pretilachlor_CONF4_gas

Title:	pretilachlor_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366558
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_CONF4_gas
Cl	-2.808127	-2.112670	1.191072
O	2.661514	0.438702	-0.655305
O	0.544905	-3.099042	1.461246
N	0.194873	-1.193673	0.288450
C	-0.448243	0.074781	0.197682
C	-1.386383	0.294732	-0.817256
C	-0.154162	1.072432	1.139439
C	1.232024	-1.547412	-0.670299
C	-1.741214	-0.741392	-1.850474
C	0.849789	0.885981	2.250790
C	2.598851	-0.937611	-0.393786
C	-2.031340	1.524943	-0.872017
C	-0.846011	2.276486	1.063029
C	-0.098795	-2.089973	1.274106
C	-1.775434	2.507592	0.065055
C	-1.252978	-0.366127	-3.248421
C	1.902813	1.988035	2.324136
C	2.871560	0.753798	-2.008985
C	-1.321872	-1.803768	2.133076
C	2.786689	2.252610	-2.209579
C	1.401471	2.824246	-1.944582
H	1.328930	-2.632252	-0.671442
H	0.894492	-1.259544	-1.667036
H	-2.828075	-0.850717	-1.869754
H	-1.357936	-1.721112	-1.568683
H	0.316608	0.839872	3.206699
H	1.361065	-0.069752	2.150858
H	2.864615	-1.087827	0.654887
H	3.344799	-1.484098	-0.989915
H	-2.769141	1.699964	-1.646305
H	-0.651217	3.048749	1.796811
H	-2.302971	3.451343	0.022340
H	-1.513590	-1.138640	-3.972074
H	-0.170136	-0.235424	-3.276989
H	-1.696198	0.569636	-3.589623
H	1.464022	2.966550	2.516948
H	2.463588	2.043842	1.393510
H	2.605666	1.784702	3.132230
H	3.856246	0.384427	-2.332646
H	2.126523	0.265968	-2.656174
H	-1.377903	-0.783382	2.502335
H	-1.311938	-2.494362	2.971756
H	3.529034	2.742308	-1.573656
H	3.084092	2.460825	-3.240957
H	1.375775	3.895870	-2.142693
H	1.090363	2.668640	-0.913251
H	0.650192	2.354546	-2.582166

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	1.786546
O2	C11	1.402340
O2	C18	1.405651
O3	C14	1.211442
N4	C14	1.364226
N4	C5	1.425066
N4	C8	1.456026
C5	C7	1.403103
C5	C6	1.399494
C6	C12	1.390103
C6	C9	1.505655
C7	C13	1.390769
C7	C10	1.509232
C8	H22	1.089160
C8	C11	1.522016
C8	H23	1.091000
C9	H24	1.092516
C9	C16	1.527565
C9	H25	1.089109
C10	C17	1.526028
C10	H27	1.088492
C10	H26	1.095523
C11	H28	1.092204
C11	H29	1.100207
C12	C15	1.381735
C12	H30	1.083746
C13	C15	1.383181
C13	H31	1.082945
C14	C19	1.521729
C15	H32	1.082029
C16	H34	1.091076
C16	H33	1.090123
C16	H35	1.090190
C17	H37	1.087956
C17	H38	1.090120
C17	H36	1.089590
C18	H39	1.100363
C18	H40	1.100869
C18	C20	1.514556
C19	H42	1.086463
C19	H41	1.086591
C20	H43	1.093288
C20	C21	1.521782
C20	H44	1.093409
C21	H45	1.090085
C21	H47	1.091582
C21	H46	1.088414

Total SCF energy

	Value	Units
Total Energy	-1328.97076492	Eh
Nuclear Repulsion	2047.28014994	Eh
Electronic Energy	-3376.25091486	Eh
One Electron Energy	-5885.73337372	Eh
Two Electron Energy	2509.48245886	Eh
Potential Energy	-2653.28327414	Eh
Kinetic Energy	1324.31250921	Eh
Virial Ratio	2.00351749
Dispersion correction	-0.031327437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.03025	-18.83848	0.19177
y	19.79118	-18.69223	1.09894
z	-15.17991	14.54385	-0.63606
μ [Debye]			3.26403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97076492	Eh
Final Single Point Energy	-1329.00209236
Nuclear Repulsion	2047.28014994	Eh
Dispersion correction	-0.031327437	Eh

Report data

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