dichlofluanid_CONF20_gas

Title:	dichlofluanid_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400376
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_CONF20_gas
Cl	1.858395	-1.635386	-1.365109
Cl	3.730803	-0.182691	0.299476
S	-1.407547	1.479397	0.537636
S	1.011642	0.007045	0.975050
F	2.047940	0.862072	-1.286153
O	-1.213221	1.787400	1.934304
O	-2.708108	1.190046	-0.006456
N	-0.489975	0.056646	0.191683
N	-0.715545	2.662400	-0.341510
C	-1.233408	-1.159719	0.060532
C	-0.834836	2.603892	-1.785931
C	0.369252	3.468787	0.188648
C	-1.570275	-1.918659	1.171734
C	-1.610113	-1.567174	-1.208983
C	-2.277899	-3.097818	1.005659
C	-2.325054	-2.742526	-1.369659
C	-2.657581	-3.510293	-0.263353
C	2.125094	-0.171627	-0.432541
H	-0.829205	3.623029	-2.172036
H	-1.777677	2.149306	-2.075997
H	-0.013867	2.052099	-2.246892
H	1.343934	3.128772	-0.163258
H	0.362368	3.454982	1.273329
H	0.220855	4.499139	-0.136534
H	-1.278184	-1.590784	2.161466
H	-1.334273	-0.964625	-2.063688
H	-2.539409	-3.691937	1.870789
H	-2.618157	-3.061824	-2.360779
H	-3.211847	-4.430659	-0.389696

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	1.755962
Cl2	C18	1.764730
S3	O6	1.443368
S3	O7	1.439173
S3	N8	1.727959
S3	N9	1.628269
S4	C18	1.803611
S4	N8	1.694396
F5	C18	1.342810
N8	C10	1.431585
N9	C11	1.450519
N9	C12	1.451934
C10	C14	1.385494
C10	C13	1.387169
C11	H19	1.089839
C11	H21	1.091307
C11	H20	1.086156
C12	H24	1.090592
C12	H23	1.084791
C12	H22	1.090620
C13	H25	1.082769
C13	C15	1.385182
C14	H26	1.081515
C14	C16	1.385067
C15	C17	1.387330
C15	H27	1.081580
C16	C17	1.387066
C16	H28	1.081748
C17	H29	1.081780

Total SCF energy

	Value	Units
Total Energy	-2426.22696153	Eh
Nuclear Repulsion	2140.75745285	Eh
Electronic Energy	-4566.98441439	Eh
One Electron Energy	-7602.01805678	Eh
Two Electron Energy	3035.03364239	Eh
Potential Energy	-4846.74330733	Eh
Kinetic Energy	2420.51634580	Eh
Virial Ratio	2.00235926
Dispersion correction	-0.017991412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.66096	21.26392	0.60296
y	6.64052	-6.71079	-0.07028
z	-2.84663	1.96437	-0.88226
μ [Debye]			2.72206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.22696153	Eh
Final Single Point Energy	-2426.24495295
Nuclear Repulsion	2140.75745285	Eh
Dispersion correction	-0.017991412	Eh

Report data

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