Pencycuron_0c

Title:	Pencycuron_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285198
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H22ClN2O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
Pencycuron_0c
Cl	6.342775	-0.613755	0.831141
C	4.752444	-0.342219	0.236510
C	3.757699	0.083036	1.105292
C	2.478489	0.301005	0.624171
C	2.177239	0.092774	-0.720197
C	0.799841	0.360673	-1.292157
N	-0.329436	0.026751	-0.406928
C	-1.213772	1.126735	0.034547
C	-0.489039	2.249717	0.787006
C	-1.437253	3.462632	0.664329
C	-2.532974	3.056030	-0.345661
C	-1.965548	1.844766	-1.082855
C	-0.511646	-1.235408	-0.060335
O	0.434307	-2.128369	-0.255517
N	-1.596283	-1.761638	0.504766
C	-2.968010	-1.354228	0.377256
C	-3.549683	-1.281569	-0.878465
C	-4.884498	-0.923055	-0.986684
C	-5.628651	-0.659450	0.153293
C	-5.041846	-0.757930	1.407034
C	-3.705807	-1.105268	1.524340
C	3.187481	-0.344849	-1.573623
C	4.472191	-0.558154	-1.104558
H	3.987573	0.244012	2.149388
H	1.711557	0.633406	1.312262
H	0.679286	-0.181894	-2.231270
H	0.697015	1.416554	-1.529716
H	-1.942653	0.688647	0.708896
H	0.470821	2.473570	0.318577
H	-0.284310	1.974776	1.821440
H	-0.887470	4.334896	0.315164
H	-1.868742	3.729931	1.626927
H	-2.799238	3.865506	-1.021862
H	-3.444663	2.765371	0.179406
H	-1.273118	2.166103	-1.865284
H	-2.728926	1.222347	-1.546167
H	-1.439216	-2.700777	0.839174
H	-2.967670	-1.514582	-1.761610
H	-5.345823	-0.864307	-1.963495
H	-6.671985	-0.387259	0.065635
H	-5.624929	-0.563838	2.297260
H	-3.235112	-1.178946	2.496618
H	2.973318	-0.519714	-2.621610
H	5.253020	-0.895464	-1.771914
H	1.312519	-1.721150	-0.346158

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C2	1.719439
C2	C3	1.387495
C2	C23	1.386951
C3	C4	1.383968
C3	H24	1.081153
C4	C5	1.393355
C4	H25	1.082656
C5	C6	1.515300
C5	C22	1.392996
C6	N7	1.473228
C6	H26	1.091259
C6	H27	1.087149
N7	C8	1.478822
N7	C13	1.321504
C8	C9	1.533793
C8	C12	1.526212
C8	H28	1.085327
C9	C10	1.544449
C9	H29	1.091269
C9	H30	1.089752
C10	C11	1.544671
C10	H31	1.088587
C10	H32	1.088222
C11	C12	1.527281
C11	H34	1.091492
C11	H33	1.087840
C12	H35	1.093120
C12	H36	1.088490
C13	N15	1.331426
C13	O14	1.315410
O14	H45	0.972265
N15	C16	1.436620
N15	H37	1.009198
C16	C21	1.386408
C16	C17	1.385806
C17	C18	1.386353
C17	H38	1.083042
C18	C19	1.386650
C18	H39	1.081865
C19	C20	1.387770
C19	H40	1.081812
C20	C21	1.385426
C20	H41	1.081739
C21	H42	1.082731
C22	C23	1.384197
C22	H43	1.083845
C23	H44	1.081127

Total SCF energy

	Value	Units
Total Energy	-1382.07875488	Eh
Nuclear Repulsion	2031.57859074	Eh
Electronic Energy	-3413.65734562	Eh
One Electron Energy	-5900.22801376	Eh
Two Electron Energy	2486.57066815	Eh
Potential Energy	-2758.53129350	Eh
Kinetic Energy	1376.45253862	Eh
Virial Ratio	2.00408748
Dispersion correction	-0.025013530	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.45760	30.57488	-1.88271
y	15.82626	-15.93713	-0.11087
z	-4.11291	3.74081	-0.37209
μ [Debye]			4.88618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1382.07875488	Eh
Nuclear Repulsion	2031.57859074	Eh
Zero point vibrational energy	0.38393045	Eh
Dispersion correction	-0.025013530	Eh

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