butachlor_CONF112_water

Title:	butachlor_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368687
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_CONF112_water
Cl	-2.755375	1.671020	1.907547
O	2.327007	-0.490200	0.282317
O	0.562898	2.080336	1.869012
N	0.079103	0.157938	0.767996
C	-0.835746	-0.608158	-0.018081
C	-1.723902	-1.465732	0.644163
C	-0.806137	-0.516634	-1.415519
C	-1.741139	-1.640648	2.140299
C	0.136625	0.391173	-2.163222
C	1.289642	-0.516780	1.216162
C	-2.611238	-2.214811	-0.122307
C	-1.705141	-1.293521	-2.141786
C	4.289422	0.540666	-0.632869
C	3.084979	0.711918	0.265485
C	-2.605742	-2.129898	-1.504128
C	-0.184973	1.428538	1.156789
C	3.957570	0.366272	-2.110166
C	-1.259138	-3.025295	2.565555
C	-0.577782	1.407066	-3.049492
C	-1.493044	2.040128	0.692114
C	5.206927	0.316380	-2.975173
H	-2.761849	-1.492986	2.499037
H	-1.136562	-0.881640	2.634837
H	0.794218	-0.224240	-2.783186
H	0.786440	0.927757	-1.475271
H	1.043618	-1.565493	1.373244
H	1.599362	-0.090818	2.173521
H	-3.315049	-2.871824	0.375048
H	-1.699745	-1.240159	-3.223731
H	4.895428	-0.300440	-0.280763
H	4.908009	1.434207	-0.508042
H	3.409415	0.955909	1.284173
H	2.479129	1.551776	-0.095190
H	-3.303093	-2.718847	-2.085872
H	3.374494	-0.545647	-2.261021
H	3.319551	1.194209	-2.434753
H	-1.890574	-3.813842	2.155259
H	-1.278003	-3.119293	3.651744
H	-0.237176	-3.213377	2.233895
H	0.150015	2.021399	-3.580609
H	-1.206576	2.075493	-2.459733
H	-1.210007	0.928730	-3.797763
H	-1.380680	3.120432	0.648928
H	-1.845118	1.679266	-0.268646
H	5.839209	-0.533117	-2.710183
H	5.806218	1.220828	-2.854871
H	4.958672	0.223831	-4.032977

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	1.790809
O2	C10	1.396030
O2	C14	1.421229
O3	C16	1.221234
N4	C16	1.354740
N4	C10	1.456538
N4	C5	1.428905
C5	C7	1.400745
C5	C6	1.401007
C6	C8	1.506425
C6	C11	1.391388
C7	C12	1.392561
C7	C9	1.507307
C8	H22	1.091946
C8	C18	1.526570
C8	H23	1.089116
C9	H25	1.087869
C9	H24	1.093397
C9	C19	1.525743
C10	H27	1.092660
C10	H26	1.088578
C11	C15	1.384438
C11	H28	1.083687
C12	H29	1.083274
C12	C15	1.384636
C13	C17	1.524121
C13	C14	1.512300
C13	H31	1.093914
C13	H30	1.094843
C14	H32	1.096593
C14	H33	1.096587
C15	H34	1.082398
C16	C20	1.516910
C17	H36	1.094488
C17	H35	1.092855
C17	C21	1.520401
C18	H38	1.090412
C18	H39	1.090770
C18	H37	1.090349
C19	H41	1.090868
C19	H42	1.090148
C19	H40	1.090495
C20	H44	1.085006
C20	H43	1.086990
C21	H47	1.090479
C21	H45	1.091625
C21	H46	1.091627

Solvation input


CPCM Dielectric	-0.03071813Eh
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	-1328.98871068	Eh
Nuclear Repulsion	1974.30433075	Eh
Electronic Energy	-3303.29304143	Eh
One Electron Energy	-5739.85777501	Eh
Two Electron Energy	2436.56473358	Eh
Potential Energy	-2653.26011006	Eh
Kinetic Energy	1324.27139938	Eh
Virial Ratio	2.00356219
Dispersion correction	-0.027343637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.39946	-24.68816	-0.28870
y	-7.68788	6.92962	-0.75826
z	-17.91285	16.56943	-1.34342
μ [Debye]			3.98915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98871068	Eh
Final Single Point Energy	-1329.01605431
CPCM Dielectric	-0.03071813	Eh
Nuclear Repulsion	1974.30433075	Eh
Dispersion correction	-0.027343637	Eh

Report data

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