butachlor_CONF51_water

Title:	butachlor_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368632
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_CONF51_water
Cl	-1.723288	2.770961	0.783663
O	2.117228	-0.365617	-0.295422
O	0.632247	1.245655	2.424842
N	0.019649	-0.265857	0.851001
C	-1.017681	-0.894196	0.092091
C	-1.670462	-1.998540	0.658034
C	-1.348732	-0.422830	-1.182420
C	-1.343297	-2.533184	2.028478
C	-0.632884	0.706514	-1.874112
C	1.354053	-0.846385	0.768334
C	-2.693088	-2.604518	-0.062727
C	-2.389937	-1.052897	-1.863058
C	3.545858	1.279525	-1.293827
C	2.661966	0.934175	-0.115234
C	-3.060690	-2.129251	-1.311323
C	-0.229725	0.745128	1.718788
C	4.756864	0.372057	-1.472000
C	-2.337058	-2.073874	3.092368
C	0.183807	0.220294	-3.069026
C	-1.646451	1.286171	1.785214
C	5.668517	0.845653	-2.594057
H	-0.334524	-2.258447	2.336766
H	-1.358517	-3.624103	1.982119
H	0.011064	1.247999	-1.184673
H	-1.374398	1.428999	-2.221873
H	1.236555	-1.916331	0.602197
H	1.862691	-0.700514	1.724408
H	-3.208945	-3.455883	0.365297
H	-2.672864	-0.688657	-2.843609
H	3.885022	2.308595	-1.141928
H	2.947643	1.291862	-2.210784
H	3.241797	0.969051	0.816170
H	1.865751	1.682140	-0.033857
H	-3.866879	-2.602748	-1.856492
H	5.320331	0.334813	-0.534733
H	4.434167	-0.651492	-1.676414
H	-3.357284	-2.355471	2.829223
H	-2.315707	-0.992515	3.230043
H	-2.103607	-2.531271	4.054350
H	0.930077	-0.515086	-2.770614
H	0.705851	1.053796	-3.540482
H	-0.451919	-0.240319	-3.826349
H	-2.416839	0.610603	1.429420
H	-1.864360	1.571449	2.811460
H	6.529556	0.187343	-2.715087
H	6.047594	1.850661	-2.399489
H	5.141033	0.874270	-3.549338

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	1.792654
O2	C10	1.394687
O2	C14	1.420798
O3	C16	1.221489
N4	C16	1.355482
N4	C10	1.457560
N4	C5	1.430667
C5	C7	1.398628
C5	C6	1.402138
C6	C11	1.390133
C6	C8	1.506983
C7	C12	1.394403
C7	C9	1.505422
C8	H23	1.092010
C8	H22	1.090021
C8	C18	1.526561
C9	H25	1.092138
C9	C19	1.526831
C9	H24	1.087751
C10	H27	1.092734
C10	H26	1.089124
C11	C15	1.385641
C11	H28	1.083575
C12	H29	1.083605
C12	C15	1.383061
C13	H31	1.094908
C13	C14	1.513147
C13	H30	1.094116
C13	C17	1.523739
C14	H32	1.097695
C14	H33	1.095460
C15	H34	1.082289
C16	C20	1.517976
C17	C21	1.521321
C17	H35	1.094236
C17	H36	1.092507
C18	H39	1.090468
C18	H37	1.090598
C18	H38	1.090297
C19	H40	1.089382
C19	H41	1.090654
C19	H42	1.090802
C20	H44	1.087221
C20	H43	1.084656
C21	H46	1.091603
C21	H47	1.091614
C21	H45	1.090600

Solvation input


CPCM Dielectric	-0.02995712Eh
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	-1328.98958056	Eh
Nuclear Repulsion	1971.67271649	Eh
Electronic Energy	-3300.66229706	Eh
One Electron Energy	-5734.77540954	Eh
Two Electron Energy	2434.11311248	Eh
Potential Energy	-2653.24641551	Eh
Kinetic Energy	1324.25683494	Eh
Virial Ratio	2.00357389
Dispersion correction	-0.027624049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.04028	-21.09219	-1.05191
y	-10.63537	9.09846	-1.53691
z	-11.21832	10.94744	-0.27088
μ [Debye]			4.78370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98958056	Eh
Final Single Point Energy	-1329.01720461
CPCM Dielectric	-0.02995712	Eh
Nuclear Repulsion	1971.67271649	Eh
Dispersion correction	-0.027624049	Eh

Report data

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