Se_41_P_1_41_F_P_1_41_F_sp_orca

Title:	Se_41_P_1_41_F_P_1_41_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488187
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2P2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

49
Se_41_P_1_41_F_P_1_41_F_sp_orca
F	0.470371	-1.185858	1.454685
Se	-0.051474	0.461021	0.815960
F	-0.601213	2.036393	-0.012443
P	-1.452430	-0.899491	-0.457934
C	-2.537150	-1.415291	0.915301
C	-3.201688	-0.520774	1.755772
C	-4.014762	-0.990489	2.772628
C	-4.175189	-2.357881	2.960055
C	-3.515395	-3.252704	2.133850
C	-2.692747	-2.782116	1.119534
C	-2.495105	0.255347	-1.406441
C	-1.884846	0.986408	-2.428587
C	-2.641632	1.769734	-3.281134
C	-4.022210	1.819788	-3.144221
C	-4.639577	1.080922	-2.148499
C	-3.882427	0.304620	-1.282756
P	1.587391	0.539584	-0.852739
C	2.784318	1.709439	-0.108127
C	4.153744	1.447379	-0.152978
C	5.068216	2.400348	0.271374
C	4.631492	3.626392	0.745896
C	3.272043	3.900676	0.778580
C	2.353841	2.959401	0.344030
C	2.380374	-1.081824	-0.678676
C	2.222055	-1.945080	-1.760279
C	2.782466	-3.214523	-1.738936
C	3.502009	-3.628293	-0.630560
C	3.657367	-2.777675	0.457923
C	3.093950	-1.515269	0.439952
H	-3.092951	0.547483	1.607909
H	-4.524222	-0.290015	3.421134
H	-4.812640	-2.723022	3.754524
H	-3.632716	-4.317866	2.282045
H	-2.165078	-3.482208	0.484093
H	-0.811571	0.942244	-2.564404
H	-2.152167	2.340112	-4.059341
H	-4.613830	2.426061	-3.817611
H	-5.716102	1.104319	-2.041244
H	-4.386921	-0.270450	-0.518743
H	4.519167	0.499730	-0.525290
H	6.126374	2.178068	0.229376
H	5.345420	4.367406	1.080132
H	2.919780	4.858969	1.136986
H	1.301183	3.204952	0.354336
H	1.655881	-1.622368	-2.625530
H	2.655283	-3.875780	-2.585624
H	3.942295	-4.616706	-0.609387
H	4.209238	-3.107698	1.327976
H	3.211789	-0.863111	1.294509

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	1.841875
Se2	P17	2.340215
Se2	F3	1.862864
Se2	P4	2.331625
P4	C11	1.822220
P4	C5	1.824402
C5	C6	1.395766
C5	C10	1.390731
C6	C7	1.384095
C6	H30	1.083910
C7	C8	1.389470
C7	H31	1.082023
C8	C9	1.385154
C8	H32	1.082059
C9	H33	1.081802
C9	C10	1.388179
C10	H34	1.082751
C11	C12	1.397014
C11	C16	1.393696
C12	C13	1.383171
C12	H35	1.082735
C13	H36	1.081903
C13	C14	1.388253
C14	H37	1.082144
C14	C15	1.385109
C15	C16	1.387599
C15	H38	1.082108
C16	H39	1.081173
P17	C18	1.831841
P17	C24	1.813307
C18	C23	1.397198
C18	C19	1.394996
C19	H40	1.081753
C19	C20	1.387258
C20	H41	1.082068
C20	C21	1.385310
C21	C22	1.387228
C21	H42	1.081900
C22	C23	1.384893
C22	H43	1.082067
C23	H44	1.080967
C24	C25	1.392889
C24	C29	1.395849
C25	H45	1.083215
C25	C26	1.387805
C26	H46	1.081812
C26	C27	1.384718
C27	H47	1.082248
C27	C28	1.390138
C28	H48	1.081882
C28	C29	1.382545
C29	H49	1.081417

Total SCF energy

	Value	Units
Total Energy	-4206.17267356	Eh
Nuclear Repulsion	3815.94056392	Eh
Electronic Energy	-8022.11323748	Eh
One Electron Energy	-13421.50683440	Eh
Two Electron Energy	5399.39359692	Eh
Potential Energy	-8407.55440797	Eh
Kinetic Energy	4201.38173440	Eh
Virial Ratio	2.00114032
MP2 Energy	-4208.87266928	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50973	-0.49172	0.01801
y	-7.74211	7.25425	-0.48787
z	-10.78665	10.73785	-0.04880
μ [Debye]			1.24709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4206.17267356	Eh
Dispersion correction	-0.06071679	Eh
Final Single Point Energy	-4208.93338607	Eh
Nuclear Repulsion	3815.94056392	Eh
MP2 Energy	-4208.87266928	Eh

Report data

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