Se_40_P_1_40_F_P_1_40_F_opt_orca

Title:	Se_40_P_1_40_F_P_1_40_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488174
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2P2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
Se_40_P_1_40_F_P_1_40_F_opt_orca
F	1.592843	1.110560	0.784058
Se	0.682972	0.394637	-0.682150
F	-0.226834	-0.546920	-1.967275
P	-0.929332	0.008249	0.975613
C	-1.869597	1.570639	0.785195
C	-3.262923	1.585318	0.745466
C	-3.954806	2.787929	0.725037
C	-3.268380	3.991043	0.744788
C	-1.882360	3.985600	0.808576
C	-1.186806	2.788756	0.843136
C	-1.980069	-1.248596	0.193101
C	-2.762344	-1.066905	-0.949182
C	-3.513092	-2.113941	-1.451061
C	-3.480339	-3.358930	-0.833679
C	-2.696881	-3.555465	0.291201
C	-1.949833	-2.502888	0.801233
P	1.891388	-1.533717	-0.272337
C	3.574760	-0.846839	-0.221006
C	4.359321	-0.707584	-1.364923
C	5.654528	-0.223633	-1.273157
C	6.173682	0.134905	-0.037550
C	5.398901	0.001214	1.105622
C	4.106833	-0.489706	1.016628
H	-3.821842	0.659052	0.733763
H	-5.036286	2.779243	0.689474
H	-3.809123	4.927810	0.719273
H	-1.335839	4.918967	0.838179
H	-0.107641	2.810320	0.923377
H	-2.788011	-0.107272	-1.445935
H	-4.116293	-1.965650	-2.336861
H	-4.066420	-4.175687	-1.234558
H	-2.665318	-4.523164	0.773644
H	-1.336738	-2.655061	1.681341
H	1.902874	-1.937540	-1.624858
H	3.957258	-0.975499	-2.334193
H	6.255602	-0.121060	-2.166895
H	7.183915	0.515802	0.034404
H	5.801981	0.282115	2.069415
H	3.510351	-0.595701	1.912898

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	2.312307
Se2	F3	1.834618
P4	C5	1.833418
P4	C11	1.815498
C5	C6	1.393970
C5	C10	1.397630
C6	H24	1.081895
C6	C7	1.387585
C7	H25	1.082099
C7	C8	1.385299
C8	C9	1.387498
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	1.080888
C12	C13	1.382675
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	1.083343
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	1.387370
C21	H37	1.082049
C21	C22	1.387444
C22	H38	1.081793
C22	C23	1.385049
C23	H39	1.081816

Total SCF energy

	Value	Units
Total Energy	-3975.69381962	Eh
Nuclear Repulsion	2811.86835932	Eh
Electronic Energy	-6787.56217894	Eh
One Electron Energy	-11106.75944582	Eh
Two Electron Energy	4319.19726688	Eh
Potential Energy	-7941.91134489	Eh
Kinetic Energy	3966.21752527	Eh
Virial Ratio	2.00238925

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.80096	9.64567	-0.15529
y	-3.38075	3.15956	-0.22119
z	6.85009	-7.07016	-0.22007
μ [Debye]			0.88589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3975.69381962	Eh
Dispersion correction	-0.03252732	Eh
Final Single Point Energy	-3975.66608774	Eh
Nuclear Repulsion	2811.86835932	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License