pretilachlor_CONF140_gas

Title:	pretilachlor_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366649
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_CONF140_gas
Cl	-2.700959	-2.289309	1.419632
O	2.664825	0.365459	-0.365704
O	0.544056	-2.817745	0.536176
N	-0.061816	-0.729037	-0.074204
C	-0.991383	0.349007	0.039354
C	-2.152171	0.318575	-0.745178
C	-0.738983	1.410113	0.917328
C	0.784493	-0.795941	-1.262182
C	-2.462109	-0.792912	-1.713047
C	0.489488	1.488144	1.785992
C	2.279075	-0.820214	-1.003934
C	-3.057138	1.367119	-0.634689
C	-1.680400	2.431240	1.005665
C	-0.120450	-1.823191	0.732498
C	-2.828889	2.416673	0.236292
C	-2.276520	-0.370273	-3.169324
C	1.355926	2.703628	1.466597
C	3.978874	0.361390	0.132317
C	-1.068906	-1.761484	1.920105
C	5.049297	0.502762	-0.940943
C	4.875680	1.751377	-1.792914
H	0.534061	-1.683519	-1.850165
H	0.545752	0.075023	-1.871336
H	-3.497424	-1.105394	-1.559773
H	-1.859998	-1.676875	-1.507257
H	0.176901	1.534021	2.833967
H	1.092667	0.590243	1.678761
H	2.552740	-1.697993	-0.408845
H	2.767059	-0.932328	-1.983557
H	-3.963694	1.346315	-1.228126
H	-1.509318	3.249021	1.695487
H	-3.551128	3.217927	0.323017
H	-2.921896	0.469868	-3.426319
H	-2.516795	-1.192077	-3.844200
H	-1.250201	-0.064211	-3.371690
H	1.684301	2.678406	0.429665
H	2.242207	2.719935	2.101709
H	0.820706	3.639459	1.628651
H	4.040726	1.210159	0.819056
H	4.162555	-0.547302	0.723693
H	-1.165382	-0.771986	2.358540
H	-0.714713	-2.462527	2.671394
H	6.018726	0.527372	-0.435184
H	5.072452	-0.386648	-1.577298
H	3.935196	1.734713	-2.342835
H	5.682631	1.849227	-2.518875
H	4.876301	2.652105	-1.176696

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	1.786804
O2	C11	1.400700
O2	C18	1.405264
O3	C14	1.212125
N4	C14	1.360654
N4	C5	1.427995
N4	C8	1.460139
C5	C6	1.401373
C5	C7	1.400175
C6	C12	1.389467
C6	C9	1.506066
C7	C10	1.506588
C7	C13	1.391679
C8	C11	1.516923
C8	H23	1.089332
C8	H22	1.093725
C9	C16	1.527681
C9	H25	1.089164
C9	H24	1.092252
C10	C17	1.526476
C10	H27	1.086991
C10	H26	1.094562
C11	H28	1.095226
C11	H29	1.100163
C12	C15	1.382848
C12	H30	1.083718
C13	C15	1.382452
C13	H31	1.083462
C14	C19	1.521114
C15	H32	1.082201
C16	H35	1.089934
C16	H34	1.090207
C16	H33	1.090135
C17	H36	1.087977
C17	H37	1.090471
C17	H38	1.090184
C18	C20	1.522392
C18	H40	1.099630
C18	H39	1.093547
C19	H42	1.086899
C19	H41	1.086572
C20	H43	1.093705
C20	C21	1.521525
C20	H44	1.093862
C21	H47	1.091346
C21	H45	1.089588
C21	H46	1.089846

Total SCF energy

	Value	Units
Total Energy	-1328.97196696	Eh
Nuclear Repulsion	1982.81222290	Eh
Electronic Energy	-3311.78418986	Eh
One Electron Energy	-5756.98564316	Eh
Two Electron Energy	2445.20145330	Eh
Potential Energy	-2653.28004738	Eh
Kinetic Energy	1324.30808042	Eh
Virial Ratio	2.00352175
Dispersion correction	-0.027761392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.82944	-25.42243	0.40701
y	17.86347	-16.77865	1.08482
z	-13.28647	13.08400	-0.20247
μ [Debye]			2.98970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97196696	Eh
Final Single Point Energy	-1328.99972835
Nuclear Repulsion	1982.8122229	Eh
Dispersion correction	-0.027761392	Eh

Report data

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