Se_22_P_1_22_F_1_P_1_22_F_1_sp_orca

Title:	Se_22_P_1_22_F_1_P_1_22_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487932
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
Se_22_P_1_22_F_1_P_1_22_F_1_sp_orca
C	-2.752705	-2.070662	-0.809731
C	-1.534967	-1.182937	-0.997926
N	-1.452079	-0.156667	0.053764
C	-2.654199	0.655466	0.336488
C	-3.120090	1.486238	-0.845182
Se	0.030449	0.513578	0.674251
F	0.308721	1.897574	-0.355388
N	1.260371	-0.586994	0.096554
C	1.671687	-0.579021	-1.326628
C	2.183527	-1.938094	-1.764227
C	2.308353	-0.898484	1.098066
C	3.505703	0.030625	1.075327
H	-2.781655	-2.503180	0.189414
H	-2.695236	-2.891106	-1.523754
H	-3.692179	-1.553447	-0.996760
H	-0.643295	-1.803798	-0.930516
H	-1.548575	-0.717986	-1.987128
H	-3.433449	-0.029105	0.670166
H	-2.452955	1.305534	1.194315
H	-3.424570	0.866655	-1.688381
H	-3.988915	2.073852	-0.552056
H	-2.349985	2.176326	-1.186111
H	2.432539	0.187975	-1.485036
H	0.821848	-0.294805	-1.946053
H	3.115059	-2.215918	-1.273642
H	1.453130	-2.726403	-1.582726
H	2.386325	-1.909513	-2.833905
H	2.607890	-1.930045	0.914177
H	1.852063	-0.912491	2.090985
H	4.058823	-0.019694	0.138224
H	3.224211	1.070704	1.246865
H	4.198000	-0.253833	1.866587

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H13	1.089128
C1	H15	1.088624
C1	H14	1.089156
C1	C2	1.518670
C2	H16	1.088619
C2	H17	1.093108
C2	N3	1.471785
N3	Se6	1.741299
N3	C4	1.478034
C4	H18	1.089591
C4	H19	1.094968
C4	C5	1.517755
C5	H21	1.089068
C5	H22	1.088814
C5	H20	1.089759
Se6	F7	1.747294
Se6	N8	1.748628
N8	C9	1.481449
N8	C11	1.482673
C9	H23	1.091912
C9	H24	1.089354
C9	C10	1.516757
C10	H25	1.088858
C10	H27	1.089107
C10	H26	1.089887
C11	H28	1.089796
C11	H29	1.092833
C11	C12	1.515720
C12	H30	1.089328
C12	H32	1.089167
C12	H31	1.091067

Total SCF energy

	Value	Units
Total Energy	-2925.28791942	Eh
Nuclear Repulsion	1265.93286278	Eh
Electronic Energy	-4191.22078221	Eh
One Electron Energy	-6554.66554380	Eh
Two Electron Energy	2363.44476159	Eh
Potential Energy	-5847.54911675	Eh
Kinetic Energy	2922.26119732	Eh
Virial Ratio	2.00103575
MP2 Energy	-2926.65489344	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40802	1.34613	-0.06189
y	-18.37896	17.52243	-0.85653
z	-15.68329	15.79816	0.11487
μ [Debye]			2.20225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2925.28791942	Eh
Dispersion correction	-0.02238674	Eh
Final Single Point Energy	-2926.67728018	Eh
Nuclear Repulsion	1265.93286278	Eh
MP2 Energy	-2926.65489344	Eh

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