Se_39_P_1_39_F_1_P_1_39_F_1_sp_orca

Title:	Se_39_P_1_39_F_1_P_1_39_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488148
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FP2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
Se_39_P_1_39_F_1_P_1_39_F_1_sp_orca
C	-3.033204	-1.569676	2.075111
C	-1.886885	-1.398110	1.075066
P	-1.439118	0.399608	1.026796
C	-2.887962	1.175651	0.181229
C	-3.562892	0.437871	-0.963552
Se	-0.001723	0.355381	-0.812490
F	0.629692	1.948255	-0.533023
P	1.552790	-1.145242	-0.077889
C	2.743463	-1.060347	-1.487433
C	3.456936	0.254728	-1.763854
C	2.412792	-0.261795	1.302710
C	1.749655	-0.461814	2.658463
H	-3.950104	-1.083078	1.743859
H	-3.255230	-2.629251	2.191383
H	-2.779131	-1.180102	3.060993
H	-2.169120	-1.799840	0.100870
H	-1.010724	-1.952093	1.415718
H	-2.578574	2.181834	-0.113289
H	-3.598168	1.339432	1.000055
H	-2.897122	0.279258	-1.812568
H	-4.407124	1.020906	-1.329255
H	-3.954483	-0.531091	-0.657270
H	2.219135	-1.427033	-2.372951
H	3.468658	-1.845744	-1.246246
H	4.172886	0.118295	-2.573067
H	2.771040	1.043449	-2.071138
H	4.013814	0.612251	-0.899528
H	2.559751	0.794276	1.074864
H	3.409523	-0.715723	1.300566
H	0.786131	0.041952	2.721101
H	2.380461	-0.039868	3.439513
H	1.603880	-1.516772	2.887753

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	H13	1.089592
C1	H15	1.090085
C1	H14	1.088813
C1	C2	1.530873
C2	H17	1.091146
C2	H16	1.090918
C2	P3	1.853272
P3	C4	1.848344
P3	Se6	2.334745
C4	H18	1.093099
C4	H19	1.096217
C4	C5	1.519991
C5	H20	1.090521
C5	H21	1.089218
C5	H22	1.089054
Se6	F7	1.736097
Se6	P8	2.282108
P8	C11	1.850982
P8	C9	1.847085
C9	H24	1.095868
C9	H23	1.092484
C9	C10	1.521471
C10	H27	1.088575
C10	H25	1.089047
C10	H26	1.089476
C11	H28	1.090320
C11	C12	1.522440
C11	H29	1.095230
C12	H32	1.089385
C12	H31	1.089033
C12	H30	1.089074

Total SCF energy

	Value	Units
Total Energy	-3498.28456118	Eh
Nuclear Repulsion	1499.06089856	Eh
Electronic Energy	-4997.34545974	Eh
One Electron Energy	-7816.79083276	Eh
Two Electron Energy	2819.44537302	Eh
Potential Energy	-6993.37473687	Eh
Kinetic Energy	3495.09017570	Eh
Virial Ratio	2.00091396
MP2 Energy	-3499.59579047	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.68303	3.58550	-0.09753
y	-11.63311	10.75139	-0.88172
z	15.37972	-15.23864	0.14108
μ [Debye]			2.28317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3498.28456118	Eh
Dispersion correction	-0.03096356	Eh
Final Single Point Energy	-3499.62675403	Eh
Nuclear Repulsion	1499.06089856	Eh
MP2 Energy	-3499.59579047	Eh

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