S_14_P_1_14_F_P_1_14_F_sp_orca

Title:	S_14_P_1_14_F_P_1_14_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487335
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8F2N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

15
S_14_P_1_14_F_P_1_14_F_sp_orca
C	-2.090393	-1.251269	-0.113100
N	-1.103521	-0.340918	-0.672776
S	-0.074656	0.534554	0.351121
F	-0.168171	1.818763	-0.824908
F	0.060006	-0.836852	1.339834
N	1.501957	0.292399	-0.164159
C	2.024806	-1.047917	-0.365061
H	-1.634019	-2.182781	0.205108
H	-2.666754	-0.841406	0.720855
H	-2.788515	-1.481933	-0.915859
H	-1.497765	0.314578	-1.330355
H	1.668115	0.908484	-0.945254
H	1.364305	-1.693484	-0.948238
H	2.254789	-1.530962	0.579571
H	2.958340	-0.934207	-0.913381

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H9	1.093463
C1	H8	1.085011
C1	H10	1.088578
C1	N2	1.454611
N2	S3	1.695105
N2	H11	1.008719
S3	N6	1.676264
S3	F5	1.696008
S3	F4	1.743841
N6	H12	1.008602
N6	C7	1.452646
C7	H15	1.088609
C7	H14	1.085612
C7	H13	1.092297

Total SCF energy

	Value	Units
Total Energy	-787.20067191	Eh
Nuclear Repulsion	464.99280797	Eh
Electronic Energy	-1252.19347988	Eh
One Electron Energy	-2010.41853932	Eh
Two Electron Energy	758.22505944	Eh
Potential Energy	-1573.15675978	Eh
Kinetic Energy	785.95608787	Eh
Virial Ratio	2.00158353
MP2 Energy	-787.99261935	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21584	-0.00958	-0.22542
y	-7.90697	7.25960	-0.64737
z	-3.81999	3.16713	-0.65286
μ [Debye]			2.40617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-787.20067191	Eh
Dispersion correction	-0.00827091	Eh
Final Single Point Energy	-788.00089026	Eh
Nuclear Repulsion	464.99280797	Eh
MP2 Energy	-787.99261935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License