acetochlor_CONF150_gas

Title:	acetochlor_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369190
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_CONF150_gas
Cl	0.977348	-1.579440	-2.481720
O	-2.443101	0.203568	0.411030
O	-1.127260	-2.710715	-0.012725
N	-0.298259	-0.672258	0.524815
C	0.795288	0.244425	0.528931
C	0.886865	1.259022	-0.424212
C	1.757833	0.099344	1.539407
C	-0.154535	1.505605	-1.480992
C	-1.483662	-0.339283	1.265874
C	1.989273	2.111694	-0.362688
C	2.834173	0.972782	1.568493
C	2.953590	1.973260	0.615334
C	1.635277	-0.989235	2.566161
C	-0.231735	-1.903278	-0.073698
C	-0.965170	2.766381	-1.191594
C	1.050136	-2.234079	-0.823613
C	-3.678985	0.431751	1.040405
C	-4.640917	1.013434	0.029983
H	0.347281	1.607429	-2.445975
H	-0.827659	0.657510	-1.573268
H	-1.199840	0.381565	2.044433
H	-1.867631	-1.241348	1.756900
H	2.086561	2.896390	-1.103545
H	3.586123	0.868172	2.340729
H	3.802042	2.644468	0.639581
H	0.698057	-0.927263	3.121014
H	1.670715	-1.986232	2.121924
H	2.446473	-0.931310	3.289915
H	-0.332488	3.653251	-1.139579
H	-1.495482	2.677357	-0.245013
H	-1.706372	2.932445	-1.973709
H	1.121702	-3.315802	-0.900537
H	1.949115	-1.838343	-0.356607
H	-4.080993	-0.506477	1.448864
H	-3.563736	1.122034	1.889627
H	-4.789992	0.330607	-0.805614
H	-5.609253	1.194794	0.495844
H	-4.273134	1.960772	-0.364010

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	1.784144
O2	C17	1.405557
O2	C9	1.394980
O3	C14	1.207326
N4	C9	1.437088
N4	C14	1.370421
N4	C5	1.426944
C5	C6	1.395090
C5	C7	1.403069
C6	C8	1.504028
C6	C10	1.395041
C7	C13	1.501415
C7	C11	1.386451
C8	H19	1.092419
C8	H20	1.086681
C8	C15	1.526577
C9	H21	1.098331
C9	H22	1.096476
C10	C12	1.380434
C10	H23	1.083551
C11	C12	1.386985
C11	H24	1.082922
C12	H25	1.082118
C13	H27	1.092065
C13	H26	1.090910
C13	H28	1.088675
C14	C16	1.521511
C15	H31	1.090258
C15	H29	1.090656
C15	H30	1.088656
C16	H32	1.086814
C16	H33	1.087596
C17	H35	1.100432
C17	C18	1.511496
C17	H34	1.099418
C18	H38	1.089928
C18	H37	1.089767
C18	H36	1.089357

Total SCF energy

	Value	Units
Total Energy	-1211.02620901	Eh
Nuclear Repulsion	1560.10949163	Eh
Electronic Energy	-2771.13570065	Eh
One Electron Energy	-4755.84838206	Eh
Two Electron Energy	1984.71268142	Eh
Potential Energy	-2418.01932831	Eh
Kinetic Energy	1206.99311930	Eh
Virial Ratio	2.00334144
Dispersion correction	-0.021188138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.28614	12.79792	0.51179
y	14.16804	-13.29350	0.87454
z	11.61012	-10.51683	1.09329
μ [Debye]			3.78891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02620901	Eh
Final Single Point Energy	-1211.04739715
Nuclear Repulsion	1560.10949163	Eh
Dispersion correction	-0.021188138	Eh

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