butachlor_CONF70_octanol

Title:	butachlor_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368709
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_CONF70_octanol
Cl	-1.103723	1.045259	2.755019
O	2.083184	0.115963	-1.032228
O	0.461764	2.797479	0.232638
N	-0.173242	0.733252	-0.449002
C	-1.165466	-0.296996	-0.442157
C	-0.973029	-1.450870	0.324366
C	-2.314682	-0.128213	-1.230354
C	0.267852	-1.718583	1.131432
C	-2.537924	1.070007	-2.116462
C	0.879253	0.664769	-1.459355
C	-1.973019	-2.421772	0.315721
C	-3.287471	-1.121440	-1.206257
C	4.352979	0.385676	-0.325449
C	2.955831	0.971758	-0.310046
C	-3.123103	-2.259933	-0.434636
C	-0.313341	1.860392	0.297033
C	4.503185	-0.980229	0.339167
C	1.110328	-2.835414	0.520945
C	-2.222449	0.773802	-3.580262
C	-1.493000	1.936155	1.251555
C	4.164260	-0.983250	1.822516
H	-0.025361	-2.007571	2.143336
H	0.868328	-0.816886	1.236183
H	-1.950130	1.929146	-1.791910
H	-3.584015	1.374004	-2.034664
H	1.026603	1.664631	-1.879890
H	0.511246	0.012618	-2.249857
H	-1.845423	-3.314472	0.916980
H	-4.187644	-0.994832	-1.796551
H	5.005332	1.104944	0.179850
H	4.704623	0.332539	-1.360219
H	2.605490	1.105665	0.719556
H	2.978436	1.964582	-0.773908
H	-3.893976	-3.020098	-0.417770
H	3.892348	-1.721582	-0.182641
H	5.538036	-1.308878	0.210451
H	1.424378	-2.591640	-0.494310
H	0.557073	-3.774923	0.477742
H	2.006997	-3.012348	1.116594
H	-2.409354	1.652393	-4.199321
H	-2.841606	-0.038810	-3.963122
H	-1.179147	0.487774	-3.718440
H	-1.651140	2.977683	1.519656
H	-2.417841	1.527161	0.853286
H	4.772504	-0.258357	2.368574
H	4.348862	-1.962704	2.266479
H	3.117940	-0.736686	2.009862

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	1.790429
O2	C10	1.390351
O2	C14	1.419664
O3	C16	1.217812
N4	C16	1.358912
N4	C5	1.430373
N4	C10	1.460565
C5	C7	1.403723
C5	C6	1.398576
C6	C8	1.504264
C6	C11	1.393810
C7	C12	1.390467
C7	C9	1.506903
C8	C18	1.526359
C8	H23	1.088394
C8	H22	1.092446
C9	H25	1.092434
C9	H24	1.090392
C9	C19	1.526425
C10	H26	1.094662
C10	H27	1.088863
C11	C15	1.382722
C11	H28	1.083839
C12	C15	1.385129
C12	H29	1.083876
C13	C14	1.515174
C13	H30	1.094641
C13	H31	1.094178
C13	C17	1.526425
C14	H33	1.096074
C14	H32	1.095787
C15	H34	1.082765
C16	C20	1.519358
C17	H35	1.093165
C17	H36	1.093387
C17	C21	1.521579
C18	H39	1.090926
C18	H37	1.090319
C18	H38	1.091162
C19	H42	1.090589
C19	H40	1.090912
C19	H41	1.090997
C20	H43	1.087045
C20	H44	1.086842
C21	H45	1.092525
C21	H47	1.091182
C21	H46	1.091105

Solvation input


CPCM Dielectric	-0.02320380Eh
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	-1328.99872031	Eh
Nuclear Repulsion	2001.05993567	Eh
Electronic Energy	-3330.05865598	Eh
One Electron Energy	-5793.68378675	Eh
Two Electron Energy	2463.62513076	Eh
Potential Energy	-2653.24786550	Eh
Kinetic Energy	1324.24914518	Eh
Virial Ratio	2.00358662
Dispersion correction	-0.028907476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62262	-18.78439	-1.16177
y	-10.64064	10.03554	-0.60511
z	-12.63077	11.66010	-0.97067
μ [Debye]			4.14404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99872031	Eh
Final Single Point Energy	-1329.02762779
CPCM Dielectric	-0.0232038	Eh
Nuclear Repulsion	2001.05993567	Eh
Dispersion correction	-0.028907476	Eh

Report data

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