pencycuron_CONF10_gas

Title:	pencycuron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396750
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_CONF10_gas
Cl	1.645117	5.146391	-0.583496
O	-0.724883	-2.772682	-0.733678
N	-1.488007	-0.825639	0.162963
N	0.759811	-1.355228	0.261110
C	-2.841572	-1.125726	-0.273606
C	-3.658258	0.074940	-0.751361
C	-3.741578	-1.772089	0.784334
C	-5.067489	-0.506400	-0.863659
C	-5.169818	-1.577360	0.249094
C	-1.293250	0.188304	1.170977
C	-0.496886	-1.736672	-0.146311
C	-0.555527	1.426569	0.705134
C	-0.422452	1.741225	-0.641481
C	0.008064	2.283663	1.646005
C	1.958127	-2.058817	0.109630
C	0.251121	2.884537	-1.043603
C	0.679492	3.431621	1.260883
C	0.797794	3.725418	-0.089136
C	3.134108	-1.336860	0.324761
C	2.047355	-3.414915	-0.203521
C	4.370634	-1.948190	0.229084
C	3.295405	-4.012568	-0.297319
C	4.461971	-3.295318	-0.085806
H	-2.747917	-1.817879	-1.110362
H	-3.291989	0.488812	-1.691875
H	-3.642091	0.884821	-0.015447
H	-3.621517	-1.257740	1.742556
H	-3.480371	-2.816901	0.951047
H	-5.195750	-0.969716	-1.843466
H	-5.838173	0.259233	-0.778473
H	-5.847975	-1.264605	1.042989
H	-5.572328	-2.508527	-0.149384
H	-0.782046	-0.230078	2.045098
H	-2.274959	0.491741	1.539770
H	0.892527	-0.388019	0.508762
H	-0.836861	1.079767	-1.390737
H	-0.072034	2.052033	2.702057
H	0.354774	3.114984	-2.094788
H	1.114921	4.087739	2.001653
H	3.080278	-0.280636	0.566598
H	1.159042	-3.997678	-0.380488
H	5.265572	-1.364140	0.399106
H	3.348331	-5.065165	-0.543524
H	5.426722	-3.777343	-0.165814

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	1.726706
O2	C11	1.212559
N3	C10	1.442949
N3	C11	1.381286
N3	C5	1.453542
N4	C15	1.397836
N4	H35	1.007193
N4	C11	1.375056
C5	H24	1.089958
C5	C7	1.532003
C5	C6	1.528668
C6	H26	1.094412
C6	H25	1.090876
C6	C8	1.528561
C7	H27	1.094148
C7	H28	1.089796
C7	C9	1.537619
C8	H30	1.089681
C8	H29	1.091391
C8	C9	1.547787
C9	H31	1.089946
C9	H32	1.089895
C10	H33	1.095655
C10	H34	1.091712
C10	C12	1.514776
C12	C13	1.389277
C12	C14	1.391935
C13	C16	1.386566
C13	H36	1.081964
C14	C17	1.384537
C14	H37	1.084119
C15	C19	1.396580
C15	C20	1.394642
C16	C18	1.384536
C16	H38	1.081129
C17	H39	1.081124
C17	C18	1.386673
C19	H40	1.084893
C19	C21	1.382706
C20	C22	1.386945
C20	H41	1.077047
C21	C23	1.386453
C21	H42	1.082098
C22	C23	1.385663
C22	H43	1.082302
C23	H44	1.081431

Total SCF energy

	Value	Units
Total Energy	-1381.71346649	Eh
Nuclear Repulsion	1991.63252737	Eh
Electronic Energy	-3373.34599386	Eh
One Electron Energy	-5842.44520214	Eh
Two Electron Energy	2469.09920829	Eh
Potential Energy	-2758.61872053	Eh
Kinetic Energy	1376.90525404	Eh
Virial Ratio	2.00349204
Dispersion correction	-0.021925459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.65444	21.96890	-0.68554
y	-19.96347	20.79612	0.83265
z	3.79700	-2.99042	0.80657
μ [Debye]			3.42326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71346649	Eh
Final Single Point Energy	-1381.73539195
Nuclear Repulsion	1991.63252737	Eh
Dispersion correction	-0.021925459	Eh

Report data

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