butachlor_CONF52_water

Title:	butachlor_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368628
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_CONF52_water
Cl	-1.680499	2.760545	0.762913
O	2.129747	-0.365551	-0.270836
O	0.620754	1.201037	2.490231
N	0.027137	-0.258886	0.860123
C	-1.009661	-0.881347	0.095620
C	-1.674694	-1.978160	0.662093
C	-1.327641	-0.414073	-1.183540
C	-1.357180	-2.511592	2.035293
C	-0.591692	0.700383	-1.877927
C	1.357720	-0.848818	0.785159
C	-2.695417	-2.581303	-0.063868
C	-2.371805	-1.036365	-1.866579
C	3.530211	1.299244	-1.273281
C	2.678713	0.930347	-0.077858
C	-3.052649	-2.106957	-1.315791
C	-0.229743	0.731184	1.750155
C	4.725131	0.384837	-1.514561
C	-2.383816	-2.088940	3.083020
C	0.225628	0.192350	-3.063181
C	-1.639119	1.292894	1.791949
C	5.590802	0.867361	-2.668712
H	-0.363641	-2.208213	2.364489
H	-1.337716	-3.602173	1.982873
H	0.054643	1.236644	-1.186903
H	-1.319325	1.431380	-2.236745
H	1.235482	-1.917254	0.612427
H	1.861158	-0.711173	1.745120
H	-3.221013	-3.426246	0.364629
H	-2.645006	-0.675073	-2.850969
H	3.884554	2.320702	-1.106107
H	2.904024	1.340842	-2.170472
H	3.281773	0.946027	0.839285
H	1.885145	1.676613	0.038947
H	-3.859805	-2.575490	-1.863672
H	5.327607	0.328936	-0.602828
H	4.385389	-0.632897	-1.720366
H	-3.387513	-2.415228	2.809142
H	-2.410110	-1.006835	3.213333
H	-2.143946	-2.530597	4.050610
H	0.767847	1.012496	-3.535283
H	-0.412655	-0.260483	-3.822854
H	0.954744	-0.555659	-2.754294
H	-2.414261	0.622335	1.437497
H	-1.866003	1.599815	2.809565
H	5.981323	1.869147	-2.480375
H	5.022773	0.907165	-3.600064
H	6.443461	0.207600	-2.832828

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	1.792938
O2	C10	1.394524
O2	C14	1.420548
O3	C16	1.221401
N4	C16	1.355870
N4	C10	1.457426
N4	C5	1.430690
C5	C7	1.398466
C5	C6	1.402198
C6	C11	1.390207
C6	C8	1.506998
C7	C12	1.394298
C7	C9	1.505260
C8	H23	1.092014
C8	H22	1.089738
C8	C18	1.526548
C9	H25	1.092042
C9	C19	1.526741
C9	H24	1.087584
C10	H27	1.092667
C10	H26	1.089190
C11	C15	1.385615
C11	H28	1.083416
C12	H29	1.083602
C12	C15	1.383143
C13	H31	1.094894
C13	C14	1.513331
C13	H30	1.094021
C13	C17	1.523873
C14	H32	1.097761
C14	H33	1.095585
C15	H34	1.082219
C16	C20	1.517763
C17	C21	1.521276
C17	H35	1.094239
C17	H36	1.092503
C18	H39	1.090334
C18	H37	1.090358
C18	H38	1.090240
C19	H42	1.089284
C19	H40	1.090652
C19	H41	1.090672
C20	H44	1.086839
C20	H43	1.084496
C21	H45	1.091583
C21	H46	1.091631
C21	H47	1.090526

Solvation input


CPCM Dielectric	-0.02979105Eh
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	-1328.98938890	Eh
Nuclear Repulsion	1973.61962799	Eh
Electronic Energy	-3302.60901689	Eh
One Electron Energy	-5738.66240055	Eh
Two Electron Energy	2436.05338366	Eh
Potential Energy	-2653.25171677	Eh
Kinetic Energy	1324.26232787	Eh
Virial Ratio	2.00356958
Dispersion correction	-0.027692360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69125	-20.74923	-1.05799
y	-10.56384	9.07392	-1.48992
z	-11.39212	11.08943	-0.30269
μ [Debye]			4.70803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9893889	Eh
Final Single Point Energy	-1329.01708126
CPCM Dielectric	-0.02979105	Eh
Nuclear Repulsion	1973.61962799	Eh
Dispersion correction	-0.027692360	Eh

Report data

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