Se_18_P_1_18_F_P_1_18_F_hess_orca

Title:	Se_18_P_1_18_F_P_1_18_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487873
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28F2N2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

45
Se_18_P_1_18_F_P_1_18_F_hess_orca
N	1.784689	0.385083	-0.234446
C	3.096147	0.441686	0.464392
C	3.975704	1.268515	-0.478026
C	2.990696	1.182435	1.794646
C	3.749652	-0.928102	0.667102
Se	0.639842	-1.021200	-0.035937
F	0.787954	-0.808091	1.760875
F	0.619155	-0.982231	-1.909507
N	-1.084595	-0.445288	0.033350
C	-2.047755	-1.495222	-0.456684
C	-1.412237	-2.901906	-0.505671
C	-3.200023	-1.647929	0.553727
C	-2.584041	-1.223741	-1.866686
C	-1.392705	1.022796	0.028438
C	-2.879900	1.311850	0.282961
C	-1.016590	1.705263	-1.295031
C	-0.677368	1.719812	1.195706
H	1.919907	0.446921	-1.236806
H	4.949527	1.449145	-0.023237
H	4.146922	0.754510	-1.427007
H	3.521900	2.238202	-0.688716
H	3.983472	1.292921	2.234622
H	2.363725	0.656306	2.507544
H	2.580324	2.182363	1.649480
H	3.212931	-1.535899	1.394879
H	3.814878	-1.481730	-0.272083
H	4.766471	-0.804943	1.043120
H	-0.644996	-3.019846	-1.269116
H	-2.205645	-3.600905	-0.769976
H	-1.026033	-3.228789	0.462021
H	-3.934374	-0.852840	0.508626
H	-2.806158	-1.696959	1.568803
H	-3.738515	-2.575895	0.356926
H	-1.768175	-1.167003	-2.584162
H	-3.161413	-0.304826	-1.934998
H	-3.247677	-2.036014	-2.168259
H	-3.205233	0.952379	1.257255
H	-3.552290	0.930553	-0.480691
H	-2.998413	2.395387	0.285716
H	-1.331715	2.749828	-1.268736
H	-1.500943	1.233434	-2.147037
H	0.054834	1.701497	-1.470314
H	-0.912244	1.230907	2.139617
H	0.398468	1.755999	1.079718
H	-1.028060	2.751567	1.253401

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	1.824202
N1	H18	1.013328
N1	C2	1.487111
C2	C5	1.531169
C2	C3	1.531476
C2	C4	1.526239
C3	H19	1.089858
C3	H20	1.092740
C3	H21	1.091156
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	1.500076
N9	C10	1.506709
C10	C12	1.540121
C10	C11	1.544358
C10	C13	1.532779
C11	H29	1.089933
C11	H30	1.091986
C11	H28	1.088769
C12	H32	1.089914
C12	H31	1.083269
C12	H33	1.090791
C13	H36	1.091397
C13	H34	1.087947
C13	H35	1.087396
C14	C15	1.536256
C14	C16	1.535837
C14	C17	1.536246
C15	H39	1.090002
C15	H37	1.088260
C15	H38	1.086582
C16	H41	1.087720
C16	H40	1.091380
C16	H42	1.085674
C17	H43	1.088652
C17	H44	1.082675
C17	H45	1.091252

Total SCF energy

	Value	Units
Total Energy	-3182.14773682	Eh
Nuclear Repulsion	2144.00638984	Eh
Electronic Energy	-5326.15412665	Eh
One Electron Energy	-8679.53583945	Eh
Two Electron Energy	3353.38171279	Eh
Potential Energy	-6356.40399021	Eh
Kinetic Energy	3174.25625339	Eh
Virial Ratio	2.00248609

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21760	12.26977	0.05218
y	19.22457	-19.05384	0.17073
z	0.67862	-0.82751	-0.14890
μ [Debye]			0.59088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3182.14773682	Eh
Dispersion correction	-0.0332768	Eh
Final Single Point Energy	-3182.08727013	Eh
Nuclear Repulsion	2144.00638984	Eh
Zero point vibrational energy	0.40949493	Eh


Total enthalpy	-3181.6554954	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03110466	Eh
Rotational entropy	0.01572294	Eh
Translational entropy	0.02050669	Eh
Final entropy	0.0673343	Eh
Final Gibbs free energy	-3181.72282969	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License