butachlor_CONF222_water

Title:	butachlor_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368664
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_CONF222_water
Cl	-2.376630	1.861410	1.932081
O	2.161845	-1.047734	-0.042473
O	1.015984	1.809298	1.696054
N	0.137693	-0.019942	0.685229
C	-0.940229	-0.645169	-0.015326
C	-1.873425	-1.384430	0.724392
C	-1.011366	-0.559506	-1.412234
C	-1.804825	-1.544151	2.221267
C	-0.020892	0.219546	-2.240810
C	1.271315	-0.869965	1.020023
C	-2.901768	-2.023564	0.038504
C	-2.052414	-1.224097	-2.055947
C	3.975874	-0.295955	-1.405932
C	3.065057	0.030399	-0.241581
C	-2.991637	-1.947119	-1.340616
C	0.113819	1.280474	1.064614
C	5.088390	0.734345	-1.576825
C	-1.484248	-2.975795	2.643343
C	-0.672091	1.226533	-3.183740
C	-1.109768	2.094760	0.687771
C	4.594940	2.152287	-1.832626
H	-2.769686	-1.258006	2.645504
H	-1.072225	-0.866789	2.658098
H	0.577177	-0.484569	-2.825760
H	0.681850	0.751487	-1.602919
H	0.887080	-1.858479	1.265865
H	1.768915	-0.466009	1.904537
H	-3.639465	-2.587645	0.596960
H	-2.126831	-1.177904	-3.135310
H	3.384968	-0.356137	-2.325671
H	4.422363	-1.281744	-1.249514
H	3.656449	0.192766	0.669881
H	2.521166	0.958379	-0.444843
H	-3.795332	-2.452355	-1.860475
H	5.727396	0.726451	-0.688965
H	5.723783	0.421100	-2.408143
H	-0.518195	-3.303589	2.257750
H	-2.238117	-3.678359	2.286761
H	-1.450143	-3.053536	3.730453
H	0.093168	1.772056	-3.736553
H	-1.267689	1.956378	-2.633506
H	-1.323197	0.748881	-3.915591
H	-0.840783	3.147548	0.688191
H	-1.537661	1.837234	-0.276669
H	3.923394	2.190307	-2.692675
H	5.429824	2.823372	-2.037516
H	4.056785	2.562332	-0.976932

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	1.791005
O2	C10	1.397692
O2	C14	1.420495
O3	C16	1.221586
N4	C10	1.455928
N4	C16	1.354838
N4	C5	1.429546
C5	C7	1.401339
C5	C6	1.401622
C6	C8	1.506934
C6	C11	1.391555
C7	C9	1.508144
C7	C12	1.392777
C8	C18	1.526605
C8	H22	1.092160
C8	H23	1.089194
C9	H24	1.093449
C9	H25	1.087986
C9	C19	1.525516
C10	H27	1.092315
C10	H26	1.088685
C11	C15	1.384158
C11	H28	1.083632
C12	H29	1.082911
C12	C15	1.384413
C13	H30	1.094857
C13	H31	1.093434
C13	C14	1.513872
C13	C17	1.525914
C14	H32	1.098577
C14	H33	1.094660
C15	H34	1.082332
C16	C20	1.517313
C17	H36	1.092216
C17	H35	1.093932
C17	C21	1.522986
C18	H39	1.090420
C18	H37	1.090591
C18	H38	1.090443
C19	H41	1.090948
C19	H42	1.089815
C19	H40	1.090330
C20	H44	1.086074
C20	H43	1.086607
C21	H45	1.091835
C21	H46	1.090581
C21	H47	1.090853

Solvation input


CPCM Dielectric	-0.03065798Eh
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	-1328.98782757	Eh
Nuclear Repulsion	1974.68583332	Eh
Electronic Energy	-3303.67366089	Eh
One Electron Energy	-5740.60693554	Eh
Two Electron Energy	2436.93327465	Eh
Potential Energy	-2653.24356457	Eh
Kinetic Energy	1324.25573700	Eh
Virial Ratio	2.00357340
Dispersion correction	-0.027092772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.96875	-22.38468	-0.41594
y	-5.52116	4.86714	-0.65401
z	-16.34677	15.02995	-1.31682
μ [Debye]			3.88384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98782757	Eh
Final Single Point Energy	-1329.01492034
CPCM Dielectric	-0.03065798	Eh
Nuclear Repulsion	1974.68583332	Eh
Dispersion correction	-0.027092772	Eh

Report data

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