S_13_P_1_13_F_P_1_13_F_opt_orca

Title:	S_13_P_1_13_F_P_1_13_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487322
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6F2N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

12
S_13_P_1_13_F_P_1_13_F_opt_orca
N	-1.538757	-0.731176	0.153125
S	-0.914835	0.823623	0.343358
F	-0.235249	0.280509	1.807100
F	-1.554408	1.169554	-1.230893
N	0.615877	0.855634	-0.337660
C	1.587528	-0.182873	-0.037028
H	-2.330373	-0.737726	-0.472003
H	-1.726315	-1.174393	1.039658
H	0.503111	1.013871	-1.327857
H	2.392768	-0.067296	-0.760304
H	2.011590	-0.054021	0.953590
H	1.189063	-1.195605	-0.130986

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	H8	1.008742
N1	H7	1.008704
N1	S2	1.686080
S2	F3	1.702748
S2	F4	1.734067
S2	N5	1.675676
N5	H9	1.009081
N5	C6	1.453610
C6	H10	1.088530
C6	H12	1.092350
C6	H11	1.085244

Total SCF energy

	Value	Units
Total Energy	-747.90807770	Eh
Nuclear Repulsion	373.96995726	Eh
Electronic Energy	-1121.87803496	Eh
One Electron Energy	-1776.64940071	Eh
Two Electron Energy	654.77136575	Eh
Potential Energy	-1492.91922790	Eh
Kinetic Energy	745.01115020	Eh
Virial Ratio	2.00388844

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37745	-5.46015	-0.08269
y	-5.10398	4.33191	-0.77207
z	-1.78927	1.57081	-0.21845
μ [Debye]			2.05029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-747.9080777	Eh
Dispersion correction	-0.00532349	Eh
Final Single Point Energy	-747.87769459	Eh
Nuclear Repulsion	373.96995726	Eh

Report data

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