Se_25_R_1_25_R_1_25_opt_orca

Title:	Se_25_R_1_25_R_1_25_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487976
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

37
Se_25_R_1_25_R_1_25_opt_orca
N	1.484279	-0.021019	2.294407
C	2.018975	-0.454713	1.092433
C	2.355006	-1.811208	0.954971
C	2.953301	-2.249602	-0.206202
C	3.224390	-1.350732	-1.237091
C	2.894560	-0.002531	-1.102185
C	2.289392	0.451794	0.049071
Se	0.074979	1.077131	2.453713
N	-0.871019	0.685695	0.953434
C	-0.870706	-0.600544	0.446564
C	-0.575896	-0.794903	-0.920038
C	-0.588621	-2.072320	-1.437863
C	-0.895953	-3.150929	-0.614361
C	-1.183826	-2.960670	0.743936
C	-1.159594	-1.698813	1.283872
C	-1.370933	1.746556	0.200323
C	-0.745942	3.008307	0.171403
C	-1.345511	4.041983	-0.513466
C	-2.548608	3.834489	-1.187085
C	-3.158606	2.578803	-1.176413
C	-2.583153	1.534457	-0.492641
H	1.593320	-0.662932	3.076673
H	2.156841	-2.508695	1.759798
H	3.229146	-3.290048	-0.307866
H	3.717970	-1.695822	-2.135634
H	3.146166	0.696583	-1.887651
H	2.109781	1.512271	0.178777
H	-0.318659	0.048228	-1.546691
H	-0.364277	-2.232563	-2.482979
H	-0.925021	-4.150349	-1.028408
H	-1.457118	-3.806081	1.360187
H	-1.445831	-1.543655	2.317578
H	0.225725	3.170183	0.620740
H	-0.861878	5.007925	-0.554666
H	-3.008616	4.651156	-1.727187
H	-4.102223	2.431090	-1.682954
H	-3.092040	0.581680	-0.425300

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	C2	1.385183
N1	Se8	1.793722
N1	H22	1.017783
C2	C7	1.408362
C2	C3	1.404240
C3	C4	1.377849
C3	H23	1.083284
C4	H24	1.081182
C4	C5	1.394342
C5	H25	1.081706
C5	C6	1.394501
C6	H26	1.081214
C6	C7	1.377690
C7	H27	1.083372
Se8	N9	1.816307
N9	C10	1.382508
N9	C16	1.393742
C10	C15	1.410934
C10	C11	1.411485
C11	C12	1.378441
C11	H28	1.081543
C12	H29	1.080868
C12	C13	1.391404
C13	C14	1.401442
C13	H30	1.082183
C14	C15	1.372735
C14	H31	1.081283
C15	H32	1.083768
C16	C21	1.412325
C16	C17	1.408356
C17	C18	1.377322
C17	H33	1.082702
C18	H34	1.081038
C18	C19	1.394367
C19	H35	1.081787
C19	C20	1.396051
C20	C21	1.374536
C20	H36	1.081118
C21	H37	1.082259

Total SCF energy

	Value	Units
Total Energy	-3203.06858618	Eh
Nuclear Repulsion	2133.59902693	Eh
Electronic Energy	-5336.66761311	Eh
One Electron Energy	-8626.09138554	Eh
Two Electron Energy	3289.42377243	Eh
Potential Energy	-6398.20426710	Eh
Kinetic Energy	3195.13568092	Eh
Virial Ratio	2.00248281

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19643	-0.14562	-0.34206
y	-14.05725	13.29350	-0.76376
z	-32.02817	31.07547	-0.95270
μ [Debye]			3.22314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3203.06858618	Eh
Dispersion correction	-0.03273074	Eh
Final Single Point Energy	-3203.04216464	Eh
Nuclear Repulsion	2133.59902693	Eh

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