dichlofluanid_CONF37_gas

Title:	dichlofluanid_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400372
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_CONF37_gas
Cl	1.756087	-1.003454	-1.869761
Cl	3.727740	-0.591593	0.222856
S	-1.302056	1.369418	0.555638
S	1.023769	-0.270622	0.920320
F	2.316941	1.212501	-0.837578
O	-1.339526	1.483487	1.994448
O	-2.509989	1.319136	-0.229706
N	-0.465003	-0.075282	0.143666
N	-0.263127	2.484916	-0.023759
C	-1.289725	-1.234446	-0.028403
C	0.288491	3.502559	0.849574
C	-0.328781	2.774025	-1.443093
C	-1.732295	-1.553000	-1.302167
C	-1.657359	-2.014678	1.059222
C	-2.538428	-2.664068	-1.490257
C	-2.453505	-3.131388	0.864177
C	-2.896996	-3.456038	-0.409494
C	2.182852	-0.065295	-0.449966
H	-0.349026	4.387616	0.915303
H	1.258244	3.800093	0.452625
H	0.443498	3.108792	1.848604
H	-0.453153	1.859702	-2.019686
H	0.615089	3.223333	-1.745051
H	-1.141404	3.458483	-1.694462
H	-1.443967	-0.930576	-2.137376
H	-1.321913	-1.752301	2.054780
H	-2.886876	-2.911859	-2.483848
H	-2.737308	-3.741599	1.710963
H	-3.524996	-4.324229	-0.558661

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	1.754448
Cl2	C18	1.765321
S3	O6	1.443811
S3	O7	1.441664
S3	N9	1.630770
S3	N8	1.719749
S4	C18	1.806465
S4	N8	1.690500
F5	C18	1.342008
N8	C10	1.432981
N9	C11	1.450031
N9	C12	1.449967
C10	C13	1.385576
C10	C14	1.388108
C11	H21	1.084961
C11	H19	1.092737
C11	H20	1.089273
C12	H24	1.091799
C12	H23	1.088093
C12	H22	1.088078
C13	H25	1.080795
C13	C15	1.385533
C14	H26	1.082821
C14	C16	1.385255
C15	C17	1.387024
C15	H27	1.081684
C16	C17	1.387199
C16	H28	1.081641
C17	H29	1.081846

Total SCF energy

	Value	Units
Total Energy	-2426.22661574	Eh
Nuclear Repulsion	2142.24047866	Eh
Electronic Energy	-4568.46709440	Eh
One Electron Energy	-7605.13547298	Eh
Two Electron Energy	3036.66837858	Eh
Potential Energy	-4846.75112106	Eh
Kinetic Energy	2420.52450532	Eh
Virial Ratio	2.00235573
Dispersion correction	-0.017907957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.80737	21.36693	0.55956
y	6.98980	-6.93266	0.05714
z	0.12188	-0.76040	-0.63851
μ [Debye]			2.16288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.22661574	Eh
Final Single Point Energy	-2426.2445237
Nuclear Repulsion	2142.24047866	Eh
Dispersion correction	-0.017907957	Eh

Report data

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