Se_24_P_1_24_F_1_P_1_24_F_1_sp_orca

Title:	Se_24_P_1_24_F_1_P_1_24_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487956
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H12FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

28
Se_24_P_1_24_F_1_P_1_24_F_1_sp_orca
N	-1.533573	-1.426406	0.299875
C	-2.394333	-0.290576	0.133667
C	-2.914469	0.027658	-1.115561
C	-3.752757	1.124641	-1.234964
C	-4.054756	1.897335	-0.121882
C	-3.526087	1.574860	1.119870
C	-2.691486	0.475679	1.254741
Se	0.171745	-1.362877	-0.080423
F	0.154380	-1.187478	-1.807066
N	0.521064	0.252169	0.458866
C	1.897706	0.673118	0.401975
C	2.657492	0.585824	1.559678
C	3.980142	0.998762	1.531129
C	4.528169	1.495319	0.357323
C	3.758256	1.581878	-0.794284
C	2.437020	1.165022	-0.780018
H	-1.944940	-2.354115	0.263373
H	-2.682814	-0.580368	-1.980300
H	-4.171561	1.374865	-2.199758
H	-4.710095	2.751575	-0.222547
H	-3.768896	2.173309	1.986959
H	-2.286632	0.202398	2.220482
H	-0.208834	0.956088	0.343983
H	2.214426	0.213958	2.474219
H	4.580303	0.938605	2.428328
H	5.559747	1.818970	0.339784
H	4.187116	1.970976	-1.707253
H	1.833300	1.233642	-1.676038

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	H17	1.015480
N1	C2	1.434797
N1	Se8	1.748363
C2	C3	1.390102
C2	C7	1.390055
C3	H18	1.082189
C3	C4	1.385769
C4	C5	1.388240
C4	H19	1.081127
C5	C6	1.387598
C5	H20	1.081355
C6	H21	1.081176
C6	C7	1.386704
C7	H22	1.082241
Se8	F9	1.735616
Se8	N10	1.738169
N10	C11	1.440687
N10	H23	1.020515
C11	C12	1.387505
C11	C16	1.389222
C12	C13	1.385906
C12	H24	1.082117
C13	C14	1.387344
C13	H25	1.081100
C14	H26	1.081300
C14	C15	1.387969
C15	C16	1.385510
C15	H27	1.081125
C16	H28	1.082607

Total SCF energy

	Value	Units
Total Energy	-3072.55529370	Eh
Nuclear Repulsion	1487.00310356	Eh
Electronic Energy	-4559.55839726	Eh
One Electron Energy	-7192.30417416	Eh
Two Electron Energy	2632.74577690	Eh
Potential Energy	-6141.72229061	Eh
Kinetic Energy	3069.16699691	Eh
Virial Ratio	2.00110398
MP2 Energy	-3074.15988584	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22781	2.77646	-0.45135
y	25.15259	-25.41812	-0.26553
z	4.63664	-4.14445	0.49220
μ [Debye]			1.82671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3072.5552937	Eh
Dispersion correction	-0.02535702	Eh
Final Single Point Energy	-3074.18524287	Eh
Nuclear Repulsion	1487.00310356	Eh
MP2 Energy	-3074.15988584	Eh

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