pretilachlor_CONF1538_octanol

Title:	pretilachlor_CONF1538_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366401
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
pretilachlor_CONF1538_octanol
Cl	-2.802198	-2.744888	2.505147
O	2.612668	0.408711	-0.566382
O	-0.206669	-3.169360	1.313604
N	0.131447	-1.172288	0.325909
C	-0.340350	0.149952	0.066407
C	-1.113408	0.399232	-1.069916
C	-0.022947	1.162871	0.986887
C	1.431916	-1.639554	-0.170238
C	-1.489157	-0.682887	-2.050579
C	0.797298	0.838567	2.209401
C	2.088469	-0.736991	-1.187847
C	-1.576202	1.699920	-1.276108
C	-0.498581	2.443201	0.739816
C	-0.603005	-2.050111	1.046533
C	-1.270558	2.709031	-0.384227
C	-1.140560	-0.352881	-3.498327
C	1.011478	1.984063	3.184343
C	3.174179	1.354223	-1.450880
C	-1.973365	-1.548014	1.485577
C	2.149172	2.176423	-2.218007
C	2.822086	3.272548	-3.029413
H	2.116214	-1.800642	0.667600
H	1.287726	-2.608715	-0.651733
H	-2.567038	-0.858711	-1.978811
H	-1.014052	-1.625284	-1.777990
H	0.329913	0.008072	2.746584
H	1.771194	0.462141	1.888009
H	2.894717	-1.318970	-1.655926
H	1.382642	-0.489023	-1.987945
H	-2.188498	1.920070	-2.142259
H	-0.274488	3.249911	1.424993
H	-1.637602	3.712854	-0.558084
H	-1.422871	-1.179066	-4.151985
H	-0.070118	-0.183717	-3.625129
H	-1.660503	0.535940	-3.856470
H	0.070339	2.369463	3.579644
H	1.552840	2.816438	2.732308
H	1.602098	1.637943	4.032897
H	3.779450	2.021040	-0.830621
H	3.861962	0.862624	-2.154419
H	-2.606655	-1.354188	0.619988
H	-1.897769	-0.622382	2.054216
H	1.566781	1.538104	-2.887799
H	1.443084	2.620395	-1.511243
H	3.526532	2.861491	-3.755598
H	3.375320	3.961540	-2.388131
H	2.088701	3.858917	-3.583538

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	C19	1.777356
O2	C18	1.411249
O2	C11	1.404862
O3	C14	1.217016
N4	C8	1.468237
N4	C14	1.352513
N4	C5	1.427674
C5	C7	1.405003
C5	C6	1.396778
C6	C12	1.395881
C6	C9	1.507935
C7	C13	1.387990
C7	C10	1.507486
C8	H22	1.093703
C8	C11	1.510367
C8	H23	1.091742
C9	H24	1.094483
C9	C16	1.525253
C9	H25	1.090019
C10	H26	1.093954
C10	H27	1.092457
C10	C17	1.519390
C11	H28	1.099015
C11	H29	1.095371
C12	C15	1.381005
C12	H30	1.083324
C13	C15	1.389276
C13	H31	1.081881
C14	C19	1.524056
C15	H32	1.082870
C16	H34	1.091119
C16	H33	1.090665
C16	H35	1.090234
C17	H37	1.090989
C17	H38	1.090264
C17	H36	1.091118
C18	C20	1.521557
C18	H39	1.093489
C18	H40	1.099856
C19	H41	1.089894
C19	H42	1.088972
C20	H44	1.093246
C20	C21	1.520751
C20	H43	1.093276
C21	H46	1.091797
C21	H45	1.092042
C21	H47	1.090292

Solvation input


CPCM Dielectric	-0.02924699Eh
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	-1328.99524538	Eh
Nuclear Repulsion	1992.09938133	Eh
Electronic Energy	-3321.09462671	Eh
One Electron Energy	-5775.22979989	Eh
Two Electron Energy	2454.13517318	Eh
Potential Energy	-2653.22957137	Eh
Kinetic Energy	1324.23432599	Eh
Virial Ratio	2.00359522
Dispersion correction	-0.028603568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.04961	-19.61104	0.43856
y	24.72620	-22.32680	2.39940
z	-22.32065	20.27867	-2.04198
μ [Debye]			8.08560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99524538	Eh
Final Single Point Energy	-1329.02384895
CPCM Dielectric	-0.02924699	Eh
Nuclear Repulsion	1992.09938133	Eh
Dispersion correction	-0.028603568	Eh

Report data

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