acetochlor_CONF39_octanol

Title:	acetochlor_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369142
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF39_octanol
Cl	0.336928	-1.533867	-2.693311
O	-2.339465	0.436965	1.282969
O	-1.237007	-2.625738	-0.081441
N	-0.320966	-0.697414	0.681097
C	0.745377	0.253854	0.663115
C	0.677799	1.383527	-0.158010
C	1.823357	0.032315	1.532143
C	-0.476898	1.638641	-1.094288
C	-1.367788	-0.479887	1.671387
C	1.723891	2.303685	-0.077674
C	2.845404	0.971284	1.574476
C	2.792611	2.104100	0.776872
C	1.886498	-1.197461	2.388898
C	-0.336030	-1.806712	-0.101164
C	-0.076296	2.214191	-2.446619
C	0.839506	-2.014151	-1.039719
C	-3.329677	-0.057591	0.395737
C	-4.371753	1.015860	0.191406
H	-1.028642	0.716013	-1.263495
H	-1.180709	2.321242	-0.609278
H	-0.895485	-0.061727	2.560055
H	-1.803345	-1.446793	1.936702
H	1.702420	3.194039	-0.692686
H	3.686895	0.813364	2.237936
H	3.591224	2.833836	0.820511
H	2.815880	-1.220648	2.958505
H	1.062981	-1.241592	3.106711
H	1.842987	-2.116375	1.798296
H	0.659994	1.584460	-2.946933
H	0.337568	3.219844	-2.371164
H	-0.950883	2.278396	-3.095139
H	1.079342	-3.074881	-1.066633
H	1.733841	-1.451151	-0.791689
H	-2.893307	-0.334715	-0.570137
H	-3.791558	-0.960781	0.813862
H	-4.859045	1.288009	1.128753
H	-3.938724	1.916939	-0.245907
H	-5.141210	0.654190	-0.491321

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	C16	1.793774
O2	C9	1.391274
O2	C17	1.418551
O3	C14	1.217765
N4	C9	1.457336
N4	C14	1.357461
N4	C5	1.429098
C5	C7	1.402259
C5	C6	1.398204
C6	C10	1.395512
C6	C8	1.508319
C7	C13	1.500122
C7	C11	1.388537
C8	H20	1.093860
C8	C15	1.523332
C8	H19	1.088253
C9	H21	1.089798
C9	H22	1.093165
C10	C12	1.382840
C10	H23	1.082327
C11	H24	1.083155
C11	C12	1.386446
C12	H25	1.082683
C13	H26	1.090294
C13	H27	1.093336
C13	H28	1.093209
C14	C16	1.518487
C15	H31	1.090689
C15	H30	1.090099
C15	H29	1.090412
C16	H32	1.087839
C16	H33	1.085506
C17	H34	1.095504
C17	H35	1.097230
C17	C18	1.509957
C18	H37	1.091192
C18	H36	1.090934
C18	H38	1.090406

Solvation input


CPCM Dielectric	-0.02456613Eh
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	-1211.04868478	Eh
Nuclear Repulsion	1565.96294137	Eh
Electronic Energy	-2777.01162615	Eh
One Electron Energy	-4767.67752027	Eh
Two Electron Energy	1990.66589412	Eh
Potential Energy	-2417.97132964	Eh
Kinetic Energy	1206.92264485	Eh
Virial Ratio	2.00341864
Dispersion correction	-0.021962703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.86740	8.10918	1.24177
y	11.27458	-10.56854	0.70603
z	7.43845	-6.51282	0.92562
μ [Debye]			4.32648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04868478	Eh
Final Single Point Energy	-1211.07064749
CPCM Dielectric	-0.02456613	Eh
Nuclear Repulsion	1565.96294137	Eh
Dispersion correction	-0.021962703	Eh

Report data

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