butachlor_CONF154_octanol

Title:	butachlor_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368756
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_CONF154_octanol
Cl	-1.649777	2.716948	0.153472
O	2.240715	-0.532607	0.224658
O	0.587863	1.538303	2.428181
N	0.002552	-0.125647	1.005742
C	-1.000349	-0.765640	0.211051
C	-1.903689	-1.632649	0.841399
C	-1.036824	-0.547576	-1.173889
C	-1.875418	-1.922185	2.319523
C	-0.040774	0.342775	-1.873112
C	1.272181	-0.823240	1.179544
C	-2.866254	-2.269327	0.063822
C	-2.013655	-1.212399	-1.911732
C	4.121811	0.728168	-0.547095
C	2.927462	0.697886	0.384175
C	-2.921577	-2.062742	-1.302808
C	-0.242615	1.009747	1.710862
C	3.772435	0.713957	-2.030858
C	-1.236161	-3.273465	2.633146
C	-0.586311	1.094535	-3.079633
C	-1.621334	1.634059	1.580830
C	5.002264	0.835911	-2.917301
H	-2.901771	-1.922160	2.693397
H	-1.352788	-1.142315	2.873546
H	0.805700	-0.270544	-2.194051
H	0.370188	1.063757	-1.169234
H	1.066634	-1.888481	1.086147
H	1.637083	-0.631678	2.193019
H	-3.579406	-2.931867	0.540751
H	-2.070322	-1.065384	-2.982400
H	4.789403	-0.106973	-0.311248
H	4.682159	1.640082	-0.318152
H	3.264703	0.806695	1.421845
H	2.268959	1.546651	0.163556
H	-3.675682	-2.563083	-1.897382
H	3.238157	-0.205709	-2.281820
H	3.084870	1.537799	-2.247425
H	-1.771339	-4.088986	2.144431
H	-1.249953	-3.464818	3.706805
H	-0.197811	-3.314453	2.302304
H	-1.480687	1.665662	-2.828508
H	-0.833253	0.433996	-3.910410
H	0.162127	1.796975	-3.446808
H	-2.431386	0.918848	1.469308
H	-1.806468	2.247907	2.458906
H	5.702775	0.016740	-2.742921
H	5.537288	1.769386	-2.730991
H	4.733940	0.817933	-3.974550

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	1.791873
O2	C10	1.390803
O2	C14	1.418161
O3	C16	1.218036
N4	C10	1.459041
N4	C16	1.358831
N4	C5	1.430711
C5	C7	1.402477
C5	C6	1.401808
C6	C8	1.506480
C6	C11	1.391588
C7	C12	1.393054
C7	C9	1.507897
C8	H23	1.090083
C8	H22	1.092329
C8	C18	1.527405
C9	H24	1.093472
C9	H25	1.088186
C9	C19	1.522645
C10	H27	1.094066
C10	H26	1.088904
C11	C15	1.383263
C11	H28	1.083977
C12	C15	1.384989
C12	H29	1.082199
C13	C17	1.524407
C13	H31	1.094528
C13	H30	1.094881
C13	C14	1.514810
C14	H32	1.096508
C14	H33	1.096677
C15	H34	1.082836
C16	C20	1.519059
C17	H36	1.094697
C17	C21	1.520899
C17	H35	1.092804
C18	H39	1.090554
C18	H37	1.091024
C18	H38	1.090665
C19	H41	1.089717
C19	H40	1.090485
C19	H42	1.090137
C20	H44	1.087245
C20	H43	1.086346
C21	H47	1.090915
C21	H46	1.091942
C21	H45	1.091863

Solvation input


CPCM Dielectric	-0.02365066Eh
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	-1328.99954635	Eh
Nuclear Repulsion	1980.84828574	Eh
Electronic Energy	-3309.84783209	Eh
One Electron Energy	-5753.15142904	Eh
Two Electron Energy	2443.30359695	Eh
Potential Energy	-2653.24348218	Eh
Kinetic Energy	1324.24393583	Eh
Virial Ratio	2.00359119
Dispersion correction	-0.027609725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99262	-19.91789	-0.92527
y	-11.53124	10.19735	-1.33389
z	-9.89031	9.87974	-0.01058
μ [Debye]			4.12642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99954635	Eh
Final Single Point Energy	-1329.02715608
CPCM Dielectric	-0.02365066	Eh
Nuclear Repulsion	1980.84828574	Eh
Dispersion correction	-0.027609725	Eh

Report data

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