butachlor_CONF919_water

Title:	butachlor_CONF919_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368603
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_CONF919_water
Cl	-1.696930	2.974252	0.921149
O	1.740698	-0.012952	-1.109712
O	1.014353	1.520240	1.490334
N	0.033867	-0.225285	0.443074
C	-1.145822	-0.890402	-0.017870
C	-1.562657	-2.042579	0.661719
C	-1.843796	-0.400289	-1.126465
C	-0.840736	-2.582271	1.867489
C	-1.403238	0.787015	-1.941866
C	1.315311	-0.732823	0.017295
C	-2.718228	-2.683648	0.230678
C	-3.005134	-1.067387	-1.515035
C	4.189693	-0.092472	-0.812939
C	2.973831	-0.472646	-1.641652
C	-3.443396	-2.194842	-0.844676
C	0.003666	0.905471	1.188275
C	4.333309	1.405880	-0.579616
C	-1.370624	-2.000584	3.175155
C	-0.907920	0.373727	-3.325380
C	-1.345165	1.393451	1.681948
C	5.617421	1.758150	0.155386
H	0.233883	-2.408536	1.803385
H	-0.969533	-3.666113	1.885993
H	-0.624707	1.355690	-1.438314
H	-2.249471	1.467880	-2.054400
H	1.197635	-1.793652	-0.226374
H	2.026173	-0.655858	0.844503
H	-3.053460	-3.573233	0.750352
H	-3.568639	-0.691646	-2.360829
H	5.065891	-0.464823	-1.353066
H	4.187442	-0.619572	0.146189
H	3.051611	-0.022121	-2.633262
H	2.941598	-1.560799	-1.782624
H	-4.347610	-2.697389	-1.162921
H	4.307072	1.925773	-1.542216
H	3.479585	1.777823	-0.008317
H	-1.196816	-0.926562	3.244158
H	-0.875994	-2.466767	4.027791
H	-2.442846	-2.171439	3.277189
H	-0.575334	1.245930	-3.889094
H	-1.694172	-0.112553	-3.903452
H	-0.069386	-0.319386	-3.257316
H	-2.178909	0.730779	1.476875
H	-1.278008	1.552840	2.756881
H	6.497899	1.444577	-0.408485
H	5.662375	1.270549	1.131063
H	5.699699	2.832762	0.322482

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	1.789270
O2	C14	1.419470
O2	C10	1.403322
O3	C16	1.220929
N4	C10	1.442561
N4	C16	1.354565
N4	C5	1.430565
C5	C7	1.398700
C5	C6	1.401108
C6	C11	1.390004
C6	C8	1.505430
C7	C9	1.506207
C7	C12	1.394529
C8	H23	1.091625
C8	C18	1.526149
C8	H22	1.090458
C9	H24	1.087689
C9	C19	1.526518
C9	H25	1.091948
C10	H26	1.094797
C10	H27	1.093399
C11	H28	1.083422
C11	C15	1.386069
C12	C15	1.382971
C12	H29	1.083553
C13	C14	1.519743
C13	H30	1.094580
C13	H31	1.094425
C13	C17	1.523195
C14	H32	1.091931
C14	H33	1.097720
C15	H34	1.082329
C16	C20	1.516965
C17	H36	1.092506
C17	H35	1.094338
C17	C21	1.520942
C18	H37	1.090181
C18	H39	1.090533
C18	H38	1.090401
C19	H41	1.090334
C19	H40	1.090470
C19	H42	1.090036
C20	H44	1.088759
C20	H43	1.084582
C21	H47	1.090634
C21	H46	1.091660
C21	H45	1.091568

Solvation input


CPCM Dielectric	-0.03584006Eh
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	-1328.98773119	Eh
Nuclear Repulsion	1962.77829659	Eh
Electronic Energy	-3291.76602778	Eh
One Electron Energy	-5717.57251271	Eh
Two Electron Energy	2425.80648493	Eh
Potential Energy	-2653.25067011	Eh
Kinetic Energy	1324.26293891	Eh
Virial Ratio	2.00356787
Dispersion correction	-0.026398339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.10238	-21.80412	-0.70174
y	-13.11836	10.34345	-2.77491
z	-5.80173	5.65607	-0.14566
μ [Debye]			7.28472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98773119	Eh
Final Single Point Energy	-1329.01412953
CPCM Dielectric	-0.03584006	Eh
Nuclear Repulsion	1962.77829659	Eh
Dispersion correction	-0.026398339	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License