pretilachlor_CONF848_gas

Title:	pretilachlor_CONF848_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366470
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF848_gas
Cl	-2.981499	-2.183073	1.144958
O	2.445186	0.457047	-1.019705
O	0.192326	-3.014211	1.367449
N	0.189119	-1.087897	0.194649
C	-0.347662	0.212291	-0.033182
C	-1.312891	0.394194	-1.031529
C	0.123052	1.283800	0.734412
C	1.304338	-1.596659	-0.608415
C	-1.782819	-0.750629	-1.894965
C	1.174610	1.124787	1.800524
C	1.818224	-0.623409	-1.643886
C	-1.811879	1.677686	-1.235308
C	-0.412231	2.545717	0.505556
C	-0.298454	-1.929014	1.146861
C	-1.371652	2.743745	-0.471466
C	-3.265723	-0.718482	-2.244173
C	0.613986	1.217705	3.218224
C	2.691137	1.539787	-1.877929
C	-1.530762	-1.477002	1.917581
C	3.267599	2.695671	-1.085904
C	4.555694	2.352647	-0.351048
H	2.125009	-1.885823	0.052380
H	0.987710	-2.507840	-1.123336
H	-1.563602	-1.697287	-1.403332
H	-1.199022	-0.755792	-2.822271
H	1.711968	0.186467	1.677581
H	1.920828	1.911350	1.664901
H	2.523021	-1.171190	-2.287407
H	1.003990	-0.284404	-2.299055
H	-2.558283	1.848814	-1.999537
H	-0.061321	3.385417	1.094401
H	-1.773753	3.733721	-0.643319
H	-3.528930	0.125152	-2.881875
H	-3.875616	-0.665493	-1.343516
H	-3.542964	-1.624147	-2.782723
H	-0.073332	0.400884	3.439199
H	0.072327	2.150710	3.376479
H	1.417101	1.171364	3.953665
H	3.392123	1.248358	-2.676203
H	1.759629	1.857750	-2.368811
H	-1.678379	-0.402089	1.954011
H	-1.473068	-1.877810	2.926640
H	3.445135	3.516735	-1.785733
H	2.513630	3.056337	-0.381515
H	4.394910	1.578123	0.397262
H	4.959993	3.228039	0.157389
H	5.321315	1.992426	-1.040355

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	C19	1.788888
O2	C11	1.396449
O2	C18	1.403341
O3	C14	1.211271
N4	C8	1.465423
N4	C14	1.360850
N4	C5	1.424967
C5	C7	1.399608
C5	C6	1.400519
C6	C12	1.392073
C6	C9	1.508964
C7	C13	1.389726
C7	C10	1.505873
C8	H22	1.092596
C8	C11	1.511124
C8	H23	1.093457
C9	H25	1.095784
C9	H24	1.089000
C9	C16	1.523806
C10	C17	1.527353
C10	H26	1.088261
C10	H27	1.092665
C11	H28	1.100419
C11	H29	1.098703
C12	H30	1.081873
C12	C15	1.383379
C13	H31	1.083961
C13	C15	1.383574
C14	C19	1.522139
C15	H32	1.082253
C16	H33	1.089798
C16	H34	1.089018
C16	H35	1.089554
C17	H38	1.089961
C17	H37	1.090384
C17	H36	1.090153
C18	C20	1.515150
C18	H40	1.099897
C18	H39	1.101614
C19	H42	1.087279
C19	H41	1.085613
C20	H43	1.093355
C20	H44	1.093029
C20	C21	1.522126
C21	H47	1.091366
C21	H45	1.088902
C21	H46	1.090081

Total SCF energy

	Value	Units
Total Energy	-1328.97007899	Eh
Nuclear Repulsion	2022.43681806	Eh
Electronic Energy	-3351.40689705	Eh
One Electron Energy	-5835.91457590	Eh
Two Electron Energy	2484.50767885	Eh
Potential Energy	-2653.27624112	Eh
Kinetic Energy	1324.30616213	Eh
Virial Ratio	2.00352178
Dispersion correction	-0.029902481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.51810	-19.17445	0.34365
y	19.25787	-17.63540	1.62246
z	-8.51443	7.70371	-0.81071
μ [Debye]			4.69218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97007899	Eh
Final Single Point Energy	-1328.99998147
Nuclear Repulsion	2022.43681806	Eh
Dispersion correction	-0.029902481	Eh

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