dichlofluanid_CONF5_gas

Title:	dichlofluanid_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400367
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_CONF5_gas
Cl	1.872212	-1.806453	-1.342332
Cl	3.978717	-0.658566	0.294447
S	-0.655657	1.765763	-0.424798
S	1.322842	0.049912	0.917529
F	2.517165	0.617853	-1.343220
O	-1.120026	1.601484	-1.779339
O	0.423124	2.652640	-0.085762
N	-0.148556	0.223917	0.140215
N	-1.958002	2.147528	0.497875
C	-1.105262	-0.833539	0.130803
C	-3.287657	1.698069	0.124893
C	-1.736570	2.352826	1.914743
C	-1.593526	-1.325616	-1.073248
C	-1.564047	-1.359007	1.333403
C	-2.559947	-2.319839	-1.065294
C	-2.515351	-2.365732	1.332904
C	-3.024360	-2.840997	0.132640
C	2.408967	-0.380208	-0.463829
H	-4.004384	2.448630	0.460295
H	-3.547392	0.738457	0.579758
H	-3.374794	1.612268	-0.953178
H	-0.759087	2.791671	2.095006
H	-1.825983	1.425270	2.489016
H	-2.485037	3.054081	2.283532
H	-1.218125	-0.934915	-2.007137
H	-1.168323	-0.986941	2.270191
H	-2.942049	-2.696041	-2.004794
H	-2.862630	-2.775107	2.272082
H	-3.773248	-3.621648	0.131940

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	1.758991
Cl2	C18	1.765384
S3	O7	1.437103
S3	O6	1.441321
S3	N8	1.718627
S3	N9	1.641089
S4	N8	1.673173
S4	C18	1.809094
F5	C18	1.334601
N8	C10	1.426039
N9	C12	1.448687
N9	C11	1.452278
C10	C13	1.389345
C10	C14	1.390269
C11	H21	1.084985
C11	H19	1.090658
C11	H20	1.093261
C12	H23	1.094598
C12	H24	1.089939
C12	H22	1.086532
C13	H25	1.079686
C13	C15	1.386547
C14	H26	1.082868
C14	C16	1.385090
C15	C17	1.386482
C15	H27	1.081753
C16	C17	1.387660
C16	H28	1.081779
C17	H29	1.081781

Total SCF energy

	Value	Units
Total Energy	-2426.22843525	Eh
Nuclear Repulsion	2141.02688007	Eh
Electronic Energy	-4567.25531532	Eh
One Electron Energy	-7602.68844025	Eh
Two Electron Energy	3035.43312493	Eh
Potential Energy	-4846.73687339	Eh
Kinetic Energy	2420.50843813	Eh
Virial Ratio	2.00236314
Dispersion correction	-0.018408550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.01940	35.32710	-1.69231
y	3.82369	-4.70574	-0.88205
z	10.39442	-9.13493	1.25949
μ [Debye]			5.81190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.22843525	Eh
Final Single Point Energy	-2426.2468438
Nuclear Repulsion	2141.02688007	Eh
Dispersion correction	-0.018408550	Eh

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