butachlor_CONF8_gas

Title:	butachlor_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368798
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_CONF8_gas
Cl	-2.741798	2.288766	1.179023
O	1.955440	-0.113583	-1.022750
O	0.692753	2.456015	0.893663
N	-0.153119	0.642983	-0.173727
C	-1.133689	-0.391557	-0.241405
C	-0.980938	-1.551118	0.528531
C	-2.234648	-0.227353	-1.091547
C	0.202642	-1.799502	1.425421
C	-2.423270	0.978815	-1.973454
C	0.850736	0.701420	-1.225127
C	-1.966465	-2.529762	0.455458
C	-3.192143	-1.234174	-1.137512
C	4.171676	-0.489698	-0.234246
C	2.930938	0.372845	-0.123539
C	-3.066811	-2.375563	-0.367464
C	-0.147049	1.588279	0.813929
C	5.275651	-0.021763	0.706045
C	1.147978	-2.852840	0.851072
C	-2.259549	0.649368	-3.456547
C	-1.269463	1.523532	1.838956
C	6.524869	-0.886291	0.616200
H	-0.158879	-2.131733	2.402459
H	0.760771	-0.881555	1.605503
H	-1.738247	1.778458	-1.695321
H	-3.424872	1.380170	-1.804573
H	1.140414	1.747960	-1.358825
H	0.380872	0.345786	-2.141386
H	-1.866485	-3.424315	1.058931
H	-4.057057	-1.110187	-1.778377
H	4.533809	-0.475655	-1.266338
H	3.914163	-1.529100	-0.009322
H	2.562099	0.357099	0.909728
H	3.173292	1.419014	-0.351750
H	-3.828494	-3.143305	-0.405794
H	5.534170	1.017052	0.480337
H	4.906028	-0.021441	1.735886
H	0.643428	-3.810001	0.718006
H	1.996156	-3.015033	1.517166
H	1.530039	-2.536207	-0.117092
H	-2.982753	-0.097617	-3.784069
H	-1.267438	0.253389	-3.675830
H	-2.404238	1.540123	-4.068024
H	-1.531827	0.512472	2.140105
H	-0.962854	2.098028	2.708845
H	6.938653	-0.880698	-0.393262
H	6.307441	-1.923895	0.874285
H	7.303730	-0.535127	1.293000

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	1.785739
O2	C14	1.413078
O2	C10	1.387645
O3	C16	1.210203
N4	C16	1.367145
N4	C5	1.427015
N4	C10	1.454848
C5	C6	1.400256
C5	C7	1.400648
C6	C8	1.505645
C6	C11	1.390808
C7	C12	1.390179
C7	C9	1.506048
C8	H23	1.089295
C8	C18	1.527435
C8	H22	1.093471
C9	H25	1.092160
C9	H24	1.089056
C9	C19	1.528040
C10	H26	1.094091
C10	H27	1.089394
C11	C15	1.382657
C11	H28	1.083698
C12	C15	1.382552
C12	H29	1.083585
C13	H30	1.093870
C13	H31	1.094194
C13	C14	1.515146
C13	C17	1.523769
C14	H32	1.097238
C14	H33	1.097855
C15	H34	1.082154
C16	C20	1.521409
C17	H36	1.094163
C17	H35	1.094035
C17	C21	1.521850
C18	H37	1.090153
C18	H38	1.090593
C18	H39	1.087919
C19	H41	1.090490
C19	H42	1.090084
C19	H40	1.090083
C20	H44	1.086629
C20	H43	1.087091
C21	H45	1.090991
C21	H47	1.089954
C21	H46	1.091103

Total SCF energy

	Value	Units
Total Energy	-1328.97817936	Eh
Nuclear Repulsion	1961.49737840	Eh
Electronic Energy	-3290.47555776	Eh
One Electron Energy	-5714.00412203	Eh
Two Electron Energy	2423.52856427	Eh
Potential Energy	-2653.28876639	Eh
Kinetic Energy	1324.31058702	Eh
Virial Ratio	2.00352455
Dispersion correction	-0.026980880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.43864	-29.61183	-0.17318
y	-16.16712	15.20846	-0.95866
z	-6.68950	6.63751	-0.05199
μ [Debye]			2.47969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97817936	Eh
Final Single Point Energy	-1329.00516024
Nuclear Repulsion	1961.4973784	Eh
Dispersion correction	-0.026980880	Eh

Report data

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