butachlor_CONF667_octanol

Title:	butachlor_CONF667_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368712
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_CONF667_octanol
Cl	-1.793476	3.089558	1.977140
O	1.937818	-0.471607	-0.999214
O	0.721550	1.757231	1.507075
N	0.013172	-0.060340	0.351040
C	-1.078577	-0.837032	-0.148106
C	-1.638702	-1.815887	0.681436
C	-1.545122	-0.623055	-1.455296
C	-1.177865	-2.058984	2.095067
C	-0.945246	0.441825	-2.341689
C	1.345400	-0.640532	0.250364
C	-2.673105	-2.599769	0.176549
C	-2.581425	-1.429516	-1.915770
C	3.881649	0.972452	-0.584932
C	2.523636	0.800190	-1.244533
C	-3.136814	-2.413535	-1.112146
C	-0.182680	1.103481	1.029094
C	4.931642	-0.014769	-1.080125
C	-0.431548	-3.380638	2.258143
C	-1.870878	0.985833	-3.420297
C	-1.641099	1.523568	1.153930
C	6.281881	0.177133	-0.406264
H	-2.055169	-2.067814	2.746775
H	-0.546913	-1.244680	2.450765
H	-0.045810	0.039227	-2.814886
H	-0.599864	1.276269	-1.729646
H	1.251009	-1.715845	0.396970
H	1.954975	-0.243510	1.064312
H	-3.121225	-3.357767	0.808463
H	-2.968325	-1.293469	-2.916955
H	3.787448	0.909167	0.504376
H	4.213702	1.994658	-0.792811
H	1.850741	1.610154	-0.945326
H	2.631958	0.870763	-2.329565
H	-3.942079	-3.028777	-1.493426
H	4.588639	-1.039276	-0.914321
H	5.045113	0.096829	-2.163154
H	0.465753	-3.415945	1.639404
H	-1.056593	-4.230982	1.982700
H	-0.124136	-3.519738	3.295302
H	-1.375820	1.797145	-3.954399
H	-2.794409	1.384854	-2.997630
H	-2.138834	0.234952	-4.163692
H	-2.111556	1.613630	0.175530
H	-2.205554	0.787775	1.726887
H	6.663864	1.188801	-0.558466
H	7.026782	-0.516443	-0.799475
H	6.216211	0.010297	0.670815

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	1.775730
O2	C10	1.393176
O2	C14	1.421560
O3	C16	1.213873
N4	C10	1.456568
N4	C16	1.361100
N4	C5	1.429795
C5	C7	1.404349
C5	C6	1.400013
C6	C8	1.506592
C6	C11	1.392613
C7	C9	1.509806
C7	C12	1.391524
C8	C18	1.526549
C8	H23	1.089822
C8	H22	1.092915
C9	H25	1.090955
C9	C19	1.521885
C9	H24	1.093154
C10	H26	1.089358
C10	H27	1.091659
C11	C15	1.382188
C11	H28	1.083830
C12	H29	1.081930
C12	C15	1.386565
C13	H30	1.095204
C13	H31	1.094705
C13	C14	1.519522
C13	C17	1.523912
C14	H33	1.092707
C14	H32	1.094694
C15	H34	1.082751
C16	C20	1.522840
C17	H35	1.093049
C17	H36	1.094660
C17	C21	1.521204
C18	H37	1.090520
C18	H39	1.090665
C18	H38	1.090704
C19	H40	1.090218
C19	H41	1.091226
C19	H42	1.090073
C20	H43	1.089361
C20	H44	1.090083
C21	H45	1.092039
C21	H46	1.091119
C21	H47	1.091900

Solvation input


CPCM Dielectric	-0.02669599Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1329.00128913	Eh
Nuclear Repulsion	1933.33458469	Eh
Electronic Energy	-3262.33587382	Eh
One Electron Energy	-5657.64765396	Eh
Two Electron Energy	2395.31178013	Eh
Potential Energy	-2653.23640403	Eh
Kinetic Energy	1324.23511489	Eh
Virial Ratio	2.00359919
Dispersion correction	-0.025563346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.73372	-22.56864	-0.83491
y	-15.21649	13.57662	-1.63987
z	-13.00186	12.17538	-0.82649
μ [Debye]			5.12747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00128913	Eh
Final Single Point Energy	-1329.02685248
CPCM Dielectric	-0.02669599	Eh
Nuclear Repulsion	1933.33458469	Eh
Dispersion correction	-0.025563346	Eh

Report data

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