Se_40_P_1_40_F_1_P_1_40_F_1_sp_orca

Title:	Se_40_P_1_40_F_1_P_1_40_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488172
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FP2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
Se_40_P_1_40_F_1_P_1_40_F_1_sp_orca
F	1.225856	1.316398	1.303373
Se	0.206575	-0.077486	1.245920
P	-0.723838	0.138223	-0.902782
C	-1.720017	-1.340658	-0.540492
C	-2.615103	-1.449774	0.531891
C	-3.283678	-2.641073	0.758163
C	-3.070106	-3.728657	-0.078276
C	-2.185282	-3.629552	-1.142583
C	-1.505673	-2.444288	-1.369176
C	-1.779643	1.571296	-0.586599
C	-1.136520	2.805061	-0.447174
C	-1.880905	3.959337	-0.281702
C	-3.267654	3.898661	-0.291222
C	-3.910393	2.682861	-0.472522
C	-3.173660	1.518359	-0.616719
P	1.744705	-1.705187	0.543760
C	3.000795	-0.607313	-0.133514
C	3.968262	0.006890	0.665270
C	4.944128	0.794311	0.082202
C	4.951297	0.985598	-1.293533
C	3.989447	0.382947	-2.092019
C	3.017800	-0.418497	-1.517457
H	-2.813972	-0.603384	1.179149
H	-3.974646	-2.720163	1.586196
H	-3.597211	-4.656222	0.099531
H	-2.023622	-4.475634	-1.796072
H	-0.811105	-2.374972	-2.197266
H	-0.055716	2.872977	-0.475585
H	-1.378725	4.908900	-0.158386
H	-3.848137	4.803264	-0.171141
H	-4.990425	2.638544	-0.502183
H	-3.690235	0.580165	-0.768131
H	2.264549	-1.865178	1.849189
H	3.967511	-0.136214	1.738054
H	5.698318	1.261937	0.699992
H	5.716035	1.602542	-1.745730
H	4.004590	0.527214	-3.163404
H	2.281414	-0.903015	-2.146387

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.727758
Se2	P3	2.351408
Se2	P16	2.346973
P3	C10	1.807870
P3	C4	1.819537
C4	C9	1.396660
C4	C5	1.401103
C5	H23	1.083913
C5	C6	1.384697
C6	C7	1.388554
C6	H24	1.081356
C7	H25	1.081588
C7	C8	1.387618
C8	H26	1.081220
C8	C9	1.384942
C9	H27	1.083034
C10	C11	1.398293
C10	C15	1.395347
C11	H28	1.083308
C11	C12	1.383417
C12	H29	1.081231
C12	C13	1.388108
C13	C14	1.387138
C13	H30	1.081520
C14	C15	1.385508
C14	H31	1.081348
C15	H32	1.081658
P16	H33	1.414206
P16	C17	1.800497
C17	C22	1.396868
C17	C18	1.396887
C18	H34	1.082287
C18	C19	1.382865
C19	H35	1.081268
C19	C20	1.388988
C20	H36	1.081631
C20	C21	1.387776
C21	H37	1.081161
C21	C22	1.384389
C22	H38	1.082855

Total SCF energy

	Value	Units
Total Energy	-3875.89952733	Eh
Nuclear Repulsion	2604.19416029	Eh
Electronic Energy	-6480.09368762	Eh
One Electron Energy	-10525.49671854	Eh
Two Electron Energy	4045.40303092	Eh
Potential Energy	-7747.67337335	Eh
Kinetic Energy	3871.77384603	Eh
Virial Ratio	2.00106558
MP2 Energy	-3877.94747829	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22340	7.03047	-0.19294
y	2.34796	-2.95836	-0.61040
z	-19.30701	19.32828	0.02127
μ [Debye]			1.62808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3875.89952733	Eh
Dispersion correction	-0.04706825	Eh
Final Single Point Energy	-3877.99454654	Eh
Nuclear Repulsion	2604.19416029	Eh
MP2 Energy	-3877.94747829	Eh

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