Se_26_P_1_26_O_P_1_26_O_opt_orca

Title:	Se_26_P_1_26_O_P_1_26_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487985
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2OSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
Se_26_P_1_26_O_P_1_26_O_opt_orca
O	0.334905	-0.421293	2.927732
Se	0.382030	0.723247	1.807509
N	-1.175623	0.615236	0.818745
C	-1.642299	-0.667377	0.448180
C	-1.598585	-1.028101	-0.895131
C	-2.016453	-2.287793	-1.290255
C	-2.470388	-3.198981	-0.345763
C	-2.514422	-2.841315	0.993070
C	-2.104708	-1.577516	1.394972
C	-2.020006	1.740134	0.770013
C	-1.501686	2.989608	0.432244
C	-2.322309	4.106467	0.419378
C	-3.674415	3.991607	0.701859
C	-4.198820	2.742566	1.002014
C	-3.381768	1.625788	1.049108
N	1.477541	-0.021400	0.513262
C	2.173648	-1.231321	0.724720
C	1.504324	-2.423317	0.979585
C	2.226986	-3.592850	1.162818
C	3.609908	-3.591377	1.074154
C	4.277598	-2.403925	0.806920
C	3.566122	-1.228421	0.645668
C	1.734243	0.747059	-0.634998
C	1.673862	0.140615	-1.891017
C	1.903905	0.880668	-3.036531
C	2.178135	2.240334	-2.956765
C	2.244609	2.845457	-1.713171
C	2.043419	2.103910	-0.556745
H	-1.229303	-0.312384	-1.618048
H	-1.981581	-2.562679	-2.336190
H	-2.790073	-4.185716	-0.653830
H	-2.866786	-3.548054	1.732613
H	-2.132817	-1.300184	2.439107
H	-0.463822	3.085359	0.138904
H	-1.901565	5.068948	0.159296
H	-4.314924	4.862708	0.678247
H	-5.254365	2.634726	1.214788
H	-3.802462	0.660862	1.298918
H	0.425357	-2.445649	1.017059
H	1.697775	-4.514775	1.364414
H	4.165755	-4.509789	1.208882
H	5.357187	-2.390837	0.734721
H	4.086935	-0.300230	0.446406
H	1.450592	-0.916497	-1.957553
H	1.858179	0.393481	-4.001772
H	2.347324	2.817661	-3.855478
H	2.479445	3.898799	-1.633334
H	2.159195	2.586443	0.406274

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	Se2	1.602215
Se2	N16	1.851950
Se2	N3	1.848135
N3	C10	1.407392
N3	C4	1.414285
C4	C9	1.392333
C4	C5	1.391588
C5	H29	1.082233
C5	C6	1.384760
C6	H30	1.082016
C6	C7	1.388663
C7	H31	1.082012
C7	C8	1.386484
C8	H32	1.081926
C8	C9	1.388012
C9	H33	1.080704
C10	C15	1.394763
C10	C11	1.394248
C11	H34	1.082764
C11	C12	1.385988
C12	C13	1.386066
C12	H35	1.082145
C13	C14	1.387515
C13	H36	1.081493
C14	H37	1.082163
C14	C15	1.384552
C15	H38	1.081883
N16	C23	1.405321
N16	C17	1.411803
C17	C18	1.390613
C17	C22	1.394719
C18	C19	1.386947
C18	H39	1.079849
C19	C20	1.385762
C19	H40	1.081966
C20	H41	1.081942
C20	C21	1.388260
C21	C22	1.383477
C21	H42	1.082080
C22	H43	1.082816
C23	C28	1.393829
C23	C24	1.396067
C24	C25	1.383040
C24	H44	1.082480
C25	C26	1.389337
C25	H45	1.082189
C26	C27	1.384601
C26	H46	1.081488
C27	C28	1.388413
C27	H47	1.082151
C28	H48	1.083350

Total SCF energy

	Value	Units
Total Energy	-3509.30178674	Eh
Nuclear Repulsion	3242.02554265	Eh
Electronic Energy	-6751.32732939	Eh
One Electron Energy	-11300.12906239	Eh
Two Electron Energy	4548.80173300	Eh
Potential Energy	-7008.31386202	Eh
Kinetic Energy	3499.01207528	Eh
Virial Ratio	2.00294075

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.28570	5.17598	-0.10972
y	-9.51715	9.79246	0.27531
z	-25.43187	24.31971	-1.11217
μ [Debye]			2.92555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3509.30178674	Eh
Dispersion correction	-0.04324454	Eh
Final Single Point Energy	-3509.27027202	Eh
Nuclear Repulsion	3242.02554265	Eh

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