Se_24_P_1_24_F_1_P_1_24_F_1_opt_orca

Title:	Se_24_P_1_24_F_1_P_1_24_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487955
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H12FN2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

28
Se_24_P_1_24_F_1_P_1_24_F_1_opt_orca
N	-1.456414	-2.079442	0.124094
C	-2.317173	-0.943613	-0.042114
C	-2.837310	-0.625379	-1.291342
C	-3.675598	0.471604	-1.410745
C	-3.977596	1.244298	-0.297662
C	-3.448927	0.921823	0.944090
C	-2.614327	-0.177357	1.078961
Se	0.248904	-2.015914	-0.256204
F	0.231540	-1.840514	-1.982846
N	0.598223	-0.400868	0.283085
C	1.974865	0.020081	0.226194
C	2.734652	-0.067212	1.383898
C	4.057302	0.345726	1.355348
C	4.605329	0.842282	0.181543
C	3.835416	0.928841	-0.970065
C	2.514180	0.511985	-0.955798
H	-1.867780	-3.007151	0.087593
H	-2.605654	-1.233405	-2.156080
H	-4.094402	0.721828	-2.375538
H	-4.632936	2.098538	-0.398327
H	-3.691737	1.520272	1.811178
H	-2.209472	-0.450639	2.044701
H	-0.131675	0.303051	0.168203
H	2.291585	-0.439079	2.298438
H	4.657462	0.285568	2.252547
H	5.636907	1.165933	0.164003
H	4.264275	1.317939	-1.883034
H	1.910459	0.580605	-1.851819

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	1.015479
N1	C2	1.434796
N1	Se8	1.748363
C2	C3	1.390103
C2	C7	1.390057
C3	H18	1.082188
C3	C4	1.385769
C4	C5	1.388241
C4	H19	1.081126
C5	C6	1.387598
C5	H20	1.081356
C6	H21	1.081175
C6	C7	1.386703
C7	H22	1.082240
Se8	F9	1.735615
Se8	N10	1.738169
N10	C11	1.440687
N10	H23	1.020515
C11	C12	1.387507
C11	C16	1.389221
C12	C13	1.385906
C12	H24	1.082117
C13	C14	1.387343
C13	H25	1.081100
C14	H26	1.081301
C14	C15	1.387970
C15	C16	1.385510
C15	H27	1.081124
C16	H28	1.082609

Total SCF energy

	Value	Units
Total Energy	-3072.57531756	Eh
Nuclear Repulsion	1485.43170980	Eh
Electronic Energy	-4558.00702736	Eh
One Electron Energy	-7188.48147049	Eh
Two Electron Energy	2630.47444312	Eh
Potential Energy	-6138.38195629	Eh
Kinetic Energy	3065.80663873	Eh
Virial Ratio	2.00220780

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22781	2.79584	-0.43198
y	25.15259	-25.40368	-0.25109
z	4.63664	-4.26563	0.37102
μ [Debye]			1.58185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3072.57531756	Eh
Dispersion correction	-0.01978857	Eh
Final Single Point Energy	-3072.54487519	Eh
Nuclear Repulsion	1485.4317098	Eh

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