florasulam_CONF24_gas

Title:	florasulam_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430400
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_CONF24_gas
S	1.051628	1.731831	1.067590
F	-2.576750	-2.232321	2.872387
F	1.005625	-1.755496	-0.022718
F	4.246725	1.593771	-0.347058
O	1.027798	2.287758	2.393099
O	1.250924	2.502086	-0.129227
O	-3.421802	0.391233	-1.723597
N	-2.193385	0.033140	0.127862
N	2.188709	0.520812	1.076452
N	-1.245267	0.933554	-0.157793
N	-0.805320	-0.089113	1.815473
N	-4.124427	-1.179512	-0.204442
C	-0.460805	0.810488	0.882123
C	-1.911372	-0.585937	1.321897
C	2.603248	-0.049599	-0.139367
C	-3.300191	-0.282254	-0.611256
C	-2.817884	-1.582115	1.744090
C	2.013005	-1.183577	-0.687179
C	3.650848	0.526236	-0.852081
C	-3.894065	-1.835048	0.962094
C	2.436700	-1.739814	-1.875718
C	4.092160	0.007480	-2.053261
C	3.478684	-1.128405	-2.555510
C	-4.543932	0.081726	-2.544991
H	2.153857	-0.069457	1.898222
H	-4.620143	-2.586056	1.245505
H	1.954378	-2.627884	-2.259103
H	4.906236	0.486696	-2.578432
H	3.819172	-1.547164	-3.492192
H	-5.480950	0.278437	-2.025001
H	-4.527587	-0.962069	-2.857750
H	-4.456739	0.729683	-3.411327

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	1.437144
S1	N9	1.661204
S1	O5	1.437566
S1	C13	1.780653
F2	C17	1.324374
F3	C18	1.335445
F4	C19	1.322781
O7	C24	1.424661
O7	C16	1.306015
N8	N10	1.338384
N8	C16	1.367768
N8	C14	1.374230
N9	H25	1.012392
N9	C15	1.405499
N10	C13	1.308416
N11	C13	1.341311
N11	C14	1.309123
N12	C20	1.357792
N12	C16	1.284498
C14	C17	1.411517
C15	C18	1.390824
C15	C19	1.391766
C17	C20	1.354126
C18	C21	1.378964
C19	C22	1.380832
C20	H26	1.082370
C21	C23	1.386243
C21	H27	1.080873
C22	H28	1.080820
C22	C23	1.385223
C23	H29	1.081048
C24	H32	1.085352
C24	H30	1.089535
C24	H31	1.089768

Total SCF energy

	Value	Units
Total Energy	-1659.32814489	Eh
Nuclear Repulsion	2363.46091641	Eh
Electronic Energy	-4022.78906130	Eh
One Electron Energy	-6978.05009021	Eh
Two Electron Energy	2955.26102890	Eh
Potential Energy	-3313.21437358	Eh
Kinetic Energy	1653.88622869	Eh
Virial Ratio	2.00329038
Dispersion correction	-0.015868394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.28723	7.10644	-1.18079
y	-3.74282	1.62443	-2.11839
z	-15.46578	13.68877	-1.77700
μ [Debye]			7.64215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32814489	Eh
Final Single Point Energy	-1659.34401329
Nuclear Repulsion	2363.46091641	Eh
Dispersion correction	-0.015868394	Eh

Report data

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