C_22_P_1_22_F_1_P_1_22_F_1_hess_orca

Title:	C_22_P_1_22_F_1_P_1_22_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486946
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20FN2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
C_22_P_1_22_F_1_P_1_22_F_1_hess_orca
C	-2.014056	1.812806	-1.064424
C	-1.295643	1.402190	0.208341
N	-1.159817	-0.050951	0.379576
C	-2.390941	-0.740730	0.830932
C	-2.569904	-0.713581	2.337811
C	-0.029611	-0.712085	0.326511
F	-0.078759	-1.905066	0.875336
N	1.141212	-0.400943	-0.173428
C	1.380016	0.649451	-1.173966
C	2.155736	1.844281	-0.649940
C	2.309781	-1.265512	0.110961
C	2.446005	-2.425665	-0.858463
H	-1.493357	1.494811	-1.966984
H	-3.027336	1.417221	-1.112532
H	-2.093512	2.898447	-1.092512
H	-1.854061	1.755654	1.076942
H	-0.317904	1.868364	0.283850
H	-3.215817	-0.224694	0.342508
H	-2.403958	-1.757898	0.445662
H	-1.793918	-1.272241	2.857311
H	-2.583247	0.302931	2.730091
H	-3.526916	-1.167225	2.591420
H	1.942383	0.171787	-1.978118
H	0.434808	0.947438	-1.618608
H	1.636121	2.373854	0.147643
H	3.137588	1.563350	-0.272148
H	2.317135	2.548288	-1.464937
H	2.267571	-1.611210	1.141698
H	3.181302	-0.615744	0.049130
H	3.370610	-2.960162	-0.645352
H	1.627637	-3.136948	-0.770239
H	2.500953	-2.090218	-1.893971

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	C2	1.518109
C1	H15	1.088907
C1	H13	1.089432
C1	H14	1.088824
C2	H17	1.085815
C2	H16	1.091437
C2	N3	1.469486
N3	C6	1.310450
N3	C4	1.481615
C4	H18	1.088702
C4	H19	1.087765
C4	C5	1.517712
C5	H21	1.089660
C5	H20	1.088180
C5	H22	1.089028
C6	N8	1.310563
C6	F7	1.314088
N8	C9	1.470181
N8	C11	1.481185
C9	C10	1.517881
C9	H23	1.091366
C9	H24	1.086242
C10	H26	1.088890
C10	H25	1.089305
C10	H27	1.088988
C11	H29	1.088839
C11	H28	1.087983
C11	C12	1.517990
C12	H30	1.089035
C12	H32	1.089872
C12	H31	1.087857

Total SCF energy

	Value	Units
Total Energy	-562.97363166	Eh
Nuclear Repulsion	816.80102190	Eh
Electronic Energy	-1379.77465356	Eh
One Electron Energy	-2370.01046119	Eh
Two Electron Energy	990.23580762	Eh
Potential Energy	-1121.63704095	Eh
Kinetic Energy	558.66340929	Eh
Virial Ratio	2.00771524

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35095	-0.33106	0.01989
y	8.36841	-7.84121	0.52721
z	-3.84037	3.59918	-0.24119
μ [Debye]			1.47450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-562.97363166	Eh
Dispersion correction	-0.01861595	Eh
Final Single Point Energy	-562.93098677	Eh
Nuclear Repulsion	816.8010219	Eh
Zero point vibrational energy	0.30022969	Eh


Total enthalpy	-562.61533563	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02051344	Eh
Rotational entropy	0.01478849	Eh
Translational entropy	0.019666	Eh
Final entropy	0.05496794	Eh
Final Gibbs free energy	-562.67030357	Eh

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