acetochlor_CONF212_gas

Title:	acetochlor_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369186
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_CONF212_gas
Cl	1.482930	-3.368789	-1.688752
O	-2.248300	0.029007	1.247583
O	-1.111053	-2.247271	-1.104514
N	-0.503322	-0.232975	-0.252371
C	0.534940	0.632524	0.202617
C	1.010915	1.630736	-0.655926
C	1.054554	0.476359	1.494491
C	0.470965	1.838042	-2.047108
C	-1.858989	0.201016	-0.082627
C	2.018515	2.474410	-0.200587
C	2.065116	1.338534	1.906321
C	2.543609	2.332118	1.070298
C	0.557507	-0.568298	2.451759
C	-0.247023	-1.480279	-0.771360
C	-0.387086	3.097370	-2.163928
C	1.238836	-1.798505	-0.918420
C	-3.532810	0.535118	1.510967
C	-3.834790	0.362578	2.981930
H	1.311797	1.920080	-2.740659
H	-0.106282	0.973037	-2.374041
H	-2.498638	-0.366830	-0.765521
H	-1.918968	1.262982	-0.359008
H	2.401502	3.245619	-0.858607
H	2.482289	1.224669	2.899400
H	3.332467	2.991090	1.408501
H	1.354693	-0.872050	3.129427
H	-0.261079	-0.176036	3.054711
H	0.174493	-1.460981	1.962482
H	0.176545	3.990265	-1.893314
H	-1.256391	3.051882	-1.507922
H	-0.747021	3.227677	-3.184388
H	1.731205	-1.812461	0.053775
H	1.738202	-1.036465	-1.517289
H	-3.592877	1.599798	1.237525
H	-4.288206	0.012698	0.906529
H	-3.808526	-0.688467	3.267960
H	-3.114883	0.903676	3.596112
H	-4.827964	0.749015	3.209433

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	1.766008
O2	C9	1.396642
O2	C17	1.405520
O3	C14	1.202421
N4	C9	1.433525
N4	C14	1.375066
N4	C5	1.426215
C5	C7	1.401187
C5	C6	1.400027
C6	C10	1.390819
C6	C8	1.506622
C7	C11	1.390750
C7	C13	1.501575
C8	H19	1.093042
C8	C15	1.528334
C8	H20	1.090107
C9	H21	1.094506
C9	H22	1.098979
C10	C12	1.382432
C10	H23	1.083712
C11	C12	1.383871
C11	H24	1.083146
C12	H25	1.082092
C13	H28	1.087646
C13	H26	1.089497
C13	H27	1.089726
C14	C16	1.526654
C15	H31	1.089895
C15	H30	1.090002
C15	H29	1.090034
C16	H32	1.089856
C16	H33	1.090282
C17	C18	1.511520
C17	H34	1.100873
C17	H35	1.099496
C18	H38	1.089718
C18	H37	1.090079
C18	H36	1.089586

Total SCF energy

	Value	Units
Total Energy	-1211.02529454	Eh
Nuclear Repulsion	1525.25334391	Eh
Electronic Energy	-2736.27863845	Eh
One Electron Energy	-4685.86645253	Eh
Two Electron Energy	1949.58781408	Eh
Potential Energy	-2418.01558341	Eh
Kinetic Energy	1206.99028887	Eh
Virial Ratio	2.00334303
Dispersion correction	-0.019649187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.00990	13.13156	0.12166
y	22.47685	-20.50828	1.96858
z	10.82328	-10.19592	0.62736
μ [Debye]			5.26078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02529454	Eh
Final Single Point Energy	-1211.04494372
Nuclear Repulsion	1525.25334391	Eh
Dispersion correction	-0.019649187	Eh

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