C_40_P_1_40_F_1_P_1_40_F_1_opt_orca

Title:	C_40_P_1_40_F_1_P_1_40_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487187
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16FP2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
C_40_P_1_40_F_1_P_1_40_F_1_opt_orca
F	0.528330	2.305753	-2.474709
C	0.681963	1.212180	-1.763251
P	-0.135001	1.140954	-0.260305
C	-1.545897	2.234581	-0.159920
C	-2.818493	1.704398	0.049665
C	-3.899200	2.562996	0.155461
C	-3.712386	3.935030	0.059376
C	-2.441313	4.459089	-0.132382
C	-1.349905	3.613875	-0.231337
C	-0.450490	-0.554067	0.206787
C	-0.067850	-0.986216	1.474460
C	-0.336758	-2.289143	1.858580
C	-0.982050	-3.152176	0.984797
C	-1.365924	-2.719440	-0.277922
C	-1.104698	-1.419227	-0.673329
P	1.813868	0.005577	-2.472453
C	2.471585	-0.848002	-1.015585
C	2.260849	-2.220830	-0.923752
C	2.744805	-2.921601	0.169829
C	3.444724	-2.255790	1.164129
C	3.667812	-0.887465	1.068960
C	3.184805	-0.181423	-0.019223
H	-2.969195	0.635906	0.130838
H	-4.889459	2.158581	0.313116
H	-4.560636	4.600319	0.145702
H	-2.297523	5.528924	-0.192282
H	-0.358398	4.031612	-0.347778
H	0.445057	-0.317978	2.153498
H	-0.040348	-2.630341	2.840645
H	-1.192202	-4.168361	1.290294
H	-1.874665	-3.393757	-0.953178
H	-1.411558	-1.082033	-1.655529
H	2.830825	0.924617	-2.810545
H	1.719028	-2.743246	-1.701726
H	2.580948	-3.988040	0.239813
H	3.830407	-2.805107	2.012578
H	4.229150	-0.373601	1.837556
H	3.369692	0.883352	-0.090980

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	1.313650
C2	P3	1.712119
C2	P16	1.800019
P3	C10	1.786282
P3	C4	1.787939
C4	C5	1.394461
C4	C9	1.394979
C5	C6	1.384309
C5	H23	1.082116
C6	C7	1.388023
C6	H24	1.081212
C7	C8	1.388177
C7	H25	1.081476
C8	C9	1.383962
C8	H26	1.081115
C9	H27	1.082196
C10	C15	1.396816
C10	C11	1.392897
C11	H28	1.081993
C11	C12	1.384730
C12	C13	1.387344
C12	H29	1.081077
C13	H30	1.081723
C13	C14	1.388913
C14	C15	1.383886
C14	H31	1.081430
C15	H32	1.082857
P16	C17	1.812085
P16	H33	1.411787
C17	C22	1.394901
C17	C18	1.391941
C18	H34	1.082466
C18	C19	1.386078
C19	H35	1.081221
C19	C20	1.386298
C20	C21	1.389654
C20	H36	1.081835
C21	C22	1.384172
C21	H37	1.081617
C22	H38	1.083087

Total SCF energy

	Value	Units
Total Energy	-1513.31260766	Eh
Nuclear Repulsion	2011.80267042	Eh
Electronic Energy	-3525.11527807	Eh
One Electron Energy	-6051.66405770	Eh
Two Electron Energy	2526.54877963	Eh
Potential Energy	-3019.23529966	Eh
Kinetic Energy	1505.92269200	Eh
Virial Ratio	2.00490723

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.13008	3.90271	-0.22737
y	-8.30093	8.15475	-0.14618
z	11.69697	-11.20907	0.48790
μ [Debye]			1.41775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.31260766	Eh
Dispersion correction	-0.03361115	Eh
Final Single Point Energy	-1513.29707663	Eh
Nuclear Repulsion	2011.80267042	Eh

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