butachlor_CONF144_gas

Title:	butachlor_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368913
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_CONF144_gas
Cl	-1.803956	2.712387	0.779152
O	2.080796	-0.193428	-0.568983
O	0.761999	1.296540	2.277955
N	0.081078	-0.224123	0.739882
C	-0.985968	-0.879324	0.055320
C	-1.554579	-2.014840	0.651043
C	-1.435087	-0.407835	-1.181900
C	-1.087645	-2.560398	1.976464
C	-0.811749	0.748970	-1.915295
C	1.431475	-0.727721	0.532266
C	-2.610236	-2.647001	0.007781
C	-2.505203	-1.065853	-1.784461
C	3.391627	1.476576	-1.647254
C	2.610522	1.107429	-0.401950
C	-3.093959	-2.169393	-1.198443
C	-0.129066	0.783371	1.640926
C	4.511704	0.507209	-2.015491
C	-1.956391	-2.112051	3.150051
C	-0.047338	0.293933	-3.156393
C	-1.560549	1.273894	1.808915
C	5.560324	0.329350	-0.925808
H	-0.050893	-2.288050	2.175084
H	-1.105480	-3.651527	1.923736
H	-0.148050	1.314271	-1.266166
H	-1.603486	1.443009	-2.207398
H	1.352994	-1.799382	0.346984
H	1.998772	-0.565246	1.453894
H	-3.058688	-3.523437	0.460985
H	-2.879097	-0.699669	-2.733351
H	3.807027	2.476471	-1.486150
H	2.700050	1.567431	-2.489597
H	3.250968	1.143029	0.488930
H	1.815047	1.844350	-0.241197
H	-3.924736	-2.663900	-1.684416
H	4.084907	-0.463751	-2.274916
H	4.996173	0.875299	-2.923697
H	-3.001836	-2.377770	2.993284
H	-1.910273	-1.033755	3.301175
H	-1.626461	-2.582049	4.076402
H	0.366464	1.152673	-3.686713
H	-0.691528	-0.243003	-3.853586
H	0.776987	-0.362510	-2.884661
H	-2.324706	0.549850	1.541613
H	-1.692851	1.585990	2.842494
H	6.380524	-0.300421	-1.270716
H	5.145822	-0.143803	-0.035255
H	5.988158	1.287064	-0.622590

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	1.785755
O2	C10	1.385582
O2	C14	1.414475
O3	C16	1.209605
N4	C16	1.367876
N4	C10	1.456121
N4	C5	1.427060
C5	C7	1.398114
C5	C6	1.402712
C6	C8	1.507449
C6	C11	1.388461
C7	C9	1.504864
C7	C12	1.393275
C8	H23	1.092548
C8	C18	1.527430
C8	H22	1.090173
C9	H24	1.086936
C9	H25	1.092640
C9	C19	1.526993
C10	H26	1.090388
C10	H27	1.094359
C11	H28	1.083810
C11	C15	1.384584
C12	C15	1.381250
C12	H29	1.083642
C13	H30	1.094670
C13	C17	1.526382
C13	H31	1.093652
C13	C14	1.515644
C14	H32	1.097773
C14	H33	1.096209
C15	H34	1.082080
C16	C20	1.522490
C17	C21	1.522710
C17	H36	1.093178
C17	H35	1.091888
C18	H38	1.089811
C18	H39	1.089898
C18	H37	1.090017
C19	H42	1.088241
C19	H40	1.090828
C19	H41	1.090577
C20	H44	1.087747
C20	H43	1.086106
C21	H47	1.091879
C21	H46	1.090307
C21	H45	1.090092

Total SCF energy

	Value	Units
Total Energy	-1328.97716957	Eh
Nuclear Repulsion	1985.93589364	Eh
Electronic Energy	-3314.91306321	Eh
One Electron Energy	-5762.92416515	Eh
Two Electron Energy	2448.01110194	Eh
Potential Energy	-2653.28747709	Eh
Kinetic Energy	1324.31030752	Eh
Virial Ratio	2.00352399
Dispersion correction	-0.028242387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09093	-20.68255	-0.59162
y	-11.08959	10.00407	-1.08552
z	-8.89321	8.68467	-0.20855
μ [Debye]			3.18674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97716957	Eh
Final Single Point Energy	-1329.00541196
Nuclear Repulsion	1985.93589364	Eh
Dispersion correction	-0.028242387	Eh

Report data

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