Se_40_P_1_40_F_P_1_40_F_sp_orca

Title:	Se_40_P_1_40_F_P_1_40_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488175
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2P2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

39
Se_40_P_1_40_F_P_1_40_F_sp_orca
F	1.401457	1.102697	0.862260
Se	0.491586	0.386773	-0.603948
F	-0.418220	-0.554783	-1.889073
P	-1.120718	0.000386	1.053815
C	-2.060984	1.562776	0.863397
C	-3.454309	1.577455	0.823669
C	-4.146193	2.780066	0.803239
C	-3.459767	3.983180	0.822990
C	-2.073746	3.977737	0.886778
C	-1.378193	2.780893	0.921338
C	-2.171455	-1.256459	0.271303
C	-2.953731	-1.074768	-0.870980
C	-3.704478	-2.121804	-1.372859
C	-3.671726	-3.366793	-0.755477
C	-2.888268	-3.563328	0.369403
C	-2.141220	-2.510751	0.879435
P	1.700002	-1.541580	-0.194135
C	3.383374	-0.854702	-0.142804
C	4.167934	-0.715447	-1.286721
C	5.463141	-0.231496	-1.194955
C	5.982296	0.127042	0.040653
C	5.207515	-0.006649	1.183824
C	3.915446	-0.497569	1.094830
H	-4.013229	0.651189	0.811965
H	-5.227672	2.771380	0.767676
H	-4.000510	4.919947	0.797475
H	-1.527226	4.911104	0.916381
H	-0.299028	2.802457	1.001579
H	-2.979397	-0.115135	-1.367733
H	-4.307680	-1.973513	-2.258659
H	-4.257806	-4.183550	-1.156356
H	-2.856704	-4.531027	0.851846
H	-1.528124	-2.662924	1.759543
H	1.711488	-1.945403	-1.546656
H	3.765871	-0.983362	-2.255991
H	6.064216	-0.128923	-2.088692
H	6.992529	0.507939	0.112606
H	5.610594	0.274252	2.147617
H	3.318964	-0.603564	1.991100

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.868202
Se2	P4	2.344568
Se2	P17	2.312306
Se2	F3	1.834617
P4	C5	1.833418
P4	C11	1.815498
C5	C6	1.393969
C5	C10	1.397630
C6	H24	1.081895
C6	C7	1.387586
C7	H25	1.082098
C7	C8	1.385299
C8	C9	1.387499
C8	H26	1.081936
C9	H27	1.082005
C9	C10	1.384711
C10	H28	1.082359
C11	C12	1.396344
C11	C16	1.394269
C12	H29	1.080887
C12	C13	1.382674
C13	C14	1.390047
C13	H30	1.081889
C14	H31	1.082260
C14	C15	1.384842
C15	C16	1.387851
C15	H32	1.081753
C16	H33	1.083344
P17	C18	1.818840
P17	H34	1.411566
C18	C23	1.393694
C18	C19	1.394085
C19	C20	1.385709
C19	H35	1.083013
C20	H36	1.081933
C20	C21	1.387371
C21	H37	1.082049
C21	C22	1.387443
C22	H38	1.081792
C22	C23	1.385050
C23	H39	1.081816

Total SCF energy

	Value	Units
Total Energy	-3975.80755499	Eh
Nuclear Repulsion	2813.27288408	Eh
Electronic Energy	-6789.08043907	Eh
One Electron Energy	-11110.08339510	Eh
Two Electron Energy	4321.00295602	Eh
Potential Energy	-7947.40210389	Eh
Kinetic Energy	3971.59454890	Eh
Virial Ratio	2.00106078
MP2 Energy	-3978.00993222	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.80096	9.59744	-0.20352
y	-3.38075	3.13080	-0.24996
z	6.85009	-6.97549	-0.12540
μ [Debye]			0.87913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3975.80755499	Eh
Dispersion correction	-0.0471349	Eh
Final Single Point Energy	-3978.05706712	Eh
Nuclear Repulsion	2813.27288408	Eh
MP2 Energy	-3978.00993222	Eh

Report data

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