butachlor_CONF923_water

Title:	butachlor_CONF923_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368602
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_CONF923_water
Cl	-2.912413	2.092195	1.402652
O	2.165290	0.610884	-0.235009
O	0.434708	2.342890	1.613838
N	-0.120012	0.768129	0.093623
C	-0.892767	-0.376579	-0.273041
C	-0.612777	-1.621278	0.307713
C	-1.893774	-0.225881	-1.240758
C	0.469520	-1.842715	1.335445
C	-2.174897	1.079955	-1.935674
C	0.981393	1.151361	-0.753572
C	-1.383036	-2.713555	-0.083940
C	-2.638537	-1.345362	-1.599637
C	4.519853	0.273767	-0.388619
C	3.317583	0.989598	-0.964836
C	-2.390003	-2.579940	-1.024447
C	-0.317333	1.455171	1.244782
C	4.481114	-1.240087	-0.561511
C	-0.066247	-2.330971	2.678240
C	-1.734835	1.059952	-3.397692
C	-1.552717	1.123456	2.056845
C	5.679200	-1.925918	0.076266
H	1.056773	-0.941698	1.494771
H	1.166510	-2.587229	0.940796
H	-1.692713	1.910372	-1.421578
H	-3.248279	1.276742	-1.890196
H	1.036885	2.243870	-0.817175
H	0.786761	0.768724	-1.760219
H	-1.183714	-3.685332	0.351684
H	-3.424704	-1.243281	-2.338413
H	4.620237	0.531183	0.670444
H	5.409634	0.672122	-0.883846
H	3.458233	2.076882	-0.908414
H	3.199535	0.735772	-2.027476
H	-2.978606	-3.441148	-1.312980
H	3.563951	-1.646837	-0.128199
H	4.445583	-1.476847	-1.628859
H	-0.622810	-3.263271	2.580165
H	-0.727224	-1.594877	3.137049
H	0.756633	-2.511675	3.370205
H	-2.252455	0.282108	-3.960213
H	-0.663382	0.879966	-3.492601
H	-1.954182	2.014646	-3.876812
H	-1.851429	0.080689	2.026296
H	-1.395466	1.423175	3.089356
H	5.659951	-3.002752	-0.094671
H	5.697301	-1.765713	1.155544
H	6.619143	-1.545874	-0.327795

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	1.793097
O2	C10	1.400941
O2	C14	1.415574
O3	C16	1.220579
N4	C10	1.441423
N4	C16	1.355038
N4	C5	1.428968
C5	C6	1.401765
C5	C7	1.400429
C6	C11	1.392753
C6	C8	1.508852
C7	C12	1.391655
C7	C9	1.505705
C8	H22	1.087236
C8	C18	1.525955
C8	H23	1.093547
C9	H25	1.092219
C9	C19	1.526942
C9	H24	1.089215
C10	H26	1.095765
C10	H27	1.094363
C11	H28	1.083443
C11	C15	1.384337
C12	C15	1.384484
C12	H29	1.083637
C13	H30	1.094511
C13	C14	1.513239
C13	H31	1.093456
C13	C17	1.524187
C14	H32	1.097794
C14	H33	1.098893
C15	H34	1.082305
C16	C20	1.515142
C17	C21	1.520702
C17	H36	1.093869
C17	H35	1.092883
C18	H39	1.090230
C18	H38	1.090519
C18	H37	1.090213
C19	H42	1.090463
C19	H41	1.090603
C19	H40	1.090597
C20	H43	1.085138
C20	H44	1.086572
C21	H46	1.091254
C21	H47	1.091417
C21	H45	1.090487

Solvation input


CPCM Dielectric	-0.03332586Eh
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	-1328.98811579	Eh
Nuclear Repulsion	1955.92501472	Eh
Electronic Energy	-3284.91313051	Eh
One Electron Energy	-5703.49404180	Eh
Two Electron Energy	2418.58091129	Eh
Potential Energy	-2653.26118747	Eh
Kinetic Energy	1324.27307167	Eh
Virial Ratio	2.00356048
Dispersion correction	-0.025736316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.26946	-27.38071	-0.11124
y	-16.40831	14.73028	-1.67803
z	-10.20457	8.84308	-1.36150
μ [Debye]			5.49982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98811579	Eh
Final Single Point Energy	-1329.01385211
CPCM Dielectric	-0.03332586	Eh
Nuclear Repulsion	1955.92501472	Eh
Dispersion correction	-0.025736316	Eh

Report data

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