pretilachlor_CONF839_gas

Title:	pretilachlor_CONF839_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366472
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_CONF839_gas
Cl	-2.918685	-2.009639	1.148261
O	2.762037	0.203917	-0.608538
O	0.224979	-3.250196	1.068060
N	0.241741	-1.183814	0.154022
C	-0.332876	0.115757	0.055387
C	-1.302457	0.354440	-0.930119
C	0.094002	1.127091	0.923020
C	1.245794	-1.624794	-0.813355
C	-1.721085	-0.734500	-1.886731
C	1.155870	0.922639	1.973203
C	1.977147	-0.507062	-1.522768
C	-1.848006	1.628924	-1.021752
C	-0.489021	2.385381	0.801054
C	-0.217955	-2.123611	1.026731
C	-1.449035	2.636624	-0.159981
C	-3.154135	-0.637228	-2.391325
C	0.663188	1.165411	3.398594
C	3.822588	0.930714	-1.174907
C	-1.350971	-1.718179	1.957113
C	3.402004	2.108061	-2.043553
C	2.508420	3.106771	-1.324057
H	1.973391	-2.248486	-0.293864
H	0.777400	-2.259188	-1.573385
H	-1.594612	-1.706351	-1.411059
H	-1.037913	-0.733280	-2.743987
H	1.586496	-0.073325	1.896497
H	1.976939	1.611225	1.759680
H	2.604436	-0.987161	-2.289264
H	1.278548	0.150308	-2.057512
H	-2.600640	1.840857	-1.768943
H	-0.169137	3.183964	1.459648
H	-1.886164	3.623102	-0.243820
H	-3.400242	-1.517487	-2.984324
H	-3.320169	0.232266	-3.027003
H	-3.856758	-0.588659	-1.559861
H	1.478044	1.030679	4.110098
H	-0.131817	0.474834	3.681260
H	0.276212	2.175682	3.532555
H	4.413517	1.295196	-0.330920
H	4.473213	0.261441	-1.758162
H	-1.334997	-0.675208	2.257145
H	-1.312615	-2.356496	2.836056
H	4.318048	2.600749	-2.382399
H	2.907181	1.753376	-2.952547
H	2.986509	3.482854	-0.417336
H	1.557538	2.662938	-1.032337
H	2.289264	3.965003	-1.959244

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	1.787993
O2	C18	1.404911
O2	C11	1.399057
O3	C14	1.211236
N4	C8	1.462328
N4	C14	1.362410
N4	C5	1.424359
C5	C7	1.399217
C5	C6	1.402954
C6	C12	1.389363
C6	C9	1.508690
C7	C13	1.392151
C7	C10	1.507398
C8	H22	1.090073
C8	C11	1.512438
C8	H23	1.095214
C9	H25	1.096181
C9	H24	1.089382
C9	C16	1.522402
C10	H26	1.087781
C10	H27	1.092656
C10	C17	1.527551
C11	H28	1.100683
C11	H29	1.098238
C12	C15	1.384661
C12	H30	1.081512
C13	C15	1.381426
C13	H31	1.083424
C14	C19	1.521089
C15	H32	1.082243
C16	H35	1.089665
C16	H33	1.089529
C16	H34	1.089804
C17	H36	1.090129
C17	H38	1.090112
C17	H37	1.090335
C18	H40	1.100648
C18	C20	1.522361
C18	H39	1.092867
C19	H41	1.085386
C19	H42	1.086950
C20	H44	1.094039
C20	H43	1.093935
C20	C21	1.521048
C21	H46	1.089158
C21	H47	1.089979
C21	H45	1.091856

Total SCF energy

	Value	Units
Total Energy	-1328.96878978	Eh
Nuclear Repulsion	2025.29609590	Eh
Electronic Energy	-3354.26488569	Eh
One Electron Energy	-5841.77952254	Eh
Two Electron Energy	2487.51463685	Eh
Potential Energy	-2653.27270701	Eh
Kinetic Energy	1324.30391723	Eh
Virial Ratio	2.00352251
Dispersion correction	-0.029856210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.47129	-16.89191	0.57938
y	19.48403	-17.94106	1.54297
z	-10.45554	9.76233	-0.69321
μ [Debye]			4.54476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96878978	Eh
Final Single Point Energy	-1328.99864599
Nuclear Repulsion	2025.2960959	Eh
Dispersion correction	-0.029856210	Eh

Report data

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