tritosulfuron_CONF13_water

Title:	tritosulfuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426937
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF13_water
S	2.223417	0.378881	-1.621583
F	3.512976	2.200816	1.106423
F	1.680511	1.082751	1.322147
F	3.200942	0.955057	2.817209
F	-5.627059	-2.092635	0.362802
F	-5.718286	-0.638642	1.947312
F	-6.381396	-0.116816	-0.033387
O	2.415552	-0.112774	-2.968595
O	2.270727	1.805198	-1.377665
O	0.930549	-2.292296	-1.540854
O	-2.481796	2.679034	0.251708
N	0.709260	-0.077517	-1.090974
N	-1.046740	-1.569763	-0.736078
N	-3.192846	-1.205599	-0.058836
N	-1.699651	0.600031	-0.236918
N	-3.912696	0.985688	0.440184
C	3.369398	-0.481627	-0.555542
C	3.636061	-0.131455	0.778443
C	4.031954	-1.547012	-1.146805
C	4.569202	-0.881110	1.479282
C	3.003947	1.031546	1.499797
C	4.963280	-2.280111	-0.427564
C	5.228609	-1.947972	0.885045
C	0.256655	-1.362744	-1.156706
C	-1.997840	-0.684405	-0.332537
C	-4.078707	-0.311239	0.314175
C	-2.683238	1.396295	0.145817
C	-5.469845	-0.807791	0.647820
C	-1.186962	3.210898	-0.056530
H	3.834280	-1.816471	-2.173278
H	4.800941	-0.641820	2.506594
H	0.086715	0.655743	-0.731247
H	5.472737	-3.106870	-0.902105
H	5.950518	-2.511760	1.459304
H	-1.346809	-2.536999	-0.785338
H	-1.273940	4.283383	0.086907
H	-0.911668	3.004365	-1.089858
H	-0.428834	2.815503	0.617551

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	1.786110
S1	N12	1.668088
S1	O9	1.447796
S1	O8	1.446749
F2	C21	1.334558
F3	C21	1.336288
F4	C21	1.334253
F5	C28	1.325434
F6	C28	1.333797
F7	C28	1.331321
O10	C24	1.210690
O11	C29	1.433348
O11	C27	1.302771
N12	C24	1.364178
N12	H32	1.026955
N13	C24	1.385144
N13	C25	1.360623
N13	H35	1.013910
N14	C25	1.332139
N14	C26	1.312923
N15	C27	1.322107
N15	C25	1.322057
N16	C27	1.329217
N16	C26	1.313567
C17	C18	1.404723
C17	C19	1.386945
C18	C21	1.507478
C18	C20	1.387051
C19	C22	1.386402
C19	H30	1.079505
C20	C23	1.387851
C20	H31	1.079969
C22	C23	1.379731
C22	H33	1.080864
C23	H34	1.081103
C26	C28	1.514314
C29	H37	1.089132
C29	H38	1.088798
C29	H36	1.085524

Solvation input


CPCM Dielectric	-0.04690882Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01265482	Eh
Nuclear Repulsion	3252.84821913	Eh
Electronic Energy	-5325.86087395	Eh
One Electron Energy	-9325.84502558	Eh
Two Electron Energy	3999.98415163	Eh
Potential Energy	-4139.18445293	Eh
Kinetic Energy	2066.17179812	Eh
Virial Ratio	2.00331088
Dispersion correction	-0.020634539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78647	-22.07295	1.71352
y	-1.11708	0.20815	-0.90893
z	-7.97169	9.38220	1.41051
μ [Debye]			6.09600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01265482	Eh
Final Single Point Energy	-2073.03328936
CPCM Dielectric	-0.04690882	Eh
Nuclear Repulsion	3252.84821913	Eh
Dispersion correction	-0.020634539	Eh

Report data

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