dichlofluanid_CONF1_gas

Title:	dichlofluanid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400377
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_CONF1_gas
Cl	3.853062	-0.994038	0.144437
Cl	2.149388	0.310130	-1.821941
S	-0.637840	1.717642	-0.207557
S	1.288301	-0.164153	0.984879
F	1.743258	-1.970198	-0.862981
O	-0.999456	1.638474	-1.600889
O	0.430738	2.557210	0.261581
N	-0.220154	0.144254	0.336100
N	-2.000304	2.081244	0.627635
C	-1.168290	-0.904580	0.152340
C	-1.894955	2.213870	2.065852
C	-3.305713	1.697354	0.120693
C	-1.783306	-1.469177	1.263127
C	-1.476373	-1.360201	-1.122958
C	-2.714616	-2.481282	1.099045
C	-2.419934	-2.363689	-1.280568
C	-3.040957	-2.924470	-0.175010
C	2.206287	-0.779617	-0.451272
H	-0.928055	2.621798	2.347448
H	-2.047781	1.261927	2.583430
H	-2.659004	2.913127	2.404977
H	-4.024633	2.458847	0.424852
H	-3.635179	0.729635	0.507776
H	-3.298894	1.658661	-0.963451
H	-1.520589	-1.121893	2.254348
H	-0.982371	-0.932185	-1.983143
H	-3.187267	-2.922115	1.966534
H	-2.661446	-2.714929	-2.274697
H	-3.772309	-3.710995	-0.304350

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	1.764288
Cl2	C18	1.752004
S3	O7	1.437645
S3	O6	1.441668
S3	N8	1.716268
S3	N9	1.638920
S4	N8	1.670768
S4	C18	1.812188
F5	C18	1.342156
N8	C10	1.425757
N9	C11	1.448156
N9	C12	1.452052
C10	C13	1.389555
C10	C14	1.388845
C11	H20	1.094275
C11	H21	1.089833
C11	H19	1.086553
C12	H24	1.084856
C12	H22	1.090518
C12	H23	1.093097
C13	H25	1.082657
C13	C15	1.385142
C14	H26	1.080349
C14	C16	1.386411
C15	C17	1.387851
C15	H27	1.081790
C16	C17	1.386508
C16	H28	1.081661
C17	H29	1.081770

Total SCF energy

	Value	Units
Total Energy	-2426.22889529	Eh
Nuclear Repulsion	2149.18116980	Eh
Electronic Energy	-4575.41006509	Eh
One Electron Energy	-7619.14195097	Eh
Two Electron Energy	3043.73188587	Eh
Potential Energy	-4846.74770617	Eh
Kinetic Energy	2420.51881088	Eh
Virial Ratio	2.00235903
Dispersion correction	-0.018408966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.85980	35.12554	-1.73426
y	3.27844	-3.99511	-0.71668
z	10.18558	-9.18153	1.00404
μ [Debye]			5.40955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.22889529	Eh
Final Single Point Energy	-2426.24730426
Nuclear Repulsion	2149.1811698	Eh
Dispersion correction	-0.018408966	Eh

Report data

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