flupyrsulfuron_CONF6_gas

Title:	flupyrsulfuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426369
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF6_gas
S	-1.792395	0.819676	1.248154
F	1.106487	-1.397735	-2.228607
F	1.326049	-2.915007	-0.720928
F	0.434184	-3.407755	-2.618956
O	-2.934511	1.646990	0.961074
O	-1.409301	0.465531	2.595958
O	-4.198057	-0.644369	1.991707
O	-5.511568	-1.057658	0.219513
O	-1.203550	1.782934	-1.524915
O	5.562358	1.840303	-1.425165
O	3.442731	0.726526	2.553810
N	-0.823599	-1.080405	-0.294796
N	-0.418419	1.487489	0.600782
N	1.019117	1.940566	-1.169712
N	3.286666	1.892873	-1.298478
N	2.216942	1.336937	0.728689
C	-1.944691	-0.697269	0.260195
C	-3.162375	-1.340771	0.051160
C	-0.831814	-2.108036	-1.123830
C	-3.166707	-2.391576	-0.852013
C	-1.986115	-2.791898	-1.457267
C	-4.436046	-0.983807	0.740785
C	0.523259	-2.461651	-1.682279
C	-0.286715	1.733261	-0.749727
C	2.220072	1.709267	-0.540861
C	4.457862	1.673939	-0.720396
C	3.398710	1.112430	1.293034
C	4.589565	1.270354	0.603803
C	-5.274543	-0.097757	2.746508
C	5.445792	2.245563	-2.779856
C	2.221263	0.538098	3.255519
H	-4.097084	-2.896369	-1.074838
H	-1.979444	-3.609118	-2.162862
H	1.097836	2.164917	-2.150294
H	5.550191	1.090767	1.061009
H	-4.851564	0.167764	3.709766
H	-5.672919	0.793298	2.263602
H	-6.073809	-0.825729	2.879390
H	4.884176	1.522551	-3.371785
H	6.463766	2.309052	-3.154766
H	4.963252	3.219012	-2.870732
H	1.646273	1.462033	3.330049
H	1.598298	-0.228667	2.793646
H	2.503670	0.214436	4.253299
H	0.455909	1.298990	1.107455

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	C17	1.816695
S1	N13	1.659179
S1	O6	1.445253
S1	O5	1.439199
F2	C23	1.330619
F3	C23	1.331991
F4	C23	1.334320
O7	C29	1.423844
O7	C22	1.317825
O8	C22	1.197467
O9	C24	1.201653
O10	C30	1.418806
O10	C26	1.320715
O11	C31	1.421226
O11	C27	1.319248
N12	C19	1.320375
N12	C17	1.308303
N13	C24	1.378994
N13	H45	1.027959
N14	C24	1.387285
N14	C25	1.375226
N14	H34	1.008995
N15	C26	1.324315
N15	C25	1.321105
N16	C27	1.328708
N16	C25	1.323026
C17	C18	1.393034
C18	C22	1.491725
C18	C20	1.385616
C19	C23	1.507691
C19	C21	1.382483
C20	C21	1.385780
C20	H32	1.081697
C21	H33	1.079702
C26	C28	1.390586
C27	C28	1.384960
C28	H35	1.078931
C29	H38	1.089232
C29	H37	1.088981
C29	H36	1.085025
C30	H41	1.090278
C30	H39	1.090201
C30	H40	1.086674
C31	H42	1.090791
C31	H43	1.090569
C31	H44	1.086313

Total SCF energy

	Value	Units
Total Energy	-2078.32235307	Eh
Nuclear Repulsion	3643.30614726	Eh
Electronic Energy	-5721.62850033	Eh
One Electron Energy	-10105.22722481	Eh
Two Electron Energy	4383.59872449	Eh
Potential Energy	-4149.62038160	Eh
Kinetic Energy	2071.29802853	Eh
Virial Ratio	2.00339127
Dispersion correction	-0.025787365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.44877	-2.30417	1.14460
y	13.28660	-14.14802	-0.86142
z	11.50486	-11.50622	-0.00136
μ [Debye]			3.64122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32235307	Eh
Final Single Point Energy	-2078.34814043
Nuclear Repulsion	3643.30614726	Eh
Dispersion correction	-0.025787365	Eh

Report data

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