pretilachlor_CONF187_octanol

Title:	pretilachlor_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366381
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_CONF187_octanol
Cl	-2.849747	-2.242993	1.459663
O	2.568456	0.276804	-0.979423
O	0.378529	-2.994639	0.725618
N	-0.142375	-0.952124	-0.077278
C	-0.920419	0.242020	0.005874
C	-2.065901	0.357566	-0.793093
C	-0.532672	1.267516	0.879095
C	0.684768	-1.187232	-1.260180
C	-2.512128	-0.709415	-1.757869
C	0.685963	1.169600	1.761343
C	2.180066	-1.074486	-1.039390
C	-2.824864	1.519794	-0.698274
C	-1.331391	2.406204	0.951880
C	-0.246403	-1.950667	0.827453
C	-2.466609	2.535294	0.170730
C	-2.336576	-0.289900	-3.215474
C	1.580876	2.402288	1.694417
C	3.942133	0.424283	-0.688669
C	-1.204874	-1.763592	1.988861
C	4.395707	1.839081	-0.984717
C	5.864391	2.030142	-0.636225
H	0.470150	-2.182318	-1.652936
H	0.384970	-0.475850	-2.028598
H	-3.568711	-0.920142	-1.576797
H	-1.987266	-1.647489	-1.580868
H	0.364216	1.018180	2.796484
H	1.273838	0.290590	1.504278
H	2.481585	-1.615444	-0.134783
H	2.677319	-1.573350	-1.883305
H	-3.718789	1.618537	-1.303028
H	-1.063791	3.203133	1.634543
H	-3.077155	3.426005	0.246150
H	-2.659055	-1.087435	-3.886184
H	-1.295828	-0.061722	-3.448493
H	-2.927757	0.596101	-3.450770
H	1.104808	3.282149	2.126987
H	1.844708	2.642825	0.665449
H	2.505694	2.229411	2.246134
H	4.137332	0.175865	0.364946
H	4.535898	-0.277794	-1.292138
H	-1.266079	-0.749852	2.372004
H	-0.911839	-2.431307	2.794895
H	4.233938	2.057950	-2.043580
H	3.790230	2.550623	-0.418264
H	6.051229	1.846573	0.423378
H	6.191408	3.047135	-0.853437
H	6.503965	1.352828	-1.205489

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	1.793177
O2	C11	1.407277
O2	C18	1.411834
O3	C14	1.220978
N4	C14	1.351461
N4	C5	1.427672
N4	C8	1.462429
C5	C6	1.401367
C5	C7	1.401608
C6	C12	1.391326
C6	C9	1.506107
C7	C13	1.392789
C7	C10	1.507654
C8	C11	1.515710
C8	H23	1.089224
C8	H22	1.091107
C9	C16	1.526900
C9	H25	1.089400
C9	H24	1.092502
C10	C17	1.524752
C10	H27	1.088273
C10	H26	1.094516
C11	H28	1.096295
C11	H29	1.099235
C12	C15	1.383747
C12	H30	1.083780
C13	C15	1.384045
C13	H31	1.082929
C14	C19	1.517410
C15	H32	1.082507
C16	H34	1.090651
C16	H33	1.090828
C16	H35	1.090806
C17	H37	1.089147
C17	H36	1.089914
C17	H38	1.090672
C18	H39	1.099963
C18	H40	1.099838
C18	C20	1.514935
C19	H42	1.086924
C19	H41	1.085455
C20	H44	1.092595
C20	C21	1.521507
C20	H43	1.093281
C21	H46	1.090136
C21	H47	1.091728
C21	H45	1.091496

Solvation input


CPCM Dielectric	-0.02591344Eh
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	-1328.99766623	Eh
Nuclear Repulsion	1967.46546957	Eh
Electronic Energy	-3296.46313580	Eh
One Electron Energy	-5726.63036696	Eh
Two Electron Energy	2430.16723116	Eh
Potential Energy	-2653.24809016	Eh
Kinetic Energy	1324.25042393	Eh
Virial Ratio	2.00358485
Dispersion correction	-0.026980362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.95002	-27.40369	0.54633
y	18.95054	-17.40259	1.54796
z	-11.20485	11.07186	-0.13298
μ [Debye]			4.18613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99766623	Eh
Final Single Point Energy	-1329.02464659
CPCM Dielectric	-0.02591344	Eh
Nuclear Repulsion	1967.46546957	Eh
Dispersion correction	-0.026980362	Eh

Report data

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