tolylfluanid_CONF25_gas

Title:	tolylfluanid_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400302
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_CONF25_gas
Cl	3.721067	-1.859958	0.357592
Cl	2.456260	-0.150377	-1.619032
S	0.016319	1.989340	0.467729
S	1.422035	-0.442778	1.168999
F	1.460620	-2.261075	-0.706842
O	1.323233	2.416580	0.048292
O	-0.535874	2.412051	1.733428
N	0.075367	0.271004	0.450332
N	-1.073579	2.327370	-0.695957
C	-1.181853	-0.405791	0.458878
C	-1.598574	-1.048499	-0.697503
C	-2.006495	-0.399639	1.577351
C	-3.689613	-1.643776	0.359625
C	-2.488915	2.444827	-0.400679
C	-0.725395	2.088404	-2.081513
C	-2.842902	-1.656455	-0.744123
C	-3.246205	-1.012935	1.520041
C	-5.032272	-2.311419	0.315173
C	2.196420	-1.228756	-0.261227
H	-0.947447	-1.065028	-1.561299
H	-1.684591	0.093884	2.484262
H	-2.894466	3.272619	-0.984080
H	-2.646039	2.666009	0.649461
H	-3.034425	1.532965	-0.655632
H	-1.134975	2.896544	-2.688242
H	-1.132832	1.142196	-2.445372
H	0.351721	2.083825	-2.216232
H	-3.159283	-2.148447	-1.655817
H	-3.884392	-0.995737	2.395252
H	-5.003309	-3.282102	0.813339
H	-5.793370	-1.714006	0.816908
H	-5.363952	-2.480664	-0.708279

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	1.762357
Cl2	C19	1.753298
S3	N9	1.629818
S3	O6	1.437528
S3	O7	1.444159
S3	N8	1.719438
S4	C19	1.806372
S4	N8	1.685076
F5	C19	1.343747
N8	C10	1.427840
N9	C15	1.448483
N9	C14	1.450573
C10	C12	1.389624
C10	C11	1.387064
C11	C16	1.385690
C11	H20	1.081842
C12	C17	1.384304
C12	H21	1.081515
C13	C17	1.393247
C13	C18	1.500152
C13	C16	1.391165
C14	H23	1.084621
C14	H22	1.090902
C14	H24	1.092737
C15	H26	1.092569
C15	H27	1.085518
C15	H25	1.090397
C16	H28	1.083208
C17	H29	1.083316
C18	H30	1.091437
C18	H31	1.089913
C18	H32	1.089087

Total SCF energy

	Value	Units
Total Energy	-2465.54888597	Eh
Nuclear Repulsion	2289.25351095	Eh
Electronic Energy	-4754.80239692	Eh
One Electron Energy	-7951.04181954	Eh
Two Electron Energy	3196.23942262	Eh
Potential Energy	-4925.18361775	Eh
Kinetic Energy	2459.63473179	Eh
Virial Ratio	2.00240448
Dispersion correction	-0.020400593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.94037	41.92532	-2.01504
y	6.98696	-7.64579	-0.65883
z	-3.42312	2.50043	-0.92269
μ [Debye]			5.87689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.54888597	Eh
Final Single Point Energy	-2465.56928656
Nuclear Repulsion	2289.25351095	Eh
Dispersion correction	-0.020400593	Eh

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