pencycuron_CONF73_gas

Title:	pencycuron_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396736
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_CONF73_gas
Cl	1.238420	5.288989	-0.697217
O	-0.705654	-2.941418	-0.256120
N	-1.314112	-0.901017	0.538827
N	0.923021	-1.473579	0.376934
C	-2.703810	-1.187086	0.180562
C	-2.972386	-1.227193	-1.325721
C	-3.718218	-0.144150	0.652243
C	-4.498897	-1.229804	-1.412683
C	-4.982562	-0.464768	-0.159641
C	-0.978234	0.131478	1.491439
C	-0.386167	-1.859611	0.186834
C	-0.413551	1.409565	0.906928
C	0.087523	2.383619	1.767334
C	-0.383981	1.655831	-0.458774
C	2.067009	-2.234426	0.114713
C	0.593258	3.576844	1.284593
C	0.123564	2.846916	-0.959671
C	0.607115	3.803083	-0.084469
C	3.260136	-1.537102	-0.080441
C	2.086778	-3.628332	0.079418
C	4.446483	-2.211471	-0.307097
C	3.282555	-4.289759	-0.153952
C	4.466944	-3.596909	-0.348931
H	-2.986983	-2.158576	0.602192
H	-2.515063	-2.081202	-1.819496
H	-2.566242	-0.319143	-1.782558
H	-3.361407	0.860900	0.407050
H	-3.908244	-0.171701	1.726644
H	-4.872385	-2.254874	-1.399051
H	-4.856091	-0.782112	-2.339718
H	-5.522798	0.446896	-0.414403
H	-5.669713	-1.076718	0.425977
H	-0.275261	-0.263960	2.231666
H	-1.869786	0.383323	2.064762
H	1.103723	-0.486813	0.470829
H	0.081976	2.210813	2.837653
H	-0.760437	0.910953	-1.147908
H	0.976299	4.325611	1.964007
H	0.141351	3.025938	-2.025820
H	3.259682	-0.452548	-0.060564
H	1.182273	-4.195701	0.223084
H	5.357029	-1.646306	-0.456978
H	3.280107	-5.371691	-0.181801
H	5.391363	-4.127917	-0.530892

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	1.726824
O2	C11	1.211853
N3	C5	1.463369
N3	C11	1.379813
N3	C10	1.444413
N4	H35	1.007560
N4	C15	1.398698
N4	C11	1.378090
C5	H24	1.096244
C5	C6	1.530565
C5	C7	1.529452
C6	C8	1.528988
C6	H25	1.087331
C6	H26	1.094627
C7	C9	1.536398
C7	H28	1.091424
C7	H27	1.094330
C8	C9	1.545745
C8	H30	1.089683
C8	H29	1.091076
C9	H31	1.089904
C9	H32	1.090691
C10	H33	1.094750
C10	C12	1.514604
C10	H34	1.089491
C12	C14	1.388043
C12	C13	1.392894
C13	C16	1.382965
C13	H36	1.084193
C14	H37	1.082344
C14	C17	1.388230
C15	C20	1.394493
C15	C19	1.395671
C16	H38	1.081192
C16	C18	1.387698
C17	C18	1.383494
C17	H39	1.081221
C19	C21	1.383317
C19	H40	1.084736
C20	C22	1.386301
C20	H41	1.077347
C21	C23	1.386220
C21	H42	1.082114
C22	C23	1.385942
C22	H43	1.082293
C23	H44	1.081494

Total SCF energy

	Value	Units
Total Energy	-1381.70989741	Eh
Nuclear Repulsion	1992.10233414	Eh
Electronic Energy	-3373.81223155	Eh
One Electron Energy	-5843.45439173	Eh
Two Electron Energy	2469.64216018	Eh
Potential Energy	-2758.60329824	Eh
Kinetic Energy	1376.89340083	Eh
Virial Ratio	2.00349809
Dispersion correction	-0.021916296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.39823	18.89010	-0.50813
y	-19.57021	20.40294	0.83273
z	1.60997	-0.86617	0.74379
μ [Debye]			3.11810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.70989741	Eh
Final Single Point Energy	-1381.7318137
Nuclear Repulsion	1992.10233414	Eh
Dispersion correction	-0.021916296	Eh

Report data

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