S_27_P_1_27_F_P_1_27_F_opt_orca

Title:	S_27_P_1_27_F_P_1_27_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487502
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6F2N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
S_27_P_1_27_F_P_1_27_F_opt_orca
N	-2.399245	-0.538124	-0.390801
S	-1.548724	0.742061	0.248389
F	-1.449121	1.369824	-1.337387
F	-1.641427	-0.068529	1.739594
N	0.083780	0.281917	0.123730
C	1.064471	1.079976	-0.429010
C	2.251525	0.437552	-0.267586
C	1.990092	-0.793166	0.395855
C	0.653800	-0.860412	0.639009
H	-2.814757	-0.327455	-1.284809
H	-3.015434	-0.976107	0.275807
H	0.837740	2.024937	-0.887841
H	3.208452	0.805265	-0.598942
H	2.709370	-1.549927	0.662469
H	0.069478	-1.627911	1.111523

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	H10	1.008108
N1	H11	1.007911
N1	S2	1.664579
S2	N5	1.700689
S2	F4	1.699807
S2	F3	1.708418
N5	C9	1.376717
N5	C6	1.379918
C6	C7	1.359361
C6	H12	1.074655
C7	H13	1.077367
C7	C8	1.422381
C8	C9	1.359898
C8	H14	1.077558
C9	H15	1.074131

Total SCF energy

	Value	Units
Total Energy	-861.95196476	Eh
Nuclear Repulsion	594.91998075	Eh
Electronic Energy	-1456.87194551	Eh
One Electron Energy	-2369.21608748	Eh
Two Electron Energy	912.34414197	Eh
Potential Energy	-1720.11163691	Eh
Kinetic Energy	858.15967215	Eh
Virial Ratio	2.00441910

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51361	-6.35705	-0.84344
y	-3.80575	3.50138	-0.30437
z	-1.43387	1.24266	-0.19121
μ [Debye]			2.33043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-861.95196476	Eh
Dispersion correction	-0.00845296	Eh
Final Single Point Energy	-861.92270396	Eh
Nuclear Repulsion	594.91998075	Eh

Report data

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