pretilachlor_CONF872_octanol

Title:	pretilachlor_CONF872_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366296
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_CONF872_octanol
Cl	-1.424956	-3.105870	2.172657
O	2.247607	-0.642541	-1.564982
O	0.979767	-1.740786	1.367934
N	0.101306	0.126708	0.438054
C	-1.056707	0.880961	0.077500
C	-1.670815	0.677350	-1.166610
C	-1.539156	1.840011	0.980900
C	1.401748	0.768371	0.270096
C	-1.199793	-0.354079	-2.161089
C	-0.913568	2.081629	2.330214
C	1.983052	0.667666	-1.130121
C	-2.771677	1.466783	-1.493083
C	-2.647429	2.596973	0.616555
C	0.011661	-1.082061	1.040096
C	-3.257771	2.417577	-0.613154
C	-2.280608	-1.354440	-2.561098
C	-0.254565	3.454470	2.440650
C	3.405291	-1.256546	-1.029670
C	-1.411505	-1.553954	1.308683
C	4.717883	-0.635756	-1.483414
C	4.847400	-0.499652	-2.991997
H	1.286569	1.830744	0.493550
H	2.090828	0.370346	1.014283
H	-0.339881	-0.897688	-1.775890
H	-0.850450	0.162975	-3.059482
H	-1.693955	2.004444	3.092042
H	-0.183543	1.308636	2.569814
H	1.283139	1.099490	-1.849860
H	2.879141	1.300161	-1.157235
H	-3.254406	1.336186	-2.454268
H	-3.039474	3.332595	1.309357
H	-4.117110	3.017610	-0.884656
H	-1.875411	-2.086333	-3.260896
H	-3.128317	-0.873985	-3.050321
H	-2.663792	-1.902617	-1.699164
H	0.190617	3.586585	3.427666
H	-0.976184	4.259378	2.295711
H	0.536729	3.583289	1.701091
H	3.374921	-1.284776	0.065463
H	3.359752	-2.294130	-1.370042
H	-1.964975	-1.687772	0.381040
H	-1.953690	-0.829466	1.915802
H	4.873391	0.336685	-1.007875
H	5.514072	-1.279588	-1.098624
H	5.839370	-0.138119	-3.265710
H	4.123585	0.204828	-3.404051
H	4.697492	-1.457433	-3.495175

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	1.776253
O2	C18	1.415554
O2	C11	1.405609
O3	C14	1.215988
N4	C8	1.459826
N4	C14	1.353371
N4	C5	1.428247
C5	C6	1.402282
C5	C7	1.403091
C6	C12	1.393444
C6	C9	1.508210
C7	C13	1.390686
C7	C10	1.506781
C8	H22	1.091712
C8	H23	1.089527
C8	C11	1.519429
C9	H24	1.087813
C9	H25	1.093844
C9	C16	1.526070
C10	C17	1.526818
C10	H26	1.093318
C10	H27	1.089891
C11	H29	1.097160
C11	H28	1.092874
C12	H30	1.083494
C12	C15	1.383680
C13	H31	1.083888
C13	C15	1.384516
C14	C19	1.523228
C15	H32	1.082689
C16	H33	1.090674
C16	H34	1.090315
C16	H35	1.090990
C17	H38	1.090728
C17	H36	1.090799
C17	H37	1.090696
C18	H40	1.092935
C18	H39	1.095918
C18	C20	1.521237
C19	H42	1.089698
C19	H41	1.088466
C20	C21	1.520237
C20	H44	1.093846
C20	H43	1.093600
C21	H45	1.090701
C21	H47	1.092248
C21	H46	1.090866

Solvation input


CPCM Dielectric	-0.03041332Eh
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	-1328.99669252	Eh
Nuclear Repulsion	1950.62231380	Eh
Electronic Energy	-3279.61900632	Eh
One Electron Energy	-5692.67315638	Eh
Two Electron Energy	2413.05415006	Eh
Potential Energy	-2653.23645767	Eh
Kinetic Energy	1324.23976515	Eh
Virial Ratio	2.00359219
Dispersion correction	-0.026366245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.21456	-16.76713	-0.55257
y	17.21089	-14.54502	2.66587
z	-16.47087	15.82444	-0.64643
μ [Debye]			7.11253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99669252	Eh
Final Single Point Energy	-1329.02305876
CPCM Dielectric	-0.03041332	Eh
Nuclear Repulsion	1950.6223138	Eh
Dispersion correction	-0.026366245	Eh

Report data

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