S_28_P_1_28_O_P_1_28_O_sp_orca

Title:	S_28_P_1_28_O_P_1_28_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487518
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F2N2OS
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
S_28_P_1_28_O_P_1_28_O_sp_orca
F	2.680115	0.355513	-0.676669
N	1.318654	0.396586	-0.842095
F	1.069923	-0.713926	-1.609371
S	0.753780	-0.146806	0.822277
N	-0.865875	-0.142267	0.368105
C	-1.668038	0.971316	0.227417
C	-2.891479	0.536038	-0.173493
C	-2.839751	-0.884423	-0.284566
C	-1.584806	-1.279545	0.052435
O	1.003280	1.032412	1.640706
H	-1.297867	1.959063	0.441271
H	-3.746292	1.164272	-0.362712
H	-3.645091	-1.537307	-0.577892
H	-1.136238	-2.257825	0.096456

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	N2	1.372089
N2	F3	1.372522
N2	S4	1.839699
S4	N5	1.682134
S4	O10	1.456925
N5	C9	1.381995
N5	C6	1.379611
C6	C7	1.359045
C6	H11	1.076292
C7	H12	1.077584
C7	C8	1.425736
C8	C9	1.358152
C8	H13	1.077437
C9	H14	1.077118

Total SCF energy

	Value	Units
Total Energy	-935.74268282	Eh
Nuclear Repulsion	664.10296004	Eh
Electronic Energy	-1599.84564287	Eh
One Electron Energy	-2607.70126831	Eh
Two Electron Energy	1007.85562544	Eh
Potential Energy	-1869.89252119	Eh
Kinetic Energy	934.14983837	Eh
Virial Ratio	2.00170513
MP2 Energy	-936.78493803	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69697	11.84359	-0.85337
y	-0.27727	-0.43763	-0.71490
z	1.73802	-1.82861	-0.09059
μ [Debye]			2.83901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-935.74268282	Eh
Dispersion correction	-0.01060452	Eh
Final Single Point Energy	-936.79554255	Eh
Nuclear Repulsion	664.10296004	Eh
MP2 Energy	-936.78493803	Eh

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