butachlor_CONF566_water

Title:	butachlor_CONF566_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368625
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_CONF566_water
Cl	-1.602463	3.300696	1.696014
O	2.059630	-0.547526	-0.194803
O	0.715908	1.576371	1.663923
N	-0.130284	-0.222871	0.593885
C	-1.217874	-0.835951	-0.100529
C	-2.096386	-1.656681	0.619290
C	-1.377223	-0.621498	-1.474945
C	-1.951020	-1.904723	2.096391
C	-0.461856	0.252195	-2.290730
C	1.108916	-0.957797	0.748403
C	-3.138436	-2.273078	-0.066038
C	-2.436950	-1.254361	-2.120134
C	4.222275	0.247216	-0.816557
C	3.338798	-0.211908	0.322247
C	-3.308236	-2.076587	-1.426731
C	-0.217680	1.028508	1.107530
C	3.700723	1.467713	-1.567840
C	-1.314234	-3.258320	2.401003
C	0.422116	-0.557744	-3.235520
C	-1.576366	1.690305	0.948700
C	4.673934	1.943504	-2.635336
H	-2.942596	-1.870651	2.552665
H	-1.368459	-1.114983	2.571315
H	0.164216	0.873745	-1.652322
H	-1.072601	0.940758	-2.879209
H	0.874396	-2.013143	0.598646
H	1.478960	-0.836842	1.769903
H	-3.828423	-2.905981	0.479386
H	-2.579857	-1.091241	-3.181834
H	4.379751	-0.579795	-1.516114
H	5.203526	0.474648	-0.389541
H	3.792303	-1.079137	0.816126
H	3.249660	0.580292	1.074917
H	-4.127964	-2.556463	-1.945554
H	2.740452	1.237843	-2.036573
H	3.507988	2.276815	-0.856697
H	-1.242703	-3.414859	3.477647
H	-0.308402	-3.332457	1.987059
H	-1.905755	-4.074976	1.985427
H	1.083851	0.100391	-3.799813
H	-0.175598	-1.119793	-3.953790
H	1.043625	-1.268719	-2.691518
H	-1.831822	1.806159	-0.104000
H	-2.355077	1.088906	1.417049
H	5.633398	2.229941	-2.201002
H	4.284574	2.808244	-3.173842
H	4.867396	1.160312	-3.370945

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	1.775533
O2	C14	1.419948
O2	C10	1.400649
O3	C16	1.217092
N4	C10	1.449003
N4	C5	1.428611
N4	C16	1.355514
C5	C7	1.400143
C5	C6	1.401257
C6	C11	1.391218
C6	C8	1.504820
C7	C12	1.392769
C7	C9	1.505570
C8	C18	1.526601
C8	H22	1.092048
C8	H23	1.090238
C9	H25	1.092445
C9	H24	1.088970
C9	C19	1.526445
C10	H27	1.093172
C10	H26	1.091413
C11	C15	1.385253
C11	H28	1.083575
C12	H29	1.083622
C12	C15	1.384197
C13	C17	1.525141
C13	H31	1.094039
C13	C14	1.512680
C13	H30	1.094589
C14	H32	1.096207
C14	H33	1.096375
C15	H34	1.082318
C16	C20	1.519615
C17	H36	1.094311
C17	C21	1.520876
C17	H35	1.093010
C18	H39	1.090655
C18	H38	1.090204
C18	H37	1.090313
C19	H41	1.090446
C19	H40	1.090624
C19	H42	1.089815
C20	H44	1.089689
C20	H43	1.089430
C21	H45	1.091450
C21	H47	1.091759
C21	H46	1.090580

Solvation input


CPCM Dielectric	-0.03331363Eh
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	-1328.98921448	Eh
Nuclear Repulsion	1947.38170357	Eh
Electronic Energy	-3276.37091805	Eh
One Electron Energy	-5686.36439380	Eh
Two Electron Energy	2409.99347575	Eh
Potential Energy	-2653.25259912	Eh
Kinetic Energy	1324.26338464	Eh
Virial Ratio	2.00356865
Dispersion correction	-0.026135385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.72531	-21.67006	-0.94475
y	-16.16971	13.96515	-2.20456
z	-15.37086	14.67518	-0.69567
μ [Debye]			6.34768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98921448	Eh
Final Single Point Energy	-1329.01534987
CPCM Dielectric	-0.03331363	Eh
Nuclear Repulsion	1947.38170357	Eh
Dispersion correction	-0.026135385	Eh

Report data

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