florasulam_CONF31_gas

Title:	florasulam_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430395
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H8F3N5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
florasulam_CONF31_gas
S	1.052104	1.717985	1.001864
F	-2.608796	-2.210976	2.816658
F	0.982103	-1.767146	-0.089961
F	4.240747	1.564582	-0.422757
O	1.029030	2.269612	2.329116
O	1.258086	2.490369	-0.192447
O	-3.389495	0.344636	-1.828115
N	-2.186765	0.015354	0.045945
N	2.183301	0.500379	1.008358
N	-1.234488	0.911476	-0.239720
N	-0.820971	-0.083705	1.753211
N	-4.110774	-1.205515	-0.297297
C	-0.463742	0.802750	0.811966
C	-1.920756	-0.586946	1.252285
C	2.588880	-0.070020	-0.210645
C	-3.282194	-0.312332	-0.704450
C	-2.832882	-1.577349	1.675740
C	1.988770	-1.198611	-0.758804
C	3.635532	0.502210	-0.927564
C	-3.896971	-1.843396	0.881768
C	2.401765	-1.753281	-1.951718
C	4.066543	-0.015312	-2.133054
C	3.443424	-1.145804	-2.635562
C	-4.498160	0.017904	-2.661033
H	2.139043	-0.095005	1.825934
H	-4.625572	-2.591757	1.165689
H	1.911707	-2.637096	-2.335075
H	4.880513	0.460770	-2.661228
H	3.775534	-1.563046	-3.575941
H	-5.443512	0.217704	-2.157556
H	-4.472586	-1.030344	-2.957798
H	-4.401380	0.653325	-3.535516

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.437145
S1	N9	1.661991
S1	O5	1.437506
S1	C13	1.780872
F2	C17	1.324157
F3	C18	1.335650
F4	C19	1.322781
O7	C24	1.424656
O7	C16	1.306041
N8	N10	1.338458
N8	C16	1.367639
N8	C14	1.374330
N9	H25	1.012359
N9	C15	1.405638
N10	C13	1.308401
N11	C13	1.341401
N11	C14	1.309086
N12	C20	1.357497
N12	C16	1.284560
C14	C17	1.411448
C15	C18	1.390801
C15	C19	1.391726
C17	C20	1.354052
C18	C21	1.378865
C19	C22	1.380871
C20	H26	1.082365
C21	C23	1.386263
C21	H27	1.080855
C22	H28	1.080819
C22	C23	1.385209
C23	H29	1.081065
C24	H32	1.085286
C24	H30	1.089541
C24	H31	1.089746

Total SCF energy

	Value	Units
Total Energy	-1659.32808293	Eh
Nuclear Repulsion	2365.32930726	Eh
Electronic Energy	-4024.65739019	Eh
One Electron Energy	-6981.77156296	Eh
Two Electron Energy	2957.11417277	Eh
Potential Energy	-3313.21562754	Eh
Kinetic Energy	1653.88754461	Eh
Virial Ratio	2.00328955
Dispersion correction	-0.015911356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.19187	7.00655	-1.18532
y	-3.91488	1.78228	-2.13260
z	-15.62927	13.83064	-1.79864
μ [Debye]			7.70466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32808293	Eh
Final Single Point Energy	-1659.34399429
Nuclear Repulsion	2365.32930726	Eh
Dispersion correction	-0.015911356	Eh

Report data

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