.83901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98731262	Eh
Final Single Point Energy	-1329.01400271
CPCM Dielectric	-0.03056344	Eh
Nuclear Repulsion	1966.9266197	Eh
Dispersion correction	-0.026690098	Eh

Report data

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