pencycuron_CONF20_gas

Title:	pencycuron_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396745
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_CONF20_gas
Cl	0.020467	6.037459	-0.850405
O	1.586003	-0.706894	1.296098
N	-0.587888	-0.547659	0.680734
N	0.660000	-2.428443	0.130267
C	-1.698396	-0.980951	-0.146738
C	-2.572957	0.124619	-0.741150
C	-2.719010	-1.894242	0.557103
C	-3.738717	-0.672632	-1.314758
C	-4.016148	-1.768479	-0.266249
C	-0.778444	0.580537	1.571102
C	0.622573	-1.196598	0.740183
C	-0.577664	1.936744	0.939256
C	-1.483138	2.961649	1.183192
C	0.526836	2.208074	0.137866
C	1.776589	-3.232000	-0.118878
C	-1.308948	4.226540	0.642767
C	0.713402	3.464632	-0.414060
C	-0.207599	4.468861	-0.159370
C	3.099289	-2.840966	0.089812
C	1.526046	-4.502319	-0.642680
C	4.128215	-3.712810	-0.233066
C	2.563577	-5.360563	-0.957429
C	3.878793	-4.971277	-0.756289
H	-1.279966	-1.505506	-1.011122
H	-2.046033	0.731555	-1.477235
H	-2.935540	0.800243	0.036366
H	-2.868463	-1.540076	1.579765
H	-2.371936	-2.926493	0.643977
H	-3.446054	-1.122677	-2.266564
H	-4.611710	-0.052696	-1.516415
H	-4.849637	-1.485391	0.376916
H	-4.298207	-2.709899	-0.737303
H	-0.089663	0.472575	2.408982
H	-1.785000	0.525628	1.996258
H	-0.215244	-2.866128	-0.096744
H	-2.350778	2.775960	1.806450
H	1.264264	1.439189	-0.046399
H	-2.025025	5.012113	0.840308
H	1.576673	3.664419	-1.033798
H	3.327220	-1.874885	0.507120
H	0.503746	-4.824864	-0.810140
H	5.148299	-3.392538	-0.065121
H	2.338457	-6.338297	-1.362783
H	4.693950	-5.638149	-1.001471

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	1.729174
O2	C11	1.215339
N3	C5	1.451096
N3	C10	1.449791
N3	C11	1.374726
N4	H35	1.004567
N4	C11	1.375078
N4	C15	1.398052
C5	C7	1.539852
C5	H24	1.094258
C5	C6	1.529859
C6	H25	1.089881
C6	H26	1.092001
C6	C8	1.524346
C7	H28	1.092497
C7	H27	1.092523
C7	C9	1.541523
C8	H30	1.089543
C8	H29	1.092761
C8	C9	1.541824
C9	H32	1.089826
C9	H31	1.090185
C10	C12	1.509583
C10	H34	1.094042
C10	H33	1.090008
C12	C13	1.389179
C12	C14	1.391318
C13	H36	1.084311
C13	C16	1.386489
C14	C17	1.385051
C14	H37	1.081174
C15	C20	1.396729
C15	C19	1.394989
C16	H38	1.081163
C16	C18	1.383876
C17	H39	1.081308
C17	C18	1.386213
C19	C21	1.386741
C19	H40	1.076759
C20	C22	1.382794
C20	H41	1.084977
C21	H42	1.082290
C21	C23	1.385537
C22	C23	1.386288
C22	H43	1.082107
C23	H44	1.081348

Total SCF energy

	Value	Units
Total Energy	-1381.71171165	Eh
Nuclear Repulsion	1970.69106740	Eh
Electronic Energy	-3352.40277905	Eh
One Electron Energy	-5800.73579930	Eh
Two Electron Energy	2448.33302025	Eh
Potential Energy	-2758.60805780	Eh
Kinetic Energy	1376.89634614	Eh
Virial Ratio	2.00349726
Dispersion correction	-0.021624996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.73277	14.07569	-1.65708
y	-28.03070	27.00928	-1.02142
z	-0.10177	-0.20477	-0.30654
μ [Debye]			5.00881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71171165	Eh
Final Single Point Energy	-1381.73333665
Nuclear Repulsion	1970.6910674	Eh
Dispersion correction	-0.021624996	Eh

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