pencycuron_CONF48_gas

Title:	pencycuron_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396742
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_CONF48_gas
Cl	1.275879	5.173375	-0.662847
O	-0.734337	-2.915920	-0.328267
N	-1.413794	-0.935965	0.546103
N	0.842617	-1.402033	0.332695
C	-2.793642	-1.299032	0.214784
C	-3.052282	-1.416072	-1.309510
C	-3.849967	-0.304001	0.702467
C	-4.427903	-0.772981	-1.562642
C	-5.051447	-0.632998	-0.175030
C	-1.102513	0.086299	1.519683
C	-0.449624	-1.837415	0.147511
C	-0.494678	1.349877	0.947235
C	0.342553	2.134935	1.734178
C	-0.763595	1.764970	-0.351741
C	2.024234	-2.105363	0.087124
C	0.889123	3.312451	1.249759
C	-0.225825	2.940655	-0.850978
C	0.597128	3.711004	-0.044892
C	3.206559	-1.361340	0.087113
C	2.094569	-3.483068	-0.121087
C	4.430089	-1.974066	-0.112225
C	3.329344	-4.081423	-0.320995
C	4.502255	-3.343431	-0.319480
H	-3.019758	-2.267186	0.673444
H	-3.026780	-2.458392	-1.618469
H	-2.265514	-0.912259	-1.873999
H	-3.540602	0.728483	0.506482
H	-4.065576	-0.390283	1.769211
H	-5.044613	-1.353866	-2.248404
H	-4.311654	0.217672	-2.008456
H	-5.832207	0.126213	-0.124496
H	-5.498493	-1.578912	0.142464
H	-0.436152	-0.315345	2.290326
H	-2.015458	0.353687	2.050185
H	0.979925	-0.414839	0.478456
H	0.578353	1.822837	2.745319
H	-1.391524	1.157169	-0.991037
H	1.541077	3.911369	1.870757
H	-0.440805	3.253408	-1.863492
H	3.166866	-0.288279	0.243836
H	1.199642	-4.082199	-0.136747
H	5.330496	-1.373655	-0.106692
H	3.366164	-5.151106	-0.483046
H	5.456791	-3.826428	-0.478075

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	1.726586
O2	C11	1.212683
N3	C5	1.464777
N3	C11	1.378808
N3	C10	1.445606
N4	C15	1.396853
N4	H35	1.007299
N4	C11	1.376131
C5	H24	1.094906
C5	C6	1.550505
C5	C7	1.530929
C6	H26	1.091549
C6	H25	1.087445
C6	C8	1.539472
C7	C9	1.523743
C7	H28	1.091730
C7	H27	1.095509
C8	C9	1.527701
C8	H29	1.089967
C8	H30	1.092546
C9	H31	1.090202
C9	H32	1.093346
C10	C12	1.514526
C10	H34	1.089219
C10	H33	1.095101
C12	C14	1.389949
C12	C13	1.391600
C13	C16	1.385621
C13	H36	1.084165
C14	H37	1.082782
C14	C17	1.385882
C15	C19	1.396948
C15	C20	1.395124
C16	H38	1.081381
C16	C18	1.385722
C17	H39	1.081303
C17	C18	1.385808
C19	H40	1.085172
C19	C21	1.382821
C20	C22	1.386601
C20	H41	1.077078
C21	H42	1.082246
C21	C23	1.386839
C22	H43	1.082515
C22	C23	1.385769
C23	H44	1.081470

Total SCF energy

	Value	Units
Total Energy	-1381.70999978	Eh
Nuclear Repulsion	2001.16620928	Eh
Electronic Energy	-3382.87620906	Eh
One Electron Energy	-5861.55990803	Eh
Two Electron Energy	2478.68369898	Eh
Potential Energy	-2758.59860990	Eh
Kinetic Energy	1376.88861012	Eh
Virial Ratio	2.00350166
Dispersion correction	-0.022315487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.60956	19.01120	-0.59835
y	-19.22967	20.09111	0.86144
z	1.52596	-0.74050	0.78547
μ [Debye]			3.33069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.70999978	Eh
Final Single Point Energy	-1381.73231527
Nuclear Repulsion	2001.16620928	Eh
Dispersion correction	-0.022315487	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License