tolylfluanid_CONF33_gas

Title:	tolylfluanid_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400300
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_CONF33_gas
Cl	1.578113	-1.415234	-1.776579
Cl	3.539589	-1.618742	0.356681
S	-0.586835	1.882581	0.415506
S	1.088656	-0.387605	0.979223
F	2.827415	0.517962	-0.783068
O	-0.531378	2.165277	1.830594
O	-1.779076	2.133124	-0.356197
N	-0.261236	0.217520	0.165302
N	0.734436	2.540573	-0.287343
C	-1.403028	-0.637677	0.035508
C	-2.041822	-1.147402	1.156813
C	-1.869278	-0.958016	-1.227980
C	-3.611418	-2.324888	-0.255463
C	0.726054	2.624634	-1.735515
C	1.520172	3.526996	0.429537
C	-3.130635	-1.988289	1.007120
C	-2.963756	-1.794790	-1.366746
C	-4.813804	-3.208493	-0.409731
C	2.268558	-0.628825	-0.367466
H	-1.687429	-0.892028	2.147825
H	-1.373724	-0.556427	-2.100547
H	0.363786	1.696635	-2.173946
H	1.750414	2.766131	-2.074389
H	0.114518	3.449856	-2.106334
H	2.529799	3.513459	0.020856
H	1.583025	3.275967	1.483246
H	1.118007	4.538561	0.330517
H	-3.617074	-2.385556	1.889602
H	-3.317688	-2.041580	-2.360174
H	-4.818513	-3.717739	-1.372718
H	-4.856246	-3.969514	0.368994
H	-5.734970	-2.626308	-0.344715

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	1.755207
Cl2	C19	1.766308
S3	O6	1.444114
S3	O7	1.442129
S3	N9	1.634842
S3	N8	1.714947
S4	C19	1.806634
S4	N8	1.688447
F5	C19	1.341703
N8	C10	1.432445
N9	C14	1.450634
N9	C15	1.450630
C10	C11	1.387517
C10	C12	1.384344
C11	H20	1.083012
C11	C16	1.383840
C12	C17	1.384676
C12	H21	1.080843
C13	C17	1.391194
C13	C16	1.392324
C13	C18	1.500096
C14	H23	1.088196
C14	H24	1.092005
C14	H22	1.088413
C15	H25	1.089289
C15	H26	1.085020
C15	H27	1.093072
C16	H28	1.083152
C17	H29	1.083085
C18	H32	1.091656
C18	H30	1.089357
C18	H31	1.089664

Total SCF energy

	Value	Units
Total Energy	-2465.54746544	Eh
Nuclear Repulsion	2280.91930243	Eh
Electronic Energy	-4746.46676787	Eh
One Electron Energy	-7934.51085165	Eh
Two Electron Energy	3188.04408378	Eh
Potential Energy	-4925.18272361	Eh
Kinetic Energy	2459.63525817	Eh
Virial Ratio	2.00240369
Dispersion correction	-0.019271682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.83575	27.13873	0.30298
y	6.93050	-7.26701	-0.33650
z	-2.35800	1.64431	-0.71370
μ [Debye]			2.14838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.54746544	Eh
Final Single Point Energy	-2465.56673712
Nuclear Repulsion	2280.91930243	Eh
Dispersion correction	-0.019271682	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License