Se_39_P_1_39_F_P_1_39_F_sp_orca

Title:	Se_39_P_1_39_F_P_1_39_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488151
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2P2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

33
Se_39_P_1_39_F_P_1_39_F_sp_orca
C	2.071054	1.717724	-2.031197
C	2.593509	0.540383	-1.217603
P	1.339396	-0.807916	-1.057465
C	2.343944	-2.179524	-0.316526
C	3.287154	-1.856827	0.831666
Se	0.135112	-0.201261	0.835655
F	0.869309	1.505012	0.922319
F	-0.622125	-1.876479	0.563183
P	-1.523493	0.927190	-0.336416
C	-2.273140	1.821537	1.109216
C	-3.333886	2.806147	0.624102
C	-2.802557	-0.374981	-0.628850
C	-2.545161	-1.187484	-1.890525
H	2.861457	2.452148	-2.188450
H	1.711605	1.400123	-3.010027
H	1.251698	2.216190	-1.518750
H	2.970801	0.872917	-0.251657
H	3.433816	0.069120	-1.739981
H	1.633092	-2.957210	-0.035505
H	2.906558	-2.586367	-1.163501
H	4.039281	-1.120297	0.551481
H	2.753494	-1.470773	1.700513
H	3.816696	-2.754827	1.152273
H	-2.699783	1.122586	1.832134
H	-1.467521	2.362494	1.606046
H	-2.920731	3.517032	-0.091518
H	-3.735099	3.375458	1.462461
H	-4.174649	2.302867	0.145864
H	-3.737336	0.185855	-0.735842
H	-2.924591	-1.022101	0.239440
H	-1.647228	-1.792691	-1.793832
H	-3.380309	-1.860537	-2.086840
H	-2.423798	-0.544905	-2.762786

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H16	1.087389
C1	H14	1.090341
C1	H15	1.090038
C1	C2	1.523491
C2	H18	1.095940
C2	H17	1.089027
C2	P3	1.848338
P3	Se6	2.324271
P3	C4	1.854566
C4	H20	1.095181
C4	H19	1.090449
C4	C5	1.520567
C5	H21	1.089346
C5	H23	1.090691
C5	H22	1.090287
Se6	F7	1.859549
Se6	P9	2.323386
Se6	F8	1.858495
P9	C10	1.857869
P9	C12	1.848559
C10	H24	1.092322
C10	H25	1.090182
C10	C11	1.526425
C11	H26	1.090031
C11	H28	1.090360
C11	H27	1.089923
C12	H29	1.095352
C12	H30	1.089763
C12	C13	1.522576
C13	H33	1.090172
C13	H32	1.090418
C13	H31	1.087156

Total SCF energy

	Value	Units
Total Energy	-3598.20444224	Eh
Nuclear Repulsion	1716.14529177	Eh
Electronic Energy	-5314.34973401	Eh
One Electron Energy	-8413.52121539	Eh
Two Electron Energy	3099.17148137	Eh
Potential Energy	-7193.11508078	Eh
Kinetic Energy	3594.91063854	Eh
Virial Ratio	2.00091624
MP2 Energy	-3599.6707573	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.07991	3.05660	-0.02331
y	5.84222	-5.80183	0.04040
z	-16.87892	16.60400	-0.27492
μ [Debye]			0.70878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3598.20444224	Eh
Dispersion correction	-0.03179096	Eh
Final Single Point Energy	-3599.70254826	Eh
Nuclear Repulsion	1716.14529177	Eh
MP2 Energy	-3599.6707573	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License