butachlor_CONF103_octanol

Title:	butachlor_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368775
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_CONF103_octanol
Cl	-0.668116	1.837368	2.479906
O	1.923068	-0.568491	-1.224736
O	0.651355	2.553369	-0.341971
N	-0.177906	0.489575	-0.778857
C	-1.219841	-0.476781	-0.616124
C	-1.152115	-1.425654	0.409217
C	-2.289429	-0.456343	-1.524107
C	-0.002106	-1.536973	1.374634
C	-2.405631	0.561009	-2.629483
C	0.872517	0.182217	-1.743221
C	-2.203049	-2.333601	0.533540
C	-3.307119	-1.390589	-1.371291
C	3.978148	-0.793316	-0.039001
C	2.854422	0.145857	-0.427951
C	-3.271487	-2.319375	-0.343745
C	-0.197004	1.698517	-0.160142
C	5.098337	-0.091210	0.723578
C	0.799878	-2.818754	1.164644
C	-3.322344	1.725654	-2.264515
C	-1.326709	1.973122	0.818423
C	4.665510	0.521292	2.048828
H	-0.397082	-1.528546	2.393297
H	0.658701	-0.675570	1.304003
H	-2.806982	0.063062	-3.514967
H	-1.429811	0.951197	-2.919472
H	1.225547	1.117574	-2.185876
H	0.426860	-0.424159	-2.531038
H	-2.176340	-3.064441	1.333450
H	-4.139546	-1.385026	-2.065418
H	4.391803	-1.249381	-0.943139
H	3.577064	-1.609074	0.570931
H	2.370198	0.544159	0.469398
H	3.252913	1.001039	-0.990976
H	-4.075856	-3.035163	-0.230864
H	5.894446	-0.816386	0.908923
H	5.539631	0.683932	0.089574
H	0.186441	-3.706358	1.325769
H	1.635200	-2.868154	1.864754
H	1.204679	-2.875869	0.154730
H	-4.323272	1.377859	-2.005238
H	-3.417360	2.414578	-3.104816
H	-2.940305	2.295863	-1.417259
H	-1.664098	2.998697	0.684300
H	-2.177988	1.304561	0.746201
H	4.179816	-0.218839	2.688731
H	3.967114	1.348753	1.914695
H	5.523930	0.912959	2.596653

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	1.792401
O2	C14	1.418654
O2	C10	1.391419
O3	C16	1.218009
N4	C16	1.358202
N4	C5	1.430369
N4	C10	1.458717
C5	C7	1.403164
C5	C6	1.398668
C6	C8	1.505637
C6	C11	1.394377
C7	C12	1.389914
C7	C9	1.506773
C8	C18	1.526511
C8	H23	1.087966
C8	H22	1.092589
C9	C19	1.526421
C9	H25	1.090213
C9	H24	1.092298
C10	H26	1.093374
C10	H27	1.089476
C11	C15	1.382531
C11	H28	1.083834
C12	C15	1.385555
C12	H29	1.083872
C13	H31	1.094690
C13	H30	1.093879
C13	C14	1.515285
C13	C17	1.526205
C14	H33	1.098694
C14	H32	1.094693
C15	H34	1.082638
C16	C20	1.519615
C17	H36	1.094325
C17	C21	1.522756
C17	H35	1.092713
C18	H38	1.091035
C18	H37	1.090920
C18	H39	1.089519
C19	H42	1.090383
C19	H41	1.090757
C19	H40	1.090891
C20	H43	1.087945
C20	H44	1.084834
C21	H45	1.092322
C21	H47	1.091055
C21	H46	1.091073

Solvation input


CPCM Dielectric	-0.02471142Eh
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	-1329.00061096	Eh
Nuclear Repulsion	1983.31229333	Eh
Electronic Energy	-3312.31290429	Eh
One Electron Energy	-5757.94077528	Eh
Two Electron Energy	2445.62787099	Eh
Potential Energy	-2653.24345082	Eh
Kinetic Energy	1324.24283986	Eh
Virial Ratio	2.00359282
Dispersion correction	-0.027936908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.49081	-15.81363	-1.32282
y	-9.60112	8.67937	-0.92175
z	-6.07617	5.32170	-0.75447
μ [Debye]			4.52462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00061096	Eh
Final Single Point Energy	-1329.02854787
CPCM Dielectric	-0.02471142	Eh
Nuclear Repulsion	1983.31229333	Eh
Dispersion correction	-0.027936908	Eh

Report data

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