pencycuron_CONF6_gas

Title:	pencycuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396738
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_CONF6_gas
Cl	-0.039221	6.027812	1.047683
O	1.362038	-0.737054	-1.773814
N	-0.726508	-0.342473	-0.985154
N	0.481857	-2.196397	-0.272281
C	-1.819106	-0.544106	-0.047704
C	-1.459328	-0.584798	1.466698
C	-2.714011	-1.773898	-0.305327
C	-2.218197	-1.789866	2.040051
C	-3.359339	-2.036150	1.050941
C	-0.844649	0.815406	-1.854243
C	0.437325	-1.070761	-1.056632
C	-0.647892	2.120817	-1.126597
C	-1.657055	3.072653	-1.077338
C	0.558331	2.399106	-0.487021
C	1.549615	-3.078345	-0.078887
C	-1.481523	4.277993	-0.411597
C	0.748783	3.593972	0.183614
C	-0.275578	4.530030	0.216558
C	1.357215	-4.084012	0.872200
C	2.764938	-3.023422	-0.761529
C	2.348174	-5.010553	1.139382
C	3.749923	-3.958082	-0.478588
C	3.558516	-4.954177	0.465174
H	-2.456258	0.330715	-0.181884
H	-1.794379	0.339508	1.937446
H	-0.385814	-0.636031	1.645268
H	-2.132215	-2.642513	-0.625953
H	-3.435220	-1.585330	-1.101287
H	-2.565972	-1.622597	3.059214
H	-1.572297	-2.673831	2.083015
H	-3.791300	-3.033661	1.133829
H	-4.166940	-1.320798	1.228683
H	-1.832376	0.801264	-2.324067
H	-0.114925	0.720704	-2.655553
H	-0.330091	-2.425161	0.271343
H	-2.601935	2.879803	-1.572274
H	1.365955	1.679090	-0.528095
H	-2.275532	5.011261	-0.383045
H	1.690866	3.802999	0.671404
H	0.419245	-4.141047	1.415043
H	2.940944	-2.264413	-1.504321
H	2.170927	-5.777605	1.881859
H	4.687186	-3.899386	-1.016628
H	4.337623	-5.675024	0.672142

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	1.729157
O2	C11	1.216883
N3	C5	1.453698
N3	C10	1.452569
N3	C11	1.374780
N4	H35	1.003553
N4	C11	1.372678
N4	C15	1.398335
C5	H24	1.090541
C5	C7	1.542599
C5	C6	1.557084
C6	H26	1.089470
C6	C8	1.535189
C6	H25	1.090048
C7	C9	1.524693
C7	H27	1.093517
C7	H28	1.090529
C8	H30	1.095640
C8	H29	1.089780
C8	C9	1.530098
C9	H32	1.093408
C9	H31	1.090178
C10	C12	1.507408
C10	H33	1.093864
C10	H34	1.087917
C12	C13	1.388102
C12	C14	1.393369
C13	H36	1.083952
C13	C16	1.388116
C14	H37	1.082759
C14	C17	1.383376
C15	C20	1.395001
C15	C19	1.397480
C16	H38	1.081179
C16	C18	1.382897
C17	H39	1.081273
C17	C18	1.388022
C19	H40	1.085228
C19	C21	1.382702
C20	H41	1.076482
C20	C22	1.387026
C21	H42	1.082154
C21	C23	1.386601
C22	C23	1.385471
C22	H43	1.082310
C23	H44	1.081418

Total SCF energy

	Value	Units
Total Energy	-1381.71083674	Eh
Nuclear Repulsion	1990.37025563	Eh
Electronic Energy	-3372.08109237	Eh
One Electron Energy	-5839.99520407	Eh
Two Electron Energy	2467.91411170	Eh
Potential Energy	-2758.60016168	Eh
Kinetic Energy	1376.88932495	Eh
Virial Ratio	2.00350174
Dispersion correction	-0.022518113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72084	10.16777	-1.55307
y	-29.47971	28.78324	-0.69647
z	2.84468	-2.27987	0.56480
μ [Debye]			4.55833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71083674	Eh
Final Single Point Energy	-1381.73335485
Nuclear Repulsion	1990.37025563	Eh
Dispersion correction	-0.022518113	Eh

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