flumetsulam_CONF9_gas

Title:	flumetsulam_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430320
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9F2N5O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
flumetsulam_CONF9_gas
S	-0.806598	-2.044570	0.019785
F	-3.992462	-0.788555	-0.731288
F	-0.443119	1.287608	1.486727
O	-0.570483	-3.206914	0.835466
O	-1.332047	-2.087979	-1.316180
N	2.551573	-0.404713	0.468391
N	-1.800919	-1.046628	0.914001
N	1.674286	-1.342196	0.819432
N	0.885982	-0.127898	-0.925569
N	2.772201	1.343676	-1.120203
C	0.712659	-1.120504	-0.052123
C	2.071813	0.338573	-0.591863
C	-2.188562	0.197078	0.382845
C	3.758220	-0.159364	1.020881
C	3.941012	1.605401	-0.600066
C	4.478306	0.860072	0.492593
C	-3.292593	0.300414	-0.457347
C	-1.498426	1.369915	0.669046
C	-3.685340	1.510968	-0.995741
C	-1.869237	2.596582	0.164800
C	4.735304	2.730542	-1.179946
C	-2.967697	2.652519	-0.679105
H	-1.604981	-1.083523	1.906448
H	4.063800	-0.789221	1.843003
H	5.450094	1.100953	0.897419
H	-4.545389	1.552068	-1.649096
H	-1.302054	3.481604	0.415955
H	5.702810	2.377808	-1.540701
H	4.933026	3.495064	-0.426801
H	4.198573	3.185452	-2.007763
H	-3.269442	3.603248	-1.095946

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	1.436239
S1	O4	1.439489
S1	N7	1.668588
S1	C11	1.779666
F2	C17	1.323145
F3	C18	1.337554
N6	C14	1.349607
N6	N8	1.331066
N6	C12	1.380863
N7	C13	1.406840
N7	H23	1.012277
N8	C11	1.316618
N9	C12	1.317251
N9	C11	1.333497
N10	C15	1.305818
N10	C12	1.334136
C13	C17	1.391217
C13	C18	1.390592
C14	C16	1.355309
C14	H24	1.079807
C15	C16	1.427622
C15	C21	1.494357
C16	H25	1.079944
C17	C19	1.381868
C18	C20	1.377126
C19	C22	1.385066
C19	H26	1.080854
C20	C22	1.386333
C20	H27	1.080759
C21	H28	1.091161
C21	H30	1.086418
C21	H29	1.091245
C22	H31	1.081061

Total SCF energy

	Value	Units
Total Energy	-1484.85373128	Eh
Nuclear Repulsion	2050.60220851	Eh
Electronic Energy	-3535.45593979	Eh
One Electron Energy	-6112.14635633	Eh
Two Electron Energy	2576.69041655	Eh
Potential Energy	-2964.75148558	Eh
Kinetic Energy	1479.89775430	Eh
Virial Ratio	2.00334886
Dispersion correction	-0.015409077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.74403	-14.57756	2.16646
y	15.20577	-12.60191	2.60386
z	-1.97443	3.05805	1.08361
μ [Debye]			9.03961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.85373128	Eh
Final Single Point Energy	-1484.86914036
Nuclear Repulsion	2050.60220851	Eh
Dispersion correction	-0.015409077	Eh

Report data

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