/Opt C4PLi_opt_matzvp

Title:	/Opt C4PLi_opt_matzvp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/319998
Program:	Orca 5.0.3 - RELEASE
Author:	Skjelstad, Bastian Bjerkem
Formula:	C20H20LiN4
Calculation type:	Geometry optimization
Method:	DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

45
/Opt C4PLi_opt_matzvp
C	1.129530	2.899847	0.112319
C	0.713600	3.774120	-0.839533
N	-0.000003	2.317340	0.671340
C	-0.713599	3.774125	-0.839531
H	1.358190	4.352257	-1.481530
C	-1.129533	2.899848	0.112316
H	-0.000004	1.940488	1.626138
H	-1.358186	4.352265	-1.481528
C	-2.504838	2.504837	0.540785
H	-2.596110	2.596116	1.628774
H	-3.211405	3.211402	0.108791
C	2.504833	2.504835	0.540794
H	2.596096	2.596109	1.628784
H	3.211403	3.211403	0.108809
C	-1.129531	-2.899847	0.112319
C	-0.713600	-3.774126	-0.839526
N	0.000003	-2.317340	0.671340
C	0.713599	-3.774122	-0.839534
H	-1.358190	-4.352268	-1.481520
C	1.129533	-2.899848	0.112316
H	0.000005	-1.940487	1.626137
H	1.358186	-4.352259	-1.481534
C	2.504838	-2.504837	0.540783
H	2.596112	-2.596117	1.628772
H	3.211405	-3.211401	0.108788
C	-2.504833	-2.504835	0.540794
H	-2.596098	-2.596108	1.628784
H	-3.211404	-3.211402	0.108809
C	2.899853	-1.129531	0.112325
C	3.774131	-0.713596	-0.839519
N	2.317334	-0.000001	0.671342
C	3.774160	0.713602	-0.839487
H	4.352271	-1.358181	-1.481517
C	2.899853	1.129532	0.112333
H	1.940471	-0.000004	1.626136
H	4.352322	1.358192	-1.481462
C	-2.899853	1.129532	0.112325
C	-3.774133	0.713597	-0.839518
N	-2.317335	0.000002	0.671342
C	-3.774157	-0.713601	-0.839491
H	-4.352272	1.358183	-1.481516
C	-2.899853	-1.129531	0.112331
H	-1.940472	0.000004	1.626136
H	-4.352317	-1.358191	-1.481468
Li	0.000000	0.000000	0.408576

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C12	1.493681
C1	N3	1.388403
C1	C2	1.357709
C2	C4	1.427199
C2	H5	1.077914
N3	C6	1.388402
N3	H7	1.026478
C4	C6	1.357709
C4	H8	1.077914
C6	C9	1.493681
C9	C37	1.493680
C9	H10	1.095620
C9	H11	1.088618
C12	C34	1.493679
C12	H13	1.095620
C12	H14	1.088619
C15	C26	1.493680
C15	N17	1.388404
C15	C16	1.357708
C16	C18	1.427199
C16	H19	1.077915
N17	C20	1.388402
N17	H21	1.026477
C18	C20	1.357709
C18	H22	1.077914
C20	C23	1.493681
C23	C29	1.493680
C23	H24	1.095620
C23	H25	1.088618
C26	C42	1.493681
C26	H27	1.095620
C26	H28	1.088619
C29	N31	1.388404
C29	C30	1.357708
C30	C32	1.427198
C30	H33	1.077913
N31	C34	1.388403
N31	H35	1.026478
C32	C34	1.357708
C32	H36	1.077914
C37	N39	1.388404
C37	C38	1.357709
C38	C40	1.427198
C38	H41	1.077913
N39	C42	1.388404
N39	H43	1.026478
C40	C42	1.357708
C40	H44	1.077915

Total SCF energy

	Value	Units
Total Energy	-1000.45934463	Eh
Nuclear Repulsion	2042.06430326	Eh
Electronic Energy	-3042.52364789	Eh
One Electron Energy	-5411.54867318	Eh
Two Electron Energy	2369.02502530	Eh
Potential Energy	-1994.85563267	Eh
Kinetic Energy	994.39628803	Eh
Virial Ratio	2.00609722

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00000	-0.00000	-0.00000
y	-0.00000	0.00000	0.00000
z	1.25885	-2.19798	-0.93913
μ [Debye]			2.38708

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1000.45934463	Eh
Final Single Point Energy	-1000.47642912
Nuclear Repulsion	2042.06430326	Eh
<S^2>	0.75	(expected value: 0.75)

Report data

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