florasulam_CONF23_gas

Title:	florasulam_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430401
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_CONF23_gas
S	1.096861	1.927622	-0.846655
F	-3.257940	-0.993591	-3.047268
F	4.339686	1.195630	0.267604
F	0.822288	-1.707785	-0.732475
O	1.479067	2.396947	0.456839
O	0.988320	2.763675	-2.010910
O	-2.921026	-0.060413	2.221058
N	-2.099320	0.165913	0.136821
N	2.128930	0.688387	-1.251077
N	-1.022217	0.876653	0.488579
N	-1.068838	0.559776	-1.754334
N	-4.058338	-1.002425	0.464135
C	-0.460875	1.078214	-0.677052
C	-2.114809	-0.023889	-1.224613
C	2.548682	-0.207174	-0.252624
C	-3.079568	-0.329441	0.952629
C	-3.196702	-0.768997	-1.743380
C	3.666298	0.086132	0.523071
C	1.886657	-1.400446	0.014502
C	-4.126736	-1.228796	-0.872888
C	4.097358	-0.755221	1.530159
C	2.296555	-2.273477	0.999478
C	3.403840	-1.932111	1.761052
C	-3.913823	-0.555944	3.114696
H	1.987606	0.329746	-2.187173
H	-4.974108	-1.804758	-1.221849
H	4.964589	-0.489189	2.117881
H	1.755033	-3.193572	1.168232
H	3.734112	-2.598430	2.545769
H	-4.896460	-0.147826	2.879545
H	-3.603834	-0.229964	4.102459
H	-3.967397	-1.643902	3.081237

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	O5	1.437165
S1	O6	1.437448
S1	N9	1.662657
S1	C13	1.782358
F2	C17	1.324506
F3	C18	1.322762
F4	C19	1.336156
O7	C24	1.424705
O7	C16	1.306302
N8	N10	1.337548
N8	C14	1.374688
N8	C16	1.368139
N9	C15	1.405393
N9	H25	1.012359
N10	C13	1.309361
N11	C13	1.341243
N11	C14	1.309704
N12	C16	1.284338
N12	C20	1.357775
C14	C17	1.412373
C15	C18	1.391688
C15	C19	1.390515
C17	C20	1.354302
C18	C21	1.381273
C19	C22	1.378542
C20	H26	1.082379
C21	H27	1.080870
C21	C23	1.385406
C22	H28	1.080879
C22	C23	1.386581
C23	H29	1.081130
C24	H31	1.085372
C24	H32	1.089790
C24	H30	1.089693

Total SCF energy

	Value	Units
Total Energy	-1659.32829767	Eh
Nuclear Repulsion	2371.73318299	Eh
Electronic Energy	-4031.06148066	Eh
One Electron Energy	-6994.55828737	Eh
Two Electron Energy	2963.49680671	Eh
Potential Energy	-3313.20114060	Eh
Kinetic Energy	1653.87284293	Eh
Virial Ratio	2.00329859
Dispersion correction	-0.016061417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.33402	5.19982	-1.13420
y	-8.05889	5.54618	-2.51272
z	15.62788	-14.17352	1.45437
μ [Debye]			7.92264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32829767	Eh
Final Single Point Energy	-1659.34435909
Nuclear Repulsion	2371.73318299	Eh
Dispersion correction	-0.016061417	Eh

Report data

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