acetochlor_CONF69_water

Title:	acetochlor_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369108
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_CONF69_water
Cl	0.599420	-3.246614	-1.832737
O	-2.393806	0.690975	1.386552
O	-1.647774	-1.625233	-1.060288
N	-0.584585	0.122118	-0.090498
C	0.646636	0.766796	0.247675
C	1.213206	1.667657	-0.660534
C	1.240294	0.507851	1.490666
C	0.606402	1.971684	-2.004708
C	-1.816388	0.866322	0.127052
C	2.392454	2.315996	-0.299428
C	2.419495	1.173022	1.808841
C	2.990651	2.074933	0.923956
C	0.643104	-0.451504	2.476810
C	-0.613495	-1.070693	-0.736496
C	0.017255	3.378200	-2.077900
C	0.752339	-1.664409	-1.041694
C	-3.384909	-0.320056	1.526936
C	-2.865939	-1.592255	2.161079
H	1.385817	1.875902	-2.764363
H	-0.161474	1.243064	-2.264207
H	-2.520371	0.627247	-0.673049
H	-1.561836	1.922324	0.049278
H	2.846821	3.012533	-0.994058
H	2.893872	0.979878	2.763112
H	3.908390	2.584060	1.188611
H	-0.222541	-0.018342	2.978212
H	0.314793	-1.382002	2.014013
H	1.370252	-0.704437	3.246701
H	-0.787403	3.515740	-1.355145
H	-0.392396	3.569070	-3.070255
H	0.774310	4.138131	-1.881302
H	1.338274	-1.799343	-0.133942
H	1.313375	-1.007779	-1.706690
H	-4.164654	0.102889	2.163613
H	-3.849572	-0.534842	0.559876
H	-2.129342	-2.102456	1.542834
H	-2.419921	-1.396927	3.136277
H	-3.699612	-2.279013	2.313615

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	1.775530
O2	C9	1.396602
O2	C17	1.422736
O3	C14	1.217411
N4	C9	1.455509
N4	C14	1.356815
N4	C5	1.430341
C5	C7	1.401609
C5	C6	1.399070
C6	C10	1.393329
C6	C8	1.505805
C7	C11	1.390756
C7	C13	1.499826
C8	H19	1.092583
C8	H20	1.089890
C8	C15	1.526676
C9	H21	1.092204
C9	H22	1.089030
C10	C12	1.382975
C10	H23	1.083570
C11	C12	1.386609
C11	H24	1.083038
C12	H25	1.082357
C13	H27	1.089860
C13	H28	1.088784
C13	H26	1.090126
C14	C16	1.520246
C15	H30	1.090419
C15	H29	1.090306
C15	H31	1.090540
C16	H33	1.090020
C16	H32	1.088825
C17	H34	1.091899
C17	H35	1.094189
C17	C18	1.513261
C18	H36	1.088626
C18	H37	1.089998
C18	H38	1.090832

Solvation input


CPCM Dielectric	-0.03200204Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.03851053	Eh
Nuclear Repulsion	1545.07019187	Eh
Electronic Energy	-2756.10870239	Eh
One Electron Energy	-4725.67833358	Eh
Two Electron Energy	1969.56963118	Eh
Potential Energy	-2417.97555220	Eh
Kinetic Energy	1206.93704167	Eh
Virial Ratio	2.00339825
Dispersion correction	-0.021525724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85594	7.04696	1.19102
y	15.94673	-14.19592	1.75081
z	9.55843	-9.04223	0.51619
μ [Debye]			5.53990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03851053	Eh
Final Single Point Energy	-1211.06003625
CPCM Dielectric	-0.03200204	Eh
Nuclear Repulsion	1545.07019187	Eh
Dispersion correction	-0.021525724	Eh

Report data

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