butachlor_CONF297_octanol

Title:	butachlor_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368745
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_CONF297_octanol
Cl	-2.640061	2.508560	1.086630
O	2.174399	-0.220302	-0.564402
O	0.669227	2.380778	1.235391
N	0.001460	0.584005	0.024394
C	-0.974670	-0.429479	-0.232469
C	-0.931581	-1.629276	0.498900
C	-1.934822	-0.205705	-1.222981
C	0.124175	-1.855236	1.554147
C	-1.984730	1.043482	-2.063697
C	1.144303	0.661132	-0.874425
C	-1.894220	-2.593267	0.226381
C	-2.882077	-1.201331	-1.459889
C	4.189747	-0.785347	0.577891
C	3.005237	0.157077	0.520342
C	-2.864696	-2.381182	-0.743096
C	-0.147649	1.505888	1.010529
C	5.070836	-0.795576	-0.668551
C	-0.044874	-3.105780	2.401114
C	-1.642822	0.774608	-3.527381
C	-1.416057	1.440194	1.842306
C	5.693821	0.552435	-0.996757
H	0.166929	-0.990714	2.221863
H	1.100111	-1.891755	1.066321
H	-1.318544	1.811125	-1.671828
H	-2.991917	1.462511	-2.006809
H	1.492577	1.696787	-0.904799
H	0.801442	0.385830	-1.870902
H	-1.897859	-3.526325	0.773256
H	-3.643676	-1.040211	-2.213924
H	3.832455	-1.799435	0.781988
H	4.789674	-0.496011	1.446003
H	2.458899	0.106160	1.469061
H	3.337937	1.195306	0.397953
H	-3.608887	-3.143613	-0.935185
H	5.866889	-1.528349	-0.516112
H	4.499788	-1.154254	-1.527727
H	0.016530	-4.019197	1.808677
H	-0.994624	-3.114422	2.937440
H	0.750540	-3.151918	3.145238
H	-0.639508	0.360907	-3.639237
H	-1.686272	1.698808	-4.105225
H	-2.341290	0.070870	-3.981902
H	-1.855266	0.452093	1.934133
H	-1.204397	1.832020	2.833925
H	4.945760	1.296089	-1.273543
H	6.387903	0.469539	-1.834385
H	6.252919	0.949248	-0.147207

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	1.791825
O2	C10	1.390733
O2	C14	1.417525
O3	C16	1.217901
N4	C10	1.455993
N4	C16	1.358147
N4	C5	1.430370
C5	C6	1.405799
C5	C7	1.397527
C6	C11	1.389323
C6	C8	1.509710
C7	C12	1.394521
C7	C9	1.506573
C8	H23	1.091677
C8	H22	1.093193
C8	C18	1.519800
C9	H24	1.089330
C9	H25	1.092359
C9	C19	1.526946
C10	H26	1.093068
C10	H27	1.089179
C11	H28	1.081519
C11	C15	1.388052
C12	C15	1.380631
C12	H29	1.083772
C13	H30	1.094389
C13	C17	1.526447
C13	H31	1.094187
C13	C14	1.514774
C14	H33	1.097081
C14	H32	1.095968
C15	H34	1.082598
C16	C20	1.518232
C17	H36	1.092213
C17	H35	1.092655
C17	C21	1.520843
C18	H38	1.090754
C18	H37	1.090451
C18	H39	1.090198
C19	H42	1.090731
C19	H41	1.090842
C19	H40	1.091008
C20	H44	1.087031
C20	H43	1.085210
C21	H45	1.090517
C21	H46	1.090982
C21	H47	1.091690

Solvation input


CPCM Dielectric	-0.02409947Eh
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	-1329.00090588	Eh
Nuclear Repulsion	1962.14067613	Eh
Electronic Energy	-3291.14158201	Eh
One Electron Energy	-5715.49506883	Eh
Two Electron Energy	2424.35348682	Eh
Potential Energy	-2653.26027964	Eh
Kinetic Energy	1324.25937376	Eh
Virial Ratio	2.00358052
Dispersion correction	-0.026540422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.08610	-26.39866	-0.31256
y	-15.63550	14.12450	-1.51100
z	-7.33247	7.27684	-0.05563
μ [Debye]			3.92450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00090588	Eh
Final Single Point Energy	-1329.0274463
CPCM Dielectric	-0.02409947	Eh
Nuclear Repulsion	1962.14067613	Eh
Dispersion correction	-0.026540422	Eh

Report data

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