pencycuron_CONF14_gas

Title:	pencycuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396749
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pencycuron_CONF14_gas
Cl	-0.186912	5.608097	1.520379
O	1.568379	-0.763916	-1.727877
N	-0.612428	-0.600690	-1.116048
N	0.718849	-2.344072	-0.337444
C	-1.719849	-1.042216	-0.284351
C	-3.109397	-0.556315	-0.695907
C	-1.648366	-0.645810	1.202931
C	-3.964115	-1.029259	0.475091
C	-3.097329	-0.753472	1.719061
C	-0.719864	0.645289	-1.853607
C	0.624835	-1.205762	-1.100072
C	-0.591763	1.887171	-1.003353
C	-1.594914	2.846682	-0.982308
C	0.550755	2.109888	-0.237335
C	1.851862	-3.130157	-0.103582
C	-1.481625	3.996313	-0.213064
C	0.677463	3.247451	0.539874
C	-0.343744	4.186246	0.549633
C	1.745020	-4.087544	0.908201
C	3.049424	-3.033128	-0.811924
C	2.802852	-4.924289	1.212180
C	4.102466	-3.876794	-0.491816
C	3.996248	-4.823630	0.513905
H	-1.782731	-2.135402	-0.362653
H	-3.431095	-0.950698	-1.660713
H	-3.140677	0.534017	-0.746230
H	-1.281750	0.378492	1.277373
H	-0.952729	-1.263508	1.773736
H	-4.164556	-2.098883	0.377125
H	-4.931756	-0.530365	0.515914
H	-3.397460	0.177928	2.198526
H	-3.213052	-1.537295	2.467149
H	-1.669271	0.662009	-2.389860
H	0.060460	0.645825	-2.612272
H	-0.075581	-2.612788	0.213665
H	-2.487646	2.705293	-1.580584
H	1.363155	1.395242	-0.260121
H	-2.271811	4.734208	-0.207773
H	1.569550	3.409545	1.128902
H	0.821581	-4.177874	1.470581
H	3.163296	-2.308674	-1.599921
H	2.690653	-5.655729	2.001756
H	5.025224	-3.785948	-1.049790
H	4.827586	-5.473633	0.749430

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	C18	1.728758
O2	C11	1.216405
N3	C5	1.453632
N3	C10	1.451895
N3	C11	1.377384
N4	H35	1.003518
N4	C11	1.373386
N4	C15	1.398692
C5	H24	1.097789
C5	C6	1.528503
C5	C7	1.540862
C6	H25	1.090815
C6	C8	1.524944
C6	H26	1.091941
C7	C9	1.541906
C7	H28	1.091458
C7	H27	1.090479
C8	H30	1.089445
C8	H29	1.092643
C8	C9	1.541051
C9	H32	1.089682
C9	H31	1.089712
C10	C12	1.510501
C10	H33	1.090514
C10	H34	1.088337
C12	C13	1.388314
C12	C14	1.393461
C13	H36	1.083926
C13	C16	1.387884
C14	H37	1.082235
C14	C17	1.383531
C15	C20	1.394746
C15	C19	1.397036
C16	C18	1.382951
C16	H38	1.081162
C17	C18	1.387190
C17	H39	1.081225
C19	H40	1.084975
C19	C21	1.382590
C20	C22	1.386773
C20	H41	1.076448
C21	H42	1.082138
C21	C23	1.386331
C22	C23	1.385372
C22	H43	1.082160
C23	H44	1.081249

Total SCF energy

	Value	Units
Total Energy	-1381.71113235	Eh
Nuclear Repulsion	1993.25049496	Eh
Electronic Energy	-3374.96162731	Eh
One Electron Energy	-5845.79262037	Eh
Two Electron Energy	2470.83099306	Eh
Potential Energy	-2758.61521262	Eh
Kinetic Energy	1376.90408027	Eh
Virial Ratio	2.00349120
Dispersion correction	-0.022367375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30924	11.75293	-1.55631
y	-24.61321	23.86955	-0.74366
z	-0.46036	0.84653	0.38617
μ [Debye]			4.49277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71113235	Eh
Final Single Point Energy	-1381.73349973
Nuclear Repulsion	1993.25049496	Eh
Dispersion correction	-0.022367375	Eh

Report data

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