butachlor_CONF1123_gas

Title:	butachlor_CONF1123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368951
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_CONF1123_gas
Cl	-2.193075	2.632370	0.461721
O	1.882890	0.374082	-0.306083
O	0.612670	1.570743	2.210429
N	-0.134902	-0.002588	0.767893
C	-1.221158	-0.678446	0.137168
C	-1.894480	-1.677843	0.855018
C	-1.585798	-0.355408	-1.173165
C	-1.495103	-2.084806	2.249600
C	-0.862875	0.665112	-2.009154
C	1.207968	-0.477267	0.565689
C	-2.954645	-2.336282	0.245476
C	-2.654848	-1.041476	-1.744192
C	3.900234	1.148012	-1.293117
C	3.272403	0.165292	-0.324693
C	-3.337170	-2.019616	-1.046871
C	-0.306372	1.056171	1.619643
C	5.424763	1.082439	-1.310871
C	-0.502309	-3.246191	2.258557
C	0.025147	0.012576	-3.067026
C	-1.727307	1.563633	1.812615
C	5.990981	-0.241815	-1.809398
H	-2.392162	-2.384189	2.796233
H	-1.070264	-1.248451	2.806558
H	-0.259858	1.325088	-1.391386
H	-1.605697	1.298286	-2.499858
H	1.142160	-1.492578	0.155109
H	1.725160	-0.531383	1.532642
H	-3.488457	-3.102884	0.794690
H	-2.957895	-0.791650	-2.754071
H	3.582698	2.155167	-1.012913
H	3.510161	0.963716	-2.298773
H	3.504576	-0.868757	-0.619612
H	3.694954	0.312009	0.681172
H	-4.171171	-2.533267	-1.506895
H	5.796990	1.889101	-1.946416
H	5.811024	1.292613	-0.308886
H	-0.267084	-3.548026	3.279333
H	0.434484	-2.979314	1.769939
H	-0.908118	-4.112796	1.736534
H	-0.549485	-0.624817	-3.740182
H	0.799747	-0.598994	-2.606755
H	0.521136	0.773601	-3.670006
H	-2.468719	0.770064	1.871917
H	-1.749876	2.155106	2.724002
H	5.603658	-0.487894	-2.799667
H	5.746651	-1.072478	-1.146458
H	7.077753	-0.201314	-1.883184

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	1.784392
O2	C14	1.405235
O2	C10	1.392947
O3	C16	1.207663
N4	C10	1.438578
N4	C5	1.426377
N4	C16	1.369617
C5	C7	1.397959
C5	C6	1.402664
C6	C11	1.388896
C6	C8	1.506645
C7	C12	1.392706
C7	C9	1.504313
C8	H23	1.090954
C8	H22	1.092315
C8	C18	1.527919
C9	H24	1.086662
C9	H25	1.092467
C9	C19	1.527573
C10	H26	1.097161
C10	H27	1.097914
C11	C15	1.384472
C11	H28	1.083637
C12	H29	1.083562
C12	C15	1.381513
C13	H30	1.092568
C13	C17	1.526042
C13	H31	1.094288
C13	C14	1.515835
C14	H33	1.100836
C14	H32	1.100063
C15	H34	1.082135
C16	C20	1.521122
C17	H35	1.092325
C17	H36	1.094232
C17	C21	1.524067
C18	H39	1.090043
C18	H37	1.090146
C18	H38	1.089749
C19	H42	1.090298
C19	H41	1.088978
C19	H40	1.090693
C20	H44	1.086727
C20	H43	1.087640
C21	H46	1.090499
C21	H47	1.090027
C21	H45	1.091424

Total SCF energy

	Value	Units
Total Energy	-1328.97460737	Eh
Nuclear Repulsion	1954.14403046	Eh
Electronic Energy	-3283.11863783	Eh
One Electron Energy	-5699.51296661	Eh
Two Electron Energy	2416.39432878	Eh
Potential Energy	-2653.28964616	Eh
Kinetic Energy	1324.31503880	Eh
Virial Ratio	2.00351847
Dispersion correction	-0.026113425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.15196	-28.30912	-0.15716
y	-16.96876	15.59494	-1.37382
z	-9.93080	9.73310	-0.19770
μ [Debye]			3.55049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97460737	Eh
Final Single Point Energy	-1329.00072079
Nuclear Repulsion	1954.14403046	Eh
Dispersion correction	-0.026113425	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License