acetochlor_CONF9_gas

Title:	acetochlor_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369160
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_CONF9_gas
Cl	1.299439	-2.732443	-0.461818
O	-2.183713	0.297322	1.617155
O	-1.822332	-1.529834	-1.342535
N	-0.623910	0.008271	-0.183466
C	0.632725	0.632339	0.080958
C	1.139944	1.556715	-0.842193
C	1.317302	0.343526	1.267384
C	0.418571	1.937411	-2.110433
C	-1.824860	0.659665	0.327995
C	2.358654	2.169010	-0.571369
C	2.529585	0.984486	1.500110
C	3.051295	1.887374	0.591276
C	0.781024	-0.598578	2.303625
C	-0.752449	-1.050094	-1.039466
C	-0.248924	3.308547	-2.011494
C	0.526434	-1.626846	-1.630896
C	-2.763017	-0.983091	1.789693
C	-4.148074	-1.122706	1.185733
H	1.138477	1.952928	-2.932723
H	-0.332626	1.196649	-2.384134
H	-2.628115	0.491780	-0.393341
H	-1.615874	1.728370	0.371252
H	2.767104	2.873919	-1.286095
H	3.074060	0.763746	2.409848
H	4.000588	2.368074	0.788284
H	0.253040	-1.442394	1.867539
H	1.592921	-0.994301	2.912388
H	0.085508	-0.084926	2.966848
H	-0.998596	3.330466	-1.220754
H	-0.744334	3.567492	-2.947209
H	0.479535	4.088754	-1.791003
H	1.263029	-0.875628	-1.904441
H	0.255059	-2.210652	-2.506273
H	-2.106936	-1.771400	1.404985
H	-2.816831	-1.119369	2.871058
H	-4.126664	-1.110672	0.097025
H	-4.577028	-2.079865	1.484646
H	-4.813437	-0.333675	1.537327

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	1.785112
O2	C9	1.386363
O2	C17	1.415917
O3	C14	1.211054
N4	C9	1.458831
N4	C14	1.367258
N4	C5	1.427765
C5	C7	1.399880
C5	C6	1.401410
C6	C10	1.390505
C6	C8	1.507893
C7	C11	1.390907
C7	C13	1.499650
C8	H19	1.093008
C8	H20	1.089925
C8	C15	1.528186
C9	H21	1.092579
C9	H22	1.089806
C10	C12	1.382322
C10	H23	1.083772
C11	C12	1.383245
C11	H24	1.082960
C12	H25	1.082147
C13	H26	1.086721
C13	H27	1.089204
C13	H28	1.089700
C14	C16	1.522489
C15	H30	1.089975
C15	H29	1.089843
C15	H31	1.089950
C16	H32	1.087073
C16	H33	1.086627
C17	H34	1.095387
C17	H35	1.091246
C17	C18	1.517446
C18	H36	1.088985
C18	H38	1.090365
C18	H37	1.090644

Total SCF energy

	Value	Units
Total Energy	-1211.02567237	Eh
Nuclear Repulsion	1570.64940648	Eh
Electronic Energy	-2781.67507885	Eh
One Electron Energy	-4776.78980067	Eh
Two Electron Energy	1995.11472182	Eh
Potential Energy	-2418.00736998	Eh
Kinetic Energy	1206.98169761	Eh
Virial Ratio	2.00335049
Dispersion correction	-0.022276716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.02035	11.59144	0.57109
y	13.91833	-13.00805	0.91029
z	2.08509	-2.27300	-0.18791
μ [Debye]			2.77286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02567237	Eh
Final Single Point Energy	-1211.04794909
Nuclear Repulsion	1570.64940648	Eh
Dispersion correction	-0.022276716	Eh

Report data

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