C_39_P_1_39_F_1_P_1_39_F_1_opt_orca

Title:	C_39_P_1_39_F_1_P_1_39_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487163
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20FP2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
C_39_P_1_39_F_1_P_1_39_F_1_opt_orca
C	3.996711	1.362892	-0.997482
C	2.669899	1.701316	-0.326067
P	1.375621	0.464873	-0.773305
C	1.912088	-1.183314	-0.158248
C	2.164534	-1.272414	1.340249
C	-0.078142	0.953402	0.071514
F	-0.198090	2.263150	0.197364
P	-1.412810	0.059741	0.772898
C	-2.912335	1.082910	0.460870
C	-3.258988	1.294423	-1.006758
C	-1.589481	-1.533230	-0.138635
C	-2.915197	-2.202653	0.217491
H	4.722547	2.141297	-0.768620
H	4.417383	0.422756	-0.641904
H	3.905769	1.308888	-2.081718
H	2.775913	1.744352	0.758650
H	2.315810	2.675906	-0.661941
H	1.190988	-1.924330	-0.501110
H	2.822467	-1.397896	-0.722595
H	2.928901	-0.568211	1.665781
H	2.516180	-2.271471	1.595444
H	1.263430	-1.080003	1.922264
H	-2.771644	2.028882	0.985437
H	-3.720212	0.574384	0.991123
H	-2.497296	1.873947	-1.525679
H	-4.196793	1.843655	-1.083812
H	-3.391006	0.353693	-1.540134
H	-0.769251	-2.182347	0.165446
H	-1.509290	-1.364636	-1.214000
H	-2.966429	-3.175302	-0.268265
H	-3.016331	-2.366487	1.289834
H	-3.774845	-1.628473	-0.124293

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	H14	1.089613
C1	H13	1.088637
C1	H15	1.089383
C1	C2	1.525044
C2	H16	1.090735
C2	H17	1.089961
C2	P3	1.844985
P3	C6	1.750944
P3	C4	1.839188
C4	C5	1.522222
C4	H19	1.092393
C4	H18	1.089332
C5	H21	1.089447
C5	H22	1.089840
C5	H20	1.089096
C6	F7	1.321236
C6	P8	1.752686
P8	C11	1.843817
P8	C9	1.841959
C9	H23	1.090792
C9	H24	1.091985
C9	C10	1.522773
C10	H27	1.089446
C10	H25	1.088716
C10	H26	1.089528
C11	H28	1.089310
C11	H29	1.091451
C11	C12	1.527245
C12	H31	1.089490
C12	H32	1.088804
C12	H30	1.088407

Total SCF energy

	Value	Units
Total Energy	-1135.53993608	Eh
Nuclear Repulsion	1002.59995068	Eh
Electronic Energy	-2138.13988676	Eh
One Electron Energy	-3535.84188786	Eh
Two Electron Energy	1397.70200109	Eh
Potential Energy	-2266.45348143	Eh
Kinetic Energy	1130.91354535	Eh
Virial Ratio	2.00409084

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.81593	-0.71869	0.09724
y	-9.87331	9.33849	-0.53482
z	-1.48947	1.42082	-0.06865
μ [Debye]			1.39266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1135.53993608	Eh
Dispersion correction	-0.02051442	Eh
Final Single Point Energy	-1135.52066253	Eh
Nuclear Repulsion	1002.59995068	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License