Se_18_P_1_18_F_P_1_18_F_sp_orca

Title:	Se_18_P_1_18_F_P_1_18_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487875
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28F2N2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

45
Se_18_P_1_18_F_P_1_18_F_sp_orca
N	1.567542	0.724124	-0.222298
C	2.878999	0.780726	0.476540
C	3.758556	1.607555	-0.465877
C	2.773549	1.521475	1.806794
C	3.532504	-0.589062	0.679250
Se	0.422694	-0.682160	-0.023789
F	0.570806	-0.469050	1.773023
F	0.402007	-0.643190	-1.897359
N	-1.301743	-0.106247	0.045498
C	-2.264903	-1.156181	-0.444535
C	-1.629385	-2.562865	-0.493523
C	-3.417170	-1.308888	0.565875
C	-2.801189	-0.884701	-1.854537
C	-1.609852	1.361837	0.040586
C	-3.097047	1.650891	0.295110
C	-1.233738	2.044304	-1.282883
C	-0.894516	2.058853	1.207854
H	1.702760	0.785961	-1.224658
H	4.732379	1.788186	-0.011089
H	3.929774	1.093551	-1.414859
H	3.304752	2.577243	-0.676568
H	3.766325	1.631962	2.246770
H	2.146578	0.995346	2.519692
H	2.363177	2.521403	1.661628
H	2.995783	-1.196859	1.407027
H	3.597730	-1.142689	-0.259935
H	4.549324	-0.465903	1.055268
H	-0.862143	-2.680806	-1.256968
H	-2.422793	-3.261864	-0.757828
H	-1.243180	-2.889748	0.474169
H	-4.151521	-0.513799	0.520775
H	-3.023306	-1.357918	1.580951
H	-3.955662	-2.236854	0.369074
H	-1.985323	-0.827962	-2.572014
H	-3.378561	0.034215	-1.922850
H	-3.464825	-1.696973	-2.156110
H	-3.422380	1.291420	1.269403
H	-3.769438	1.269594	-0.468543
H	-3.215560	2.734428	0.297864
H	-1.548863	3.088869	-1.256587
H	-1.718091	1.572474	-2.134889
H	-0.162314	2.040538	-1.458166
H	-1.129392	1.569948	2.151766
H	0.181321	2.095040	1.091866
H	-1.245208	3.090608	1.265549

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	Se6	1.824203
N1	H18	1.013328
N1	C2	1.487111
C2	C5	1.531169
C2	C3	1.531475
C2	C4	1.526239
C3	H19	1.089858
C3	H20	1.092741
C3	H21	1.091157
C4	H23	1.085416
C4	H22	1.091508
C4	H24	1.090566
C5	H25	1.089562
C5	H27	1.091091
C5	H26	1.092166
Se6	F7	1.815458
Se6	F8	1.874089
Se6	N9	1.819384
N9	C14	1.500075
N9	C10	1.506709
C10	C12	1.540119
C10	C11	1.544358
C10	C13	1.532778
C11	H29	1.089933
C11	H30	1.091987
C11	H28	1.088769
C12	H32	1.089914
C12	H31	1.083269
C12	H33	1.090791
C13	H36	1.091396
C13	H34	1.087948
C13	H35	1.087397
C14	C15	1.536256
C14	C16	1.535836
C14	C17	1.536246
C15	H39	1.090002
C15	H37	1.088259
C15	H38	1.086583
C16	H41	1.087720
C16	H40	1.091380
C16	H42	1.085674
C17	H43	1.088653
C17	H44	1.082676
C17	H45	1.091252

Total SCF energy

	Value	Units
Total Energy	-3181.91949867	Eh
Nuclear Repulsion	2144.00638983	Eh
Electronic Energy	-5325.92588850	Eh
One Electron Energy	-8679.40369402	Eh
Two Electron Energy	3353.47780552	Eh
Potential Energy	-6360.29452627	Eh
Kinetic Energy	3178.37502760	Eh
Virial Ratio	2.00111518
MP2 Energy	-3183.82305276	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21760	12.20231	-0.01528
y	19.22457	-19.00567	0.21890
z	0.67862	-0.79146	-0.11284
μ [Debye]			0.62717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3181.91949867	Eh
Dispersion correction	-0.03621272	Eh
Final Single Point Energy	-3183.85926548	Eh
Nuclear Repulsion	2144.00638983	Eh
MP2 Energy	-3183.82305276	Eh

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