tolylfluanid_CONF5_gas

Title:	tolylfluanid_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400298
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H13Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tolylfluanid_CONF5_gas
Cl	1.444155	-2.187877	-1.425438
Cl	3.897153	-1.637923	0.014224
S	0.198491	1.980701	-0.291159
S	1.556508	-0.331472	0.910639
F	2.629730	0.023959	-1.436576
O	-0.125730	1.982445	-1.696042
O	1.434985	2.520946	0.204963
N	0.178560	0.356950	0.262386
N	-1.049224	2.687434	0.501595
C	-1.051088	-0.359420	0.185806
C	-1.692157	-0.742290	1.356553
C	-1.631879	-0.654835	-1.040683
C	-3.513468	-1.689846	0.081098
C	-0.950153	2.810198	1.941457
C	-2.395566	2.646089	-0.040680
C	-2.906061	-1.405654	1.300863
C	-2.855308	-1.302932	-1.082385
C	-4.819710	-2.424541	0.019117
C	2.377510	-0.961913	-0.572494
H	-1.234983	-0.526386	2.314237
H	-1.131749	-0.376709	-1.956712
H	-1.496896	3.700597	2.251636
H	0.084376	2.936702	2.248614
H	-1.376497	1.947035	2.461228
H	-2.973653	1.804137	0.348803
H	-2.370070	2.585147	-1.123346
H	-2.899593	3.573990	0.231775
H	-3.391347	-1.701154	2.223129
H	-3.301585	-1.519949	-2.045352
H	-5.392686	-2.305222	0.937801
H	-5.438191	-2.075464	-0.807169
H	-4.658532	-3.494345	-0.126864

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.761151
Cl2	C19	1.763673
S3	N8	1.715627
S3	O7	1.437678
S3	O6	1.441811
S3	N9	1.638512
S4	C19	1.808641
S4	N8	1.671196
F5	C19	1.334989
N8	C10	1.425161
N9	C14	1.448478
N9	C15	1.452036
C10	C12	1.388835
C10	C11	1.388599
C11	C16	1.384455
C11	H20	1.082950
C12	C17	1.385116
C12	H21	1.080089
C13	C17	1.391607
C13	C16	1.391954
C13	C18	1.499962
C14	H24	1.094066
C14	H23	1.086554
C14	H22	1.089931
C15	H27	1.090539
C15	H26	1.084680
C15	H25	1.093053
C16	H28	1.083235
C17	H29	1.083312
C18	H32	1.091682
C18	H31	1.089551
C18	H30	1.089274

Total SCF energy

	Value	Units
Total Energy	-2465.54920811	Eh
Nuclear Repulsion	2288.01445661	Eh
Electronic Energy	-4753.56366471	Eh
One Electron Energy	-7948.68176727	Eh
Two Electron Energy	3195.11810255	Eh
Potential Energy	-4925.18293930	Eh
Kinetic Energy	2459.63373120	Eh
Virial Ratio	2.00240502
Dispersion correction	-0.020000046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.88732	41.70238	-2.18494
y	9.71408	-10.23925	-0.52517
z	10.64963	-9.54249	1.10714
μ [Debye]			6.36745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.54920811	Eh
Final Single Point Energy	-2465.56920815
Nuclear Repulsion	2288.01445661	Eh
Dispersion correction	-0.020000046	Eh

Report data

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