butachlor_CONF402_octanol

Title:	butachlor_CONF402_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368736
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_CONF402_octanol
Cl	-0.805978	3.202824	1.970647
O	1.831565	-0.836574	-1.427464
O	0.931946	2.198987	-0.102596
N	-0.142123	0.284619	-0.651121
C	-1.255917	-0.589934	-0.453021
C	-1.180755	-1.617779	0.495192
C	-2.407077	-0.400981	-1.232070
C	0.028818	-1.867705	1.355528
C	-2.534012	0.692765	-2.260268
C	0.763362	-0.005276	-1.753090
C	-2.283294	-2.454349	0.650589
C	-3.483132	-1.262697	-1.045616
C	3.340340	-0.217717	0.416744
C	3.070481	-0.237770	-1.076990
C	-3.424948	-2.283314	-0.111759
C	0.011076	1.426709	0.069938
C	4.733326	0.319866	0.723469
C	0.779958	-3.135450	0.956298
C	-2.544231	0.160226	-3.690898
C	-1.064702	1.665579	1.120198
C	5.002956	0.426839	2.215912
H	-0.299345	-1.964118	2.393818
H	0.709897	-1.018121	1.331317
H	-1.735424	1.427436	-2.156246
H	-3.466840	1.232623	-2.078358
H	1.105822	0.938066	-2.185382
H	0.178373	-0.531184	-2.507355
H	-2.243743	-3.247575	1.388196
H	-4.382721	-1.122320	-1.633577
H	3.245811	-1.231355	0.817591
H	2.596115	0.396466	0.928672
H	3.135333	0.775900	-1.487580
H	3.847020	-0.828232	-1.571725
H	-4.273697	-2.940834	0.027370
H	5.484352	-0.327015	0.260820
H	4.855588	1.304786	0.263183
H	1.643336	-3.290210	1.604987
H	1.138766	-3.081258	-0.070839
H	0.144693	-4.018655	1.040394
H	-2.642381	0.980225	-4.403526
H	-3.377346	-0.523271	-3.859427
H	-1.623789	-0.375237	-3.927233
H	-2.054956	1.694214	0.666370
H	-1.063221	0.867856	1.862841
H	4.906592	-0.541586	2.710240
H	4.302166	1.111805	2.696445
H	6.010115	0.796496	2.414011

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	1.775760
O2	C14	1.419969
O2	C10	1.392173
O3	C16	1.214159
N4	C16	1.359325
N4	C5	1.429903
N4	C10	1.455430
C5	C7	1.402779
C5	C6	1.400437
C6	C8	1.505227
C6	C11	1.392692
C7	C12	1.391120
C7	C9	1.506514
C8	C18	1.526687
C8	H23	1.089150
C8	H22	1.093175
C9	C19	1.526566
C9	H24	1.090094
C9	H25	1.093026
C10	H26	1.092726
C10	H27	1.089820
C11	C15	1.383402
C11	H28	1.083898
C12	C15	1.384606
C12	H29	1.083819
C13	C14	1.518047
C13	C17	1.524298
C13	H31	1.092319
C13	H30	1.094110
C14	H32	1.095590
C14	H33	1.093810
C15	H34	1.082619
C16	C20	1.522302
C17	C21	1.520372
C17	H36	1.094019
C17	H35	1.093864
C18	H37	1.090949
C18	H39	1.091185
C18	H38	1.089353
C19	H42	1.090774
C19	H40	1.090812
C19	H41	1.090711
C20	H44	1.089900
C20	H43	1.089671
C21	H47	1.090990
C21	H46	1.091420
C21	H45	1.091555

Solvation input


CPCM Dielectric	-0.02564934Eh
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	-1329.00005387	Eh
Nuclear Repulsion	1958.72264705	Eh
Electronic Energy	-3287.72270092	Eh
One Electron Energy	-5708.62425810	Eh
Two Electron Energy	2420.90155718	Eh
Potential Energy	-2653.25024194	Eh
Kinetic Energy	1324.25018807	Eh
Virial Ratio	2.00358683
Dispersion correction	-0.026844696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22618	-17.41851	-1.19233
y	-17.92165	16.38831	-1.53334
z	-6.86530	6.29747	-0.56784
μ [Debye]			5.14375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00005387	Eh
Final Single Point Energy	-1329.02689857
CPCM Dielectric	-0.02564934	Eh
Nuclear Repulsion	1958.72264705	Eh
Dispersion correction	-0.026844696	Eh

Report data

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