tolylfluanid_CONF1_gas

Title:	tolylfluanid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400304
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H13Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tolylfluanid_CONF1_gas
Cl	3.570418	-2.049552	0.159657
Cl	2.453924	-0.205739	-1.795394
S	0.117018	1.936126	-0.225595
S	1.417912	-0.415018	0.981340
F	1.272105	-2.226592	-0.902484
O	-0.227706	1.959601	-1.625217
O	1.371822	2.442093	0.261799
N	0.065552	0.313066	0.322691
N	-1.105979	2.666277	0.585183
C	-1.158508	-0.404916	0.190307
C	-1.872476	-0.756284	1.327783
C	-1.648528	-0.751240	-1.061873
C	-3.587333	-1.777959	-0.034311
C	-0.987474	2.780453	2.024057
C	-2.459715	2.642431	0.059540
C	-3.071323	-1.439108	1.213128
C	-2.856125	-1.421743	-1.163947
C	-4.875207	-2.536632	-0.159610
C	2.106717	-1.276995	-0.453237
H	-1.482041	-0.503500	2.305578
H	-1.089740	-0.494790	-1.950536
H	-1.410003	1.916922	2.546660
H	-1.526623	3.671283	2.345744
H	0.051663	2.901254	2.317908
H	-2.951176	3.572657	0.346467
H	-3.041047	1.802661	0.448539
H	-2.448595	2.590516	-1.023868
H	-3.615118	-1.710455	2.109766
H	-3.231438	-1.682204	-2.146238
H	-5.474568	-2.175040	-0.994790
H	-4.687247	-3.598028	-0.332105
H	-5.479355	-2.455948	0.743070

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	C19	1.764909
Cl2	C19	1.752007
S3	N8	1.713940
S3	N9	1.638964
S3	O7	1.438085
S3	O6	1.441641
S4	N8	1.671168
S4	C19	1.809825
F5	C19	1.341691
N8	C10	1.425253
N9	C14	1.448253
N9	C15	1.452402
C10	C12	1.388530
C10	C11	1.388186
C11	H20	1.082785
C11	C16	1.384424
C12	C17	1.385021
C12	H21	1.080617
C13	C17	1.391989
C13	C16	1.391830
C13	C18	1.499968
C14	H24	1.086622
C14	H22	1.094226
C14	H23	1.089836
C15	H25	1.090496
C15	H27	1.084708
C15	H26	1.092923
C16	H28	1.083191
C17	H29	1.083326
C18	H31	1.091625
C18	H30	1.089728
C18	H32	1.089190

Total SCF energy

	Value	Units
Total Energy	-2465.55002623	Eh
Nuclear Repulsion	2290.41995800	Eh
Electronic Energy	-4755.96998423	Eh
One Electron Energy	-7953.59228355	Eh
Two Electron Energy	3197.62229932	Eh
Potential Energy	-4925.18442215	Eh
Kinetic Energy	2459.63439592	Eh
Virial Ratio	2.00240509
Dispersion correction	-0.019788373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.65247	41.58112	-2.07135
y	9.14100	-9.48010	-0.33910
z	10.03365	-9.03440	0.99924
μ [Debye]			5.90877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.55002623	Eh
Final Single Point Energy	-2465.5698146
Nuclear Repulsion	2290.419958	Eh
Dispersion correction	-0.019788373	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License