butachlor_CONF961_water

Title:	butachlor_CONF961_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368597
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_CONF961_water
Cl	-2.141614	2.760080	0.455477
O	1.914154	0.320198	-0.096840
O	0.540484	1.630821	2.199816
N	-0.199417	0.004977	0.820935
C	-1.278626	-0.666177	0.165893
C	-1.993474	-1.639947	0.877385
C	-1.584673	-0.360376	-1.163542
C	-1.652191	-2.029420	2.290436
C	-0.797280	0.616719	-1.991875
C	1.136389	-0.529282	0.701895
C	-3.043524	-2.288739	0.237346
C	-2.644642	-1.035279	-1.766062
C	3.992455	0.735331	-1.200372
C	3.261196	-0.106060	-0.177095
C	-3.371844	-1.987568	-1.074900
C	-0.384445	1.081858	1.623147
C	5.470628	0.374661	-1.271487
C	-0.686219	-3.210830	2.345134
C	0.141703	-0.097697	-2.962407
C	-1.797419	1.607853	1.783434
C	6.208743	1.152625	-2.349309
H	-2.573819	-2.304097	2.806392
H	-1.231367	-1.191493	2.847579
H	-0.228268	1.298090	-1.363408
H	-1.493501	1.235885	-2.560949
H	1.059681	-1.524719	0.254603
H	1.582140	-0.641573	1.697945
H	-3.611744	-3.034931	0.779734
H	-2.899918	-0.801881	-2.792974
H	3.887357	1.794840	-0.948269
H	3.530195	0.593925	-2.182590
H	3.310865	-1.165345	-0.463204
H	3.743339	-0.018017	0.806303
H	-4.197159	-2.495233	-1.557069
H	5.936397	0.562496	-0.299903
H	5.577686	-0.697856	-1.458366
H	-1.104845	-4.082369	1.840548
H	-0.480211	-3.490459	3.378619
H	0.267026	-2.979943	1.869231
H	0.727671	0.623197	-3.533549
H	-0.415956	-0.709434	-3.672554
H	0.837580	-0.754975	-2.440221
H	-2.564506	0.839547	1.763160
H	-1.863187	2.154751	2.720095
H	6.131971	2.229056	-2.185716
H	5.800814	0.940807	-3.339259
H	7.268886	0.897995	-2.368943

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	1.791526
O2	C14	1.415153
O2	C10	1.401611
O3	C16	1.220410
N4	C10	1.443600
N4	C5	1.429762
N4	C16	1.355527
C5	C7	1.398062
C5	C6	1.401947
C6	C11	1.390391
C6	C8	1.504951
C7	C12	1.393578
C7	C9	1.503608
C8	H23	1.090698
C8	H22	1.091355
C8	C18	1.527031
C9	H24	1.087663
C9	H25	1.091758
C9	C19	1.527747
C10	H26	1.094006
C10	H27	1.097004
C11	C15	1.385817
C11	H28	1.083449
C12	H29	1.083600
C12	C15	1.383251
C13	H31	1.094729
C13	C17	1.523199
C13	H30	1.094148
C13	C14	1.513200
C14	H32	1.098367
C14	H33	1.098765
C15	H34	1.082292
C16	C20	1.516199
C17	H35	1.093708
C17	C21	1.520441
C17	H36	1.093928
C18	H37	1.090612
C18	H38	1.090286
C18	H39	1.090169
C19	H42	1.090384
C19	H40	1.090527
C19	H41	1.090649
C20	H44	1.086626
C20	H43	1.085876
C21	H45	1.091495
C21	H47	1.090470
C21	H46	1.091455

Solvation input


CPCM Dielectric	-0.03560314Eh
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	-1328.98916945	Eh
Nuclear Repulsion	1943.84331935	Eh
Electronic Energy	-3272.83248880	Eh
One Electron Energy	-5679.53620426	Eh
Two Electron Energy	2406.70371547	Eh
Potential Energy	-2653.26429376	Eh
Kinetic Energy	1324.27512431	Eh
Virial Ratio	2.00355972
Dispersion correction	-0.025831986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.27500	-28.84872	-0.57373
y	-16.76825	14.23794	-2.53031
z	-10.59997	10.38502	-0.21495
μ [Debye]			6.61738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98916945	Eh
Final Single Point Energy	-1329.01500143
CPCM Dielectric	-0.03560314	Eh
Nuclear Repulsion	1943.84331935	Eh
Dispersion correction	-0.025831986	Eh

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