butachlor_CONF442_octanol

Title:	butachlor_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368731
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_CONF442_octanol
Cl	-1.227444	2.943911	2.370337
O	1.896704	-0.485844	-1.245831
O	0.627944	2.367954	0.250041
N	-0.202028	0.401439	-0.511776
C	-1.235779	-0.582877	-0.448597
C	-1.097384	-1.694981	0.390397
C	-2.378998	-0.405638	-1.242257
C	0.111882	-1.937536	1.253128
C	-2.559830	0.765681	-2.171537
C	0.786791	0.288896	-1.572521
C	-2.134249	-2.624316	0.430255
C	-3.388843	-1.359218	-1.171551
C	4.073427	-0.756010	-0.306083
C	2.856292	0.140650	-0.409495
C	-3.271416	-2.460494	-0.340322
C	-0.201035	1.484068	0.312931
C	5.220970	-0.104405	0.460724
C	0.928071	-3.140961	0.787723
C	-2.433757	0.370774	-3.641280
C	-1.332201	1.508061	1.331054
C	4.885855	0.263616	1.900244
H	-0.221285	-2.112274	2.279720
H	0.750557	-1.055994	1.290073
H	-1.847239	1.560339	-1.950572
H	-3.551574	1.193227	-2.005346
H	1.079088	1.294812	-1.887278
H	0.306836	-0.207128	-2.415054
H	-2.048318	-3.483171	1.085694
H	-4.283689	-1.227638	-1.768831
H	4.416015	-1.009975	-1.313360
H	3.795979	-1.696560	0.181108
H	2.438407	0.324487	0.585648
H	3.141116	1.115356	-0.828690
H	-4.071616	-3.187972	-0.288028
H	6.070609	-0.791520	0.456392
H	5.554767	0.789447	-0.075068
H	0.341781	-4.060268	0.827532
H	1.801822	-3.282205	1.425378
H	1.276289	-3.014639	-0.237170
H	-1.449949	-0.044227	-3.863783
H	-2.580306	1.238957	-4.285217
H	-3.178117	-0.376162	-3.920173
H	-2.302258	1.522012	0.834349
H	-1.300106	0.627824	1.972107
H	4.132822	1.050872	1.960891
H	5.770214	0.626569	2.426212
H	4.506339	-0.598085	2.454057

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	1.775598
O2	C14	1.418718
O2	C10	1.392428
O3	C16	1.213431
N4	C16	1.360966
N4	C5	1.428814
N4	C10	1.454513
C5	C7	1.402947
C5	C6	1.399943
C6	C8	1.505145
C6	C11	1.392961
C7	C12	1.390720
C7	C9	1.506071
C8	C18	1.526761
C8	H23	1.089214
C8	H22	1.093355
C9	H24	1.089997
C9	C19	1.527086
C9	H25	1.092690
C10	H27	1.089155
C10	H26	1.093790
C11	C15	1.383393
C11	H28	1.083797
C12	C15	1.384753
C12	H29	1.083885
C13	H31	1.094973
C13	H30	1.093833
C13	C14	1.515292
C13	C17	1.526249
C14	H33	1.098590
C14	H32	1.094867
C15	H34	1.082718
C16	C20	1.522067
C17	C21	1.523141
C17	H36	1.094287
C17	H35	1.092718
C18	H38	1.090869
C18	H37	1.091076
C18	H39	1.089779
C19	H40	1.090693
C19	H41	1.090813
C19	H42	1.090764
C20	H44	1.089402
C20	H43	1.089918
C21	H46	1.091086
C21	H45	1.091104
C21	H47	1.092369

Solvation input


CPCM Dielectric	-0.02664543Eh
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	-1329.00233921	Eh
Nuclear Repulsion	1950.12652769	Eh
Electronic Energy	-3279.12886691	Eh
One Electron Energy	-5691.24132958	Eh
Two Electron Energy	2412.11246268	Eh
Potential Energy	-2653.25305173	Eh
Kinetic Energy	1324.25071252	Eh
Virial Ratio	2.00358816
Dispersion correction	-0.026478366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.18240	-20.22478	-1.04238
y	-17.96795	16.28138	-1.68657
z	-9.86083	9.22443	-0.63639
μ [Debye]			5.29284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00233921	Eh
Final Single Point Energy	-1329.02881758
CPCM Dielectric	-0.02664543	Eh
Nuclear Repulsion	1950.12652769	Eh
Dispersion correction	-0.026478366	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License