butachlor_CONF1002_gas

Title:	butachlor_CONF1002_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368965
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_CONF1002_gas
Cl	-2.974593	1.426764	2.030198
O	2.014051	0.246065	-0.199552
O	0.249572	2.544644	1.415118
N	-0.126312	0.440889	0.657346
C	-0.962914	-0.480776	-0.041070
C	-1.607116	-1.490204	0.685500
C	-1.096589	-0.387768	-1.433669
C	-1.448900	-1.663670	2.173257
C	-0.409821	0.664216	-2.270390
C	1.224536	0.040427	0.932955
C	-2.411601	-2.391394	-0.002314
C	-1.904746	-1.318574	-2.078747
C	4.134827	0.162741	-1.280128
C	3.362380	-0.091197	-0.001873
C	-2.562417	-2.309784	-1.373914
C	-0.505460	1.723899	0.951366
C	5.610974	-0.187212	-1.138761
C	-0.672872	-2.929118	2.535116
C	-1.379111	1.547811	-3.054052
C	-1.964275	2.076361	0.707781
C	6.397295	0.055116	-2.418850
H	-2.441815	-1.709732	2.626439
H	-0.965157	-0.795219	2.617433
H	0.255319	0.156104	-2.973533
H	0.242818	1.287621	-1.664612
H	1.217739	-1.022373	1.208621
H	1.597206	0.613222	1.788453
H	-2.929753	-3.165883	0.550609
H	-2.014092	-1.267808	-3.155317
H	4.028285	1.214472	-1.560195
H	3.691224	-0.423790	-2.089960
H	3.460753	-1.149270	0.287974
H	3.793407	0.500632	0.819837
H	-3.190629	-3.020341	-1.894933
H	6.050082	0.398850	-0.325954
H	5.712663	-1.235847	-0.843505
H	-0.576317	-3.026473	3.616612
H	0.331524	-2.919510	2.110352
H	-1.170068	-3.826345	2.166108
H	-2.052223	2.096541	-2.394268
H	-1.999715	0.972721	-3.740984
H	-0.832398	2.282790	-3.644882
H	-2.057459	3.158857	0.721290
H	-2.361454	1.683938	-0.224241
H	6.004720	-0.541019	-3.243832
H	7.448473	-0.205048	-2.296261
H	6.350198	1.102390	-2.720530

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	1.786479
O2	C10	1.395777
O2	C14	1.403857
O3	C16	1.207792
N4	C16	1.369787
N4	C10	1.435660
N4	C5	1.427289
C5	C7	1.402088
C5	C6	1.400659
C6	C8	1.506169
C6	C11	1.390118
C7	C12	1.391274
C7	C9	1.509444
C8	H22	1.092417
C8	C18	1.527914
C8	H23	1.088810
C9	H24	1.093160
C9	H25	1.086986
C9	C19	1.527871
C10	H26	1.097990
C10	H27	1.094922
C11	C15	1.382278
C11	H28	1.083531
C12	H29	1.083299
C12	C15	1.382685
C13	H30	1.093584
C13	C17	1.523634
C13	H31	1.093906
C13	C14	1.514957
C14	H32	1.101457
C14	H33	1.100569
C15	H34	1.082129
C16	C20	1.520429
C17	H36	1.094144
C17	C21	1.521726
C17	H35	1.094047
C18	H39	1.090132
C18	H37	1.090153
C18	H38	1.090563
C19	H42	1.090032
C19	H40	1.090642
C19	H41	1.089841
C20	H44	1.086468
C20	H43	1.086583
C21	H45	1.090911
C21	H46	1.089811
C21	H47	1.090877

Total SCF energy

	Value	Units
Total Energy	-1328.97581751	Eh
Nuclear Repulsion	1936.24782582	Eh
Electronic Energy	-3265.22364333	Eh
One Electron Energy	-5663.56109662	Eh
Two Electron Energy	2398.33745329	Eh
Potential Energy	-2653.28391547	Eh
Kinetic Energy	1324.30809797	Eh
Virial Ratio	2.00352465
Dispersion correction	-0.024946074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.72806	-29.51186	0.21620
y	-10.80706	9.70611	-1.10096
z	-16.14672	15.42089	-0.72583
μ [Debye]			3.39659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97581751	Eh
Final Single Point Energy	-1329.00076358
Nuclear Repulsion	1936.24782582	Eh
Dispersion correction	-0.024946074	Eh

Report data

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