butachlor_CONF144_water

Title:	butachlor_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368678
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_CONF144_water
Cl	-1.740435	2.838998	0.926312
O	2.079307	-0.262595	-0.556345
O	0.763747	1.349088	2.233456
N	0.077889	-0.224240	0.755164
C	-0.985697	-0.887067	0.064511
C	-1.538791	-2.034149	0.651755
C	-1.436552	-0.407811	-1.169603
C	-1.087958	-2.569156	1.985713
C	-0.841335	0.777949	-1.881454
C	1.423238	-0.754976	0.571654
C	-2.576786	-2.681372	-0.007874
C	-2.489310	-1.080875	-1.788777
C	3.384633	1.392939	-1.689329
C	2.603215	1.052707	-0.437355
C	-3.058200	-2.203758	-1.216551
C	-0.135728	0.799742	1.615967
C	4.549800	0.459705	-2.006989
C	-1.963917	-2.087577	3.138676
C	-0.105510	0.372326	-3.156924
C	-1.562096	1.286206	1.801476
C	5.595524	0.382851	-0.904797
H	-0.048927	-2.310673	2.191077
H	-1.127146	-3.659673	1.947021
H	-0.169406	1.336393	-1.232769
H	-1.646940	1.467685	-2.143316
H	1.334980	-1.830632	0.426023
H	2.000146	-0.576894	1.482385
H	-3.014798	-3.567274	0.436457
H	-2.864606	-0.713225	-2.736453
H	3.761343	2.411849	-1.558954
H	2.700575	1.430321	-2.542054
H	3.241078	1.120616	0.452379
H	1.798029	1.785045	-0.313784
H	-3.874609	-2.711244	-1.713764
H	4.178041	-0.543283	-2.230967
H	5.023108	0.811495	-2.927074
H	-3.011597	-2.341785	2.973381
H	-1.901193	-1.007697	3.275010
H	-1.652231	-2.553284	4.074157
H	0.317339	1.248520	-3.649733
H	-0.775693	-0.112873	-3.867943
H	0.710238	-0.318736	-2.946062
H	-2.332445	0.613104	1.440577
H	-1.726912	1.484099	2.858332
H	6.453861	-0.212056	-1.219313
H	5.201899	-0.075720	0.003495
H	5.964610	1.375528	-0.638535

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	1.791335
O2	C10	1.394721
O2	C14	1.420795
O3	C16	1.221527
N4	C16	1.354678
N4	C10	1.457848
N4	C5	1.430929
C5	C7	1.398569
C5	C6	1.402343
C6	C8	1.506296
C6	C11	1.389763
C7	C9	1.505670
C7	C12	1.394522
C8	H23	1.091907
C8	C18	1.525957
C8	H22	1.090217
C9	H24	1.088182
C9	H25	1.092386
C9	C19	1.527348
C10	H26	1.089052
C10	H27	1.092688
C11	H28	1.083562
C11	C15	1.385920
C12	C15	1.382731
C12	H29	1.083561
C13	H30	1.094114
C13	C17	1.526253
C13	H31	1.093834
C13	C14	1.514533
C14	H32	1.096863
C14	H33	1.095406
C15	H34	1.082260
C16	C20	1.518416
C17	C21	1.521273
C17	H36	1.092855
C17	H35	1.092866
C18	H38	1.090258
C18	H39	1.090484
C18	H37	1.090678
C19	H42	1.089713
C19	H40	1.090586
C19	H41	1.090922
C20	H44	1.087782
C20	H43	1.084782
C21	H47	1.092029
C21	H46	1.090973
C21	H45	1.090677

Solvation input


CPCM Dielectric	-0.03031757Eh
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	-1328.98908486	Eh
Nuclear Repulsion	1979.97909170	Eh
Electronic Energy	-3308.96817656	Eh
One Electron Energy	-5751.39292370	Eh
Two Electron Energy	2442.42474714	Eh
Potential Energy	-2653.24180097	Eh
Kinetic Energy	1324.25271611	Eh
Virial Ratio	2.00357664
Dispersion correction	-0.028007076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.70802	-20.72882	-1.02080
y	-11.45950	9.83618	-1.62331
z	-9.52295	9.24866	-0.27429
μ [Debye]			4.92376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98908486	Eh
Final Single Point Energy	-1329.01709194
CPCM Dielectric	-0.03031757	Eh
Nuclear Repulsion	1979.9790917	Eh
Dispersion correction	-0.028007076	Eh

Report data

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