/Opt C4PLi_opt_augccpvtz

Title:	/Opt C4PLi_opt_augccpvtz
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/319127
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_augccpvtz
C	1.129715	2.900319	0.111364
C	0.713579	3.776259	-0.838377
N	0.000001	2.316888	0.669286
C	-0.713592	3.776292	-0.838339
H	1.357651	4.355598	-1.478279
C	-1.129718	2.900321	0.111378
H	0.000006	1.934430	1.620376
H	-1.357671	4.355656	-1.478213
C	-2.505125	2.505124	0.539487
H	-2.596711	2.596704	1.626378
H	-3.210994	3.210992	0.107738
C	2.505127	2.505128	0.539464
H	2.596727	2.596723	1.626352
H	3.210990	3.210990	0.107695
C	-1.129715	-2.900319	0.111373
C	-0.713579	-3.776259	-0.838368
N	-0.000001	-2.316887	0.669295
C	0.713591	-3.776293	-0.838329
H	-1.357651	-4.355597	-1.478271
C	1.129718	-2.900321	0.111386
H	-0.000006	-1.934426	1.620383
H	1.357670	-4.355656	-1.478203
C	2.505127	-2.505123	0.539490
H	2.596720	-2.596706	1.626381
H	3.210992	-3.210991	0.107734
C	-2.505128	-2.505127	0.539468
H	-2.596735	-2.596724	1.626356
H	-3.210988	-3.210989	0.107694
C	2.900323	-1.129717	0.111376
C	3.776277	-0.713591	-0.838356
N	2.316883	0.000002	0.669278
C	3.776306	0.713580	-0.838336
H	4.355625	-1.357670	-1.478244
C	2.900324	1.129716	0.111365
H	1.934426	0.000007	1.620369
H	4.355677	1.357652	-1.478210
C	-2.900325	1.129717	0.111377
C	-3.776322	0.713590	-0.838315
N	-2.316883	-0.000002	0.669279
C	-3.776259	-0.713581	-0.838379
H	-4.355705	1.357668	-1.478172
C	-2.900322	-1.129716	0.111365
H	-1.934427	-0.000006	1.620370
H	-4.355595	-1.357654	-1.478284
Li	-0.000000	0.000000	0.431145

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	1.493721
C1	N3	1.388496
C1	C2	1.357368
C2	C4	1.427171
C2	H5	1.077004
N3	C6	1.388496
N3	H7	1.025108
C4	C6	1.357368
C4	H8	1.077005
C6	C9	1.493721
C9	C37	1.493722
C9	H10	1.094581
C9	H11	1.087616
C12	C34	1.493723
C12	H13	1.094580
C12	H14	1.087616
C15	C26	1.493721
C15	N17	1.388497
C15	C16	1.357368
C16	C18	1.427170
C16	H19	1.077004
N17	C20	1.388497
N17	H21	1.025107
C18	C20	1.357368
C18	H22	1.077004
C20	C23	1.493722
C23	C29	1.493721
C23	H24	1.094582
C23	H25	1.087616
C26	C42	1.493722
C26	H27	1.094581
C26	H28	1.087616
C29	N31	1.388496
C29	C30	1.357368
C30	C32	1.427171
C30	H33	1.077004
N31	C34	1.388497
N31	H35	1.025109
C32	C34	1.357367
C32	H36	1.077004
C37	N39	1.388497
C37	C38	1.357368
C38	C40	1.427171
C38	H41	1.077004
N39	C42	1.388497
N39	H43	1.025108
C40	C42	1.357368
C40	H44	1.077004

Total SCF energy

	Value	Units
Total Energy	-1000.44729500	Eh
Nuclear Repulsion	2042.06430326	Eh
Electronic Energy	-3042.51159826	Eh
One Electron Energy	-5411.46353370	Eh
Two Electron Energy	2368.95193544	Eh
Potential Energy	-1993.69539699	Eh
Kinetic Energy	993.24810198	Eh
Virial Ratio	2.00724813

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	1.22935	-2.14218	-0.91283
μ [Debye]			2.32022

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1000.447295	Eh
Final Single Point Energy	-1000.46480685
Nuclear Repulsion	2042.06430326	Eh
<S^2>	0.75	(expected value: 0.75)

Report data

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