pencycuron_CONF49_gas

Title:	pencycuron_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396741
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_CONF49_gas
Cl	1.189274	5.240153	-0.500347
O	-0.741767	-2.916132	-0.403091
N	-1.388956	-0.953025	0.534456
N	0.858080	-1.426211	0.259320
C	-2.779271	-1.291535	0.222027
C	-3.071476	-1.365393	-1.299162
C	-3.811338	-0.295176	0.758119
C	-4.437688	-0.686801	-1.506987
C	-5.034112	-0.579085	-0.105030
C	-1.051230	0.032551	1.536103
C	-0.440572	-1.851613	0.093068
C	-0.473681	1.324120	0.996437
C	-0.730750	1.755521	-0.299107
C	0.319753	2.121495	1.815373
C	2.029521	-2.134772	-0.019177
C	-0.225191	2.959420	-0.764674
C	0.832345	3.326873	1.365605
C	0.552932	3.741139	0.072725
C	2.088460	-3.514984	-0.210068
C	3.213735	-1.396347	-0.066700
C	3.313969	-4.121366	-0.439696
C	4.428362	-2.016659	-0.295429
C	4.489106	-3.388538	-0.485260
H	-3.007842	-2.268801	0.659530
H	-3.076710	-2.400559	-1.632475
H	-2.286437	-0.865884	-1.869516
H	-3.488548	0.737437	0.586765
H	-4.008525	-0.410407	1.825570
H	-5.077957	-1.232333	-2.200130
H	-4.308013	0.315580	-1.921816
H	-5.801177	0.190686	-0.017455
H	-5.490454	-1.527027	0.192489
H	-0.356265	-0.394671	2.266220
H	-1.946877	0.270582	2.108767
H	1.003550	-0.441247	0.413317
H	-1.326281	1.140463	-0.961430
H	0.545420	1.798638	2.825337
H	-0.431612	3.284790	-1.774891
H	1.448481	3.936463	2.011683
H	1.191922	-4.111356	-0.188992
H	3.183490	-0.321452	0.075591
H	3.342015	-5.193128	-0.586659
H	5.330401	-1.419981	-0.327087
H	5.436442	-3.877736	-0.666390

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	1.726379
O2	C11	1.212474
N3	C5	1.464642
N3	C11	1.379027
N3	C10	1.445239
N4	C15	1.397102
N4	H35	1.007487
N4	C11	1.376628
C5	H24	1.094853
C5	C6	1.550759
C5	C7	1.531433
C6	H25	1.087517
C6	H26	1.091375
C6	C8	1.539550
C7	C9	1.523419
C7	H28	1.091610
C7	H27	1.095374
C8	C9	1.527353
C8	H29	1.089953
C8	H30	1.092550
C9	H31	1.090232
C9	H32	1.093325
C10	C12	1.514250
C10	H34	1.089397
C10	H33	1.094790
C12	C13	1.389470
C12	C14	1.391402
C13	H36	1.082416
C13	C16	1.386259
C14	C17	1.384911
C14	H37	1.084062
C15	C20	1.396386
C15	C19	1.394596
C16	H38	1.081209
C16	C18	1.384846
C17	H39	1.081037
C17	C18	1.386083
C19	H40	1.076979
C19	C21	1.386471
C20	H41	1.084694
C20	C22	1.382904
C21	C23	1.385662
C21	H42	1.082155
C22	C23	1.386282
C22	H43	1.081989
C23	H44	1.081466

Total SCF energy

	Value	Units
Total Energy	-1381.71000381	Eh
Nuclear Repulsion	1999.64186150	Eh
Electronic Energy	-3381.35186531	Eh
One Electron Energy	-5858.51153040	Eh
Two Electron Energy	2477.15966508	Eh
Potential Energy	-2758.60931562	Eh
Kinetic Energy	1376.89931181	Eh
Virial Ratio	2.00349386
Dispersion correction	-0.022271421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.22443	18.66435	-0.56008
y	-19.32648	20.15074	0.82426
z	1.20363	-0.38295	0.82067
μ [Debye]			3.28137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71000381	Eh
Final Single Point Energy	-1381.73227523
Nuclear Repulsion	1999.6418615	Eh
Dispersion correction	-0.022271421	Eh

Report data

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