butachlor_CONF831_water

Title:	butachlor_CONF831_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368610
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_CONF831_water
Cl	-2.728125	1.399342	2.108645
O	2.168553	-0.006237	-0.037765
O	0.639567	2.284232	1.663339
N	0.042327	0.278517	0.805196
C	-0.862007	-0.510415	0.029779
C	-1.549072	-1.553808	0.669442
C	-1.005195	-0.262931	-1.340414
C	-1.358097	-1.842011	2.137177
C	-0.277065	0.831800	-2.078473
C	1.345120	-0.277665	1.062447
C	-2.394968	-2.346401	-0.098170
C	-1.876936	-1.073842	-2.064803
C	4.226051	-0.338679	-1.197764
C	3.492646	-0.480058	0.118972
C	-2.561959	-2.107123	-1.453375
C	-0.203517	1.567832	1.148955
C	4.298854	1.088050	-1.729603
C	-2.612177	-2.309736	2.863297
C	0.656670	0.293068	-3.158843
C	-1.602243	2.102421	0.907422
C	5.004216	1.164166	-3.074690
H	-0.973735	-0.955777	2.640908
H	-0.577865	-2.602791	2.244034
H	0.295999	1.462860	-1.401700
H	-1.017145	1.488777	-2.542719
H	1.241048	-1.358141	1.208518
H	1.751739	0.144136	1.986542
H	-2.937715	-3.160703	0.363614
H	-2.014763	-0.889510	-3.123408
H	3.757013	-0.989289	-1.943278
H	5.238661	-0.725448	-1.051507
H	3.487227	-1.532638	0.430090
H	4.005398	0.085880	0.908655
H	-3.231412	-2.730014	-2.032477
H	3.293701	1.504118	-1.833197
H	4.817526	1.719630	-1.002155
H	-3.427240	-1.594561	2.747812
H	-2.407767	-2.411196	3.929182
H	-2.964731	-3.279102	2.512023
H	1.405230	-0.378522	-2.738343
H	1.180754	1.112309	-3.651997
H	0.110826	-0.256524	-3.925945
H	-1.594905	3.178968	1.053926
H	-1.990813	1.883694	-0.083717
H	4.475045	0.577933	-3.828690
H	6.023720	0.778635	-3.015275
H	5.060775	2.190809	-3.438245

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	1.790214
O2	C10	1.400779
O2	C14	1.415025
O3	C16	1.220086
N4	C10	1.439717
N4	C5	1.428813
N4	C16	1.356813
C5	C7	1.399707
C5	C6	1.403530
C6	C8	1.507905
C6	C11	1.390314
C7	C12	1.393646
C7	C9	1.507760
C8	C18	1.522739
C8	H23	1.094973
C8	H22	1.089445
C9	H25	1.093097
C9	H24	1.088421
C9	C19	1.526202
C10	H27	1.094169
C10	H26	1.095261
C11	C15	1.386261
C11	H28	1.082084
C12	H29	1.083337
C12	C15	1.382306
C13	H30	1.095026
C13	H31	1.093783
C13	C14	1.513824
C13	C17	1.524372
C14	H32	1.097610
C14	H33	1.098544
C15	H34	1.082368
C16	C20	1.516759
C17	H35	1.092784
C17	H36	1.094118
C17	C21	1.520720
C18	H38	1.090041
C18	H37	1.090477
C18	H39	1.089660
C19	H41	1.090422
C19	H42	1.090157
C19	H40	1.090044
C20	H43	1.086495
C20	H44	1.086823
C21	H46	1.091583
C21	H45	1.091882
C21	H47	1.090581

Solvation input


CPCM Dielectric	-0.03079287Eh
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	-1328.98771061	Eh
Nuclear Repulsion	1971.12822097	Eh
Electronic Energy	-3300.11593159	Eh
One Electron Energy	-5734.17533375	Eh
Two Electron Energy	2434.05940216	Eh
Potential Energy	-2653.26040565	Eh
Kinetic Energy	1324.27269504	Eh
Virial Ratio	2.00356046
Dispersion correction	-0.026676420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.94242	-24.99332	-0.05090
y	-8.93558	7.35631	-1.57927
z	-18.10265	17.11054	-0.99211
μ [Debye]			4.74232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98771061	Eh
Final Single Point Energy	-1329.01438703
CPCM Dielectric	-0.03079287	Eh
Nuclear Repulsion	1971.12822097	Eh
Dispersion correction	-0.026676420	Eh

Report data

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