C_40_P_1_40_F_1_P_1_40_F_1_sp_orca

Title:	C_40_P_1_40_F_1_P_1_40_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487188
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16FP2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
C_40_P_1_40_F_1_P_1_40_F_1_sp_orca
F	0.399190	2.096729	-2.153578
C	0.552822	1.003155	-1.442120
P	-0.264142	0.931930	0.060826
C	-1.675037	2.025557	0.161211
C	-2.947633	1.495373	0.370796
C	-4.028340	2.353972	0.476592
C	-3.841526	3.726005	0.380507
C	-2.570454	4.250064	0.188749
C	-1.479046	3.404850	0.089794
C	-0.579630	-0.763091	0.527918
C	-0.196990	-1.195241	1.795591
C	-0.465898	-2.498167	2.179712
C	-1.111191	-3.361201	1.305928
C	-1.495064	-2.928464	0.043209
C	-1.233838	-1.628251	-0.352198
P	1.684728	-0.203447	-2.151322
C	2.342444	-1.057027	-0.694454
C	2.131708	-2.429855	-0.602621
C	2.615664	-3.130626	0.490960
C	3.315583	-2.464814	1.485260
C	3.538672	-1.096489	1.390091
C	3.055664	-0.390447	0.301908
H	-3.098336	0.426881	0.451969
H	-5.018600	1.949557	0.634247
H	-4.689776	4.391295	0.466833
H	-2.426663	5.319899	0.128849
H	-0.487539	3.822588	-0.026647
H	0.315917	-0.527002	2.474629
H	-0.169488	-2.839366	3.161776
H	-1.321343	-4.377386	1.611425
H	-2.003806	-3.602782	-0.632047
H	-1.540699	-1.291057	-1.334398
H	2.701685	0.715592	-2.489414
H	1.589888	-2.952270	-1.380595
H	2.451808	-4.197064	0.560944
H	3.701267	-3.014132	2.333710
H	4.100009	-0.582625	2.158687
H	3.240551	0.674327	0.230151

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	C2	1.313651
C2	P3	1.712119
C2	P16	1.800019
P3	C10	1.786282
P3	C4	1.787938
C4	C5	1.394461
C4	C9	1.394977
C5	C6	1.384309
C5	H23	1.082116
C6	C7	1.388022
C6	H24	1.081213
C7	C8	1.388176
C7	H25	1.081476
C8	C9	1.383962
C8	H26	1.081116
C9	H27	1.082197
C10	C15	1.396816
C10	C11	1.392897
C11	H28	1.081993
C11	C12	1.384730
C12	C13	1.387346
C12	H29	1.081076
C13	H30	1.081723
C13	C14	1.388913
C14	C15	1.383886
C14	H31	1.081431
C15	H32	1.082857
P16	C17	1.812085
P16	H33	1.411786
C17	C22	1.394901
C17	C18	1.391941
C18	H34	1.082465
C18	C19	1.386078
C19	H35	1.081220
C19	C20	1.386299
C20	C21	1.389654
C20	H36	1.081836
C21	C22	1.384173
C21	H37	1.081617
C22	H38	1.083086

Total SCF energy

	Value	Units
Total Energy	-1513.04590935	Eh
Nuclear Repulsion	2011.68474478	Eh
Electronic Energy	-3524.73065413	Eh
One Electron Energy	-6052.06768581	Eh
Two Electron Energy	2527.33703168	Eh
Potential Energy	-3023.49254409	Eh
Kinetic Energy	1510.44663473	Eh
Virial Ratio	2.00172086
MP2 Energy	-1514.90598358	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.13008	3.87581	-0.25426
y	-8.30093	8.14012	-0.16081
z	11.69697	-11.19419	0.50278
μ [Debye]			1.48928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.04590935	Eh
Dispersion correction	-0.0434399	Eh
Final Single Point Energy	-1514.94942348	Eh
Nuclear Repulsion	2011.68474478	Eh
MP2 Energy	-1514.90598358	Eh

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