Se_25_P_1_25_F_1_P_1_25_F_1_sp_orca

Title:	Se_25_P_1_25_F_1_P_1_25_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487968
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
Se_25_P_1_25_F_1_P_1_25_F_1_sp_orca
N	1.419515	-0.725189	0.048356
C	2.844030	-0.600934	0.191401
C	3.604188	-0.379835	-0.948497
C	4.980173	-0.260574	-0.831904
C	5.584400	-0.376179	0.411340
C	4.815998	-0.603857	1.544876
C	3.438524	-0.706538	1.442404
Se	0.497463	0.756747	0.108404
F	0.425136	1.088209	1.819709
N	-1.101890	0.153212	-0.232674
C	-2.034580	1.107995	-0.767666
C	-3.105224	1.522060	0.012504
C	-4.013385	2.423383	-0.516347
C	-3.841451	2.916179	-1.803590
C	-2.765953	2.500295	-2.572917
C	-1.860899	1.582159	-2.060903
C	-1.526365	-1.163207	0.134928
C	-1.572155	-1.554433	1.468272
C	-1.998463	-2.837595	1.780581
C	-2.390093	-3.708247	0.774865
C	-2.352796	-3.301752	-0.552285
C	-1.911205	-2.030988	-0.879679
H	0.970332	-1.575422	0.386008
H	3.126638	-0.322818	-1.918116
H	5.580292	-0.089341	-1.714706
H	6.658829	-0.291014	0.498220
H	5.288926	-0.693621	2.512857
H	2.834994	-0.872999	2.325582
H	-3.233139	1.136644	1.015636
H	-4.854648	2.747791	0.080203
H	-4.551615	3.623541	-2.209031
H	-2.637281	2.876568	-3.578298
H	-1.042554	1.222737	-2.673398
H	-1.305796	-0.863994	2.258133
H	-2.040703	-3.148149	2.815402
H	-2.732314	-4.702912	1.025205
H	-2.663777	-3.978030	-1.336484
H	-1.877007	-1.708376	-1.912031

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.437061
N1	H23	1.019152
N1	Se8	1.746402
C2	C7	1.389095
C2	C3	1.387837
C3	C4	1.386056
C3	H24	1.082343
C4	C5	1.387123
C4	H25	1.081112
C5	H26	1.081295
C5	C6	1.388230
C6	C7	1.385092
C6	H27	1.081067
C7	H28	1.082572
Se8	N10	1.743135
Se8	F9	1.744610
N10	C17	1.431178
N10	C11	1.437963
C11	C12	1.387946
C11	C16	1.388329
C12	H29	1.082211
C12	C13	1.384494
C13	C14	1.389030
C13	H30	1.081127
C14	H31	1.081238
C14	C15	1.386189
C15	H32	1.081170
C15	C16	1.387175
C16	H33	1.083523
C17	C22	1.389451
C17	C18	1.390310
C18	C19	1.387725
C18	H34	1.082374
C19	C20	1.386677
C19	H35	1.081241
C20	H36	1.081270
C20	C21	1.388509
C21	C22	1.384569
C21	H37	1.081217
C22	H38	1.082127

Total SCF energy

	Value	Units
Total Energy	-3302.92186812	Eh
Nuclear Repulsion	2269.47148627	Eh
Electronic Energy	-5572.39335439	Eh
One Electron Energy	-9059.32205835	Eh
Two Electron Energy	3486.92870397	Eh
Potential Energy	-6601.87345571	Eh
Kinetic Energy	3298.95158759	Eh
Virial Ratio	2.00120350
MP2 Energy	-3305.01978078	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83530	7.91459	0.07929
y	-15.02525	14.61766	-0.40759
z	-5.07711	4.62634	-0.45077
μ [Debye]			1.55779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3302.92186812	Eh
Dispersion correction	-0.03698326	Eh
Final Single Point Energy	-3305.05676404	Eh
Nuclear Repulsion	2269.47148627	Eh
MP2 Energy	-3305.01978078	Eh

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