dichlofluanid_CONF39_gas

Title:	dichlofluanid_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400370
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
dichlofluanid_CONF39_gas
Cl	3.709287	-0.572354	0.116639
Cl	1.910804	0.570829	-1.849497
S	-1.353162	1.407872	0.695048
S	1.055156	-0.124652	0.940628
F	1.754178	-1.767513	-0.963520
O	-1.021297	1.656152	2.077833
O	-2.698978	1.140561	0.261758
N	-0.477555	-0.002450	0.223788
N	-0.757605	2.639038	-0.189327
C	-1.240493	-1.199539	0.043466
C	0.438562	3.350927	0.224527
C	-1.096614	2.710923	-1.598204
C	-1.604371	-1.991584	1.123378
C	-1.606134	-1.555163	-1.244498
C	-2.335289	-3.147415	0.907019
C	-2.345536	-2.708370	-1.455348
C	-2.709556	-3.505711	-0.380935
C	2.055454	-0.549483	-0.497149
H	0.314455	4.403279	-0.032422
H	1.334442	2.973828	-0.271460
H	0.573567	3.282212	1.298788
H	-1.086795	3.759138	-1.896187
H	-2.097574	2.327864	-1.772854
H	-0.389565	2.164150	-2.224792
H	-1.315168	-1.705782	2.127088
H	-1.306990	-0.927605	-2.073537
H	-2.619261	-3.766903	1.747019
H	-2.633136	-2.986594	-2.460575
H	-3.283633	-4.407767	-0.545927

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	C18	1.764206
Cl2	C18	1.762063
S3	O7	1.438894
S3	N8	1.725625
S3	O6	1.443562
S3	N9	1.628673
S4	N8	1.696466
S4	C18	1.802299
F5	C18	1.338606
N8	C10	1.430948
N9	C12	1.450872
N9	C11	1.452197
C10	C14	1.385284
C10	C13	1.387787
C11	H19	1.090353
C11	H21	1.084889
C11	H20	1.091241
C12	H24	1.091555
C12	H22	1.089791
C12	H23	1.085890
C13	H25	1.082938
C13	C15	1.384557
C14	H26	1.081953
C14	C16	1.386023
C15	C17	1.388264
C15	H27	1.081668
C16	C17	1.386588
C16	H28	1.081944
C17	H29	1.081893

Total SCF energy

	Value	Units
Total Energy	-2426.22612439	Eh
Nuclear Repulsion	2141.70853600	Eh
Electronic Energy	-4567.93466040	Eh
One Electron Energy	-7603.84405193	Eh
Two Electron Energy	3035.90939153	Eh
Potential Energy	-4846.73508282	Eh
Kinetic Energy	2420.50895842	Eh
Virial Ratio	2.00236197
Dispersion correction	-0.017976311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.12170	21.60864	0.48694
y	6.63672	-6.46052	0.17620
z	-1.91686	0.94117	-0.97568
μ [Debye]			2.80764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.22612439	Eh
Final Single Point Energy	-2426.2441007
Nuclear Repulsion	2141.708536	Eh
Dispersion correction	-0.017976311	Eh

Report data

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