acetochlor_CONF55_octanol

Title:	acetochlor_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266032
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF55_octanol
Cl	0.596811	-3.314910	-1.729373
O	-2.369938	0.885458	1.132743
O	-1.351877	-2.201753	0.083449
N	-0.323901	-0.270052	0.657330
C	0.813392	0.588744	0.547453
C	0.861493	1.590561	-0.424473
C	1.859552	0.406030	1.465299
C	-0.230358	1.817477	-1.435138
C	-1.345852	0.085182	1.631603
C	1.983923	2.418990	-0.457277
C	2.955529	1.255638	1.401700
C	3.017668	2.259696	0.445614
C	1.812094	-0.693492	2.483869
C	-0.414062	-1.439077	-0.029660
C	-0.983346	3.124394	-1.202897
C	0.755625	-1.721940	-0.961574
C	-3.561048	0.255521	0.682010
C	-3.673506	0.198515	-0.826509
H	0.218140	1.838544	-2.431692
H	-0.935247	0.987404	-1.437105
H	-0.848755	0.665429	2.409334
H	-1.733991	-0.829798	2.086333
H	2.042912	3.197125	-1.209457
H	3.770716	1.124802	2.102769
H	3.880024	2.912747	0.402568
H	0.995665	-0.562321	3.196980
H	1.675919	-1.673934	2.022835
H	2.738643	-0.728599	3.055401
H	-1.467401	3.138526	-0.226654
H	-1.755299	3.262388	-1.961224
H	-0.315735	3.985548	-1.255265
H	1.704638	-1.699860	-0.427318
H	0.802921	-0.972619	-1.751924
H	-3.652989	-0.747489	1.110859
H	-4.391767	0.844251	1.080287
H	-3.581519	1.191543	-1.269482
H	-2.925592	-0.452668	-1.277730
H	-4.655591	-0.191690	-1.099800

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	1.775469
O2	C17	1.420818
O2	C9	1.392140
O3	C14	1.214070
N4	C9	1.455947
N4	C5	1.429349
N4	C14	1.358935
C5	C7	1.403665
C5	C6	1.396636
C6	C8	1.505016
C6	C10	1.395428
C7	C13	1.499562
C7	C11	1.388180
C8	C15	1.526093
C8	H19	1.093030
C8	H20	1.088987
C9	H22	1.092987
C9	H21	1.090256
C10	C12	1.381744
C10	H23	1.083858
C11	C12	1.387838
C11	H24	1.083118
C12	H25	1.082583
C13	H27	1.091954
C13	H26	1.091920
C13	H28	1.089208
C14	C16	1.522052
C15	H31	1.090886
C15	H30	1.090877
C15	H29	1.089752
C16	H33	1.090125
C16	H32	1.089285
C17	C18	1.513779
C17	H34	1.094712
C17	H35	1.093308
C18	H38	1.091531
C18	H36	1.091234
C18	H37	1.089502

Solvation input


CPCM Dielectric	-0.02552756Eh
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	-1211.04810034	Eh
Nuclear Repulsion	1551.70137027	Eh
Electronic Energy	-2762.74947061	Eh
One Electron Energy	-4738.98682581	Eh
Two Electron Energy	1976.23735520	Eh
Potential Energy	-2417.97609140	Eh
Kinetic Energy	1206.92799106	Eh
Virial Ratio	2.00341372
Dispersion correction	-0.021923397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.43622	9.53604	1.09982
y	19.10163	-17.51192	1.58971
z	4.59828	-4.02489	0.57339
μ [Debye]			5.12509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04810034	Eh
CPCM Dielectric	-0.02552756	Eh
Nuclear Repulsion	1551.70137027	Eh
Dispersion correction	-0.021923397	Eh

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