tolylfluanid_CONF35_gas

Title:	tolylfluanid_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400299
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_CONF35_gas
Cl	1.466302	-1.432528	-1.946145
Cl	3.763511	-1.727359	-0.205562
S	0.021831	1.897355	0.874728
S	1.437155	-0.654231	0.941205
F	2.797566	0.473025	-1.010713
O	1.396121	2.316924	0.838001
O	-0.792318	2.077431	2.052338
N	0.068785	0.219412	0.490272
N	-0.775523	2.555080	-0.390075
C	-1.193538	-0.450379	0.441164
C	-1.873940	-0.775030	1.609554
C	-1.757807	-0.762755	-0.785696
C	-3.681150	-1.730267	0.314426
C	-2.220821	2.687655	-0.380581
C	-0.140207	2.516456	-1.692212
C	-3.101017	-1.409113	1.540203
C	-2.990121	-1.395548	-0.844292
C	-5.003080	-2.436655	0.256433
C	2.367699	-0.724638	-0.604985
H	-1.446425	-0.525785	2.571209
H	-1.229893	-0.514661	-1.695456
H	-2.482160	3.633132	-0.857386
H	-2.597771	2.709284	0.636570
H	-2.712407	1.874161	-0.919169
H	-0.398414	1.615219	-2.254905
H	0.940057	2.572261	-1.598569
H	-0.469673	3.385400	-2.261309
H	-3.620569	-1.655926	2.458200
H	-3.416717	-1.635684	-1.810524
H	-5.420233	-2.429836	-0.749485
H	-4.902838	-3.479669	0.561707
H	-5.732398	-1.974999	0.922292

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	1.764181
Cl2	C19	1.764449
S3	N9	1.633433
S3	O6	1.437380
S3	O7	1.442925
S3	N8	1.722064
S4	N8	1.684942
S4	C19	1.805983
F5	C19	1.335589
N8	C10	1.429857
N9	C15	1.449372
N9	C14	1.451397
C10	C11	1.390496
C10	C12	1.386061
C11	H20	1.081514
C11	C16	1.382964
C12	H21	1.080697
C12	C17	1.386527
C13	C17	1.390031
C13	C18	1.499949
C13	C16	1.393637
C14	H23	1.084968
C14	H22	1.090673
C14	H24	1.092477
C15	H25	1.093399
C15	H26	1.085750
C15	H27	1.089717
C16	H28	1.083314
C17	H29	1.083168
C18	H31	1.091384
C18	H30	1.089006
C18	H32	1.090137

Total SCF energy

	Value	Units
Total Energy	-2465.54874151	Eh
Nuclear Repulsion	2283.33283845	Eh
Electronic Energy	-4748.88157996	Eh
One Electron Energy	-7939.20294582	Eh
Two Electron Energy	3190.32136586	Eh
Potential Energy	-4925.17410694	Eh
Kinetic Energy	2459.62536543	Eh
Virial Ratio	2.00240824
Dispersion correction	-0.020058270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.46242	39.64611	-1.81631
y	7.30361	-7.91780	-0.61419
z	-0.96122	-0.15743	-1.11865
μ [Debye]			5.64234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.54874151	Eh
Final Single Point Energy	-2465.56879978
Nuclear Repulsion	2283.33283845	Eh
Dispersion correction	-0.020058270	Eh

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