pretilachlor_CONF343_gas

Title:	pretilachlor_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366566
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_CONF343_gas
Cl	-1.536934	-1.460310	2.862299
O	3.074152	0.122466	-1.126392
O	0.256676	-2.815137	0.155613
N	-0.360041	-0.659504	-0.118292
C	-1.397026	0.319636	-0.059956
C	-2.461844	0.237419	-0.967388
C	-1.326065	1.354840	0.876999
C	0.789822	-0.403083	-0.980630
C	-2.534245	-0.808535	-2.048530
C	-0.161117	1.534616	1.809297
C	2.136193	-0.471921	-0.269983
C	-3.475204	1.185820	-0.893175
C	-2.358754	2.286486	0.913399
C	-0.526928	-1.917215	0.374985
C	-3.429870	2.202987	0.043701
C	-2.019571	-0.280700	-3.387286
C	0.821858	2.587190	1.297253
C	4.390890	0.032463	-0.652995
C	-1.754095	-2.171478	1.238612
C	5.329435	0.704218	-1.635324
C	6.778079	0.617121	-1.176031
H	0.789620	-1.099180	-1.824393
H	0.663894	0.600196	-1.387505
H	-3.573733	-1.124019	-2.166199
H	-1.976782	-1.707541	-1.783229
H	-0.537345	1.838265	2.788618
H	0.353713	0.588821	1.968295
H	2.085974	0.061508	0.689888
H	2.400995	-1.511470	-0.050367
H	-4.310207	1.121030	-1.580957
H	-2.320792	3.083904	1.646079
H	-4.230675	2.928871	0.096364
H	-2.593197	0.586547	-3.714519
H	-2.094739	-1.044759	-4.161033
H	-0.975487	0.023702	-3.319659
H	0.339277	3.558562	1.185562
H	1.235251	2.315654	0.325460
H	1.656121	2.707889	1.988838
H	4.483334	0.510789	0.335272
H	4.683750	-1.020401	-0.516590
H	-1.859553	-3.245878	1.361038
H	-2.670525	-1.759236	0.822211
H	5.218747	0.234342	-2.615724
H	5.036874	1.750494	-1.755025
H	7.106622	-0.419460	-1.082554
H	6.920920	1.095591	-0.205430
H	7.446255	1.108348	-1.882510

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	1.785855
O2	C18	1.402143
O2	C11	1.402319
O3	C14	1.211785
N4	C14	1.361253
N4	C5	1.427395
N4	C8	1.459987
C5	C6	1.401438
C5	C7	1.398058
C6	C12	1.389917
C6	C9	1.506031
C7	C10	1.502865
C7	C13	1.391307
C8	H22	1.093841
C8	C11	1.523966
C8	H23	1.089942
C9	H24	1.092663
C9	C16	1.528322
C9	H25	1.090578
C10	C17	1.528509
C10	H27	1.088512
C10	H26	1.092163
C11	H29	1.094995
C11	H28	1.099282
C12	C15	1.383626
C12	H30	1.083731
C13	C15	1.382258
C13	H31	1.083576
C14	C19	1.521986
C15	H32	1.082113
C16	H35	1.089654
C16	H34	1.090010
C16	H33	1.090067
C17	H38	1.090345
C17	H37	1.090416
C17	H36	1.090377
C18	H39	1.101823
C18	H40	1.101316
C18	C20	1.515616
C19	H42	1.087739
C19	H41	1.086483
C20	C21	1.522204
C20	H44	1.092984
C20	H43	1.092803
C21	H46	1.091514
C21	H47	1.089438
C21	H45	1.091411

Total SCF energy

	Value	Units
Total Energy	-1328.97290229	Eh
Nuclear Repulsion	1936.10286056	Eh
Electronic Energy	-3265.07576286	Eh
One Electron Energy	-5663.25003131	Eh
Two Electron Energy	2398.17426846	Eh
Potential Energy	-2653.27326022	Eh
Kinetic Energy	1324.30035793	Eh
Virial Ratio	2.00352831
Dispersion correction	-0.025987677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.73998	-24.24906	-0.50908
y	13.04611	-12.14158	0.90452
z	-18.00455	17.62951	-0.37504
μ [Debye]			2.80519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97290229	Eh
Final Single Point Energy	-1328.99888997
Nuclear Repulsion	1936.10286056	Eh
Dispersion correction	-0.025987677	Eh

Report data

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