S_14_P_1_14_F_P_1_14_F_opt_orca

Title:	S_14_P_1_14_F_P_1_14_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487334
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8F2N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
S_14_P_1_14_F_P_1_14_F_opt_orca
C	-2.077628	-0.699739	0.153346
N	-1.090756	0.210612	-0.406330
S	-0.061891	1.086084	0.617568
F	-0.155406	2.370293	-0.558462
F	0.072771	-0.285322	1.606281
N	1.514722	0.843929	0.102288
C	2.037571	-0.496387	-0.098615
H	-1.621254	-1.631251	0.471555
H	-2.653989	-0.289876	0.987302
H	-2.775750	-0.930403	-0.649412
H	-1.485000	0.866108	-1.063908
H	1.680880	1.460014	-0.678807
H	1.377070	-1.141954	-0.681792
H	2.267554	-0.979432	0.846018
H	2.971105	-0.382676	-0.646934

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	1.088577
C1	N2	1.454611
N2	S3	1.695105
N2	H11	1.008718
S3	N6	1.676264
S3	F5	1.696008
S3	F4	1.743842
N6	H12	1.008602
N6	C7	1.452646
C7	H15	1.088609
C7	H14	1.085613
C7	H13	1.092297

Total SCF energy

	Value	Units
Total Energy	-787.12971312	Eh
Nuclear Repulsion	465.05194729	Eh
Electronic Energy	-1252.18166041	Eh
One Electron Energy	-2010.49896885	Eh
Two Electron Energy	758.31730844	Eh
Potential Energy	-1571.01888609	Eh
Kinetic Energy	783.88917296	Eh
Virial Ratio	2.00413393

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21584	-0.04689	-0.26273
y	-7.90697	7.35973	-0.54725
z	-3.81999	3.15246	-0.66753
μ [Debye]			2.29339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-787.12971312	Eh
Dispersion correction	-0.00713348	Eh
Final Single Point Energy	-787.09479598	Eh
Nuclear Repulsion	465.05194729	Eh

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