tritosulfuron_CONF25_water

Title:	tritosulfuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426927
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_CONF25_water
S	1.977673	0.037491	1.538758
F	1.295376	1.280238	-1.170329
F	2.933083	2.618118	-0.745497
F	2.769980	1.683330	-2.661855
F	-4.274072	2.568025	-0.045495
F	-2.939409	2.208778	1.604343
F	-2.142927	2.565862	-0.361753
O	1.800883	1.473096	1.609772
O	2.278997	-0.695208	2.750195
O	1.155635	-2.708702	0.844093
O	-5.314333	-1.891957	-1.006256
N	0.536213	-0.528046	0.914773
N	-0.962225	-2.202105	0.277016
N	-2.023939	-0.131863	0.273236
N	-3.139603	-2.098092	-0.366921
N	-4.277896	-0.031783	-0.386202
C	3.227978	-0.374102	0.333790
C	3.436313	0.316085	-0.871129
C	4.066649	-1.416743	0.699081
C	4.501459	-0.071166	-1.671479
C	2.602635	1.476508	-1.354016
C	5.122168	-1.788367	-0.118380
C	5.341202	-1.111682	-1.300780
C	0.308243	-1.855738	0.699359
C	-2.069376	-1.440731	0.057948
C	-3.161966	0.494288	0.034270
C	-4.206195	-1.356254	-0.577303
C	-3.138386	1.984457	0.305378
C	-5.359872	-3.299051	-1.263634
H	3.913881	-1.948372	1.625782
H	4.698147	0.438933	-2.602916
H	-0.219378	0.149041	0.759110
H	5.766999	-2.602300	0.181570
H	6.163597	-1.385650	-1.946777
H	-1.076820	-3.194251	0.103202
H	-5.178849	-3.871362	-0.355619
H	-4.639423	-3.582528	-2.028509
H	-6.365810	-3.494672	-1.621483

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	1.784550
S1	N12	1.669430
S1	O8	1.448192
S1	O9	1.447489
F2	C21	1.334612
F3	C21	1.335202
F4	C21	1.334624
F5	C28	1.324178
F6	C28	1.333125
F7	C28	1.331929
O10	C24	1.211020
O11	C29	1.431164
O11	C27	1.303437
N12	C24	1.364236
N12	H32	1.026448
N13	C24	1.382907
N13	C25	1.361420
N13	H35	1.013754
N14	C25	1.327234
N14	C26	1.320710
N15	C25	1.325905
N15	C27	1.316132
N16	C27	1.340106
N16	C26	1.303398
C17	C18	1.404134
C17	C19	1.387050
C18	C21	1.508238
C18	C20	1.387465
C19	C22	1.385809
C19	H30	1.079232
C20	C23	1.387537
C20	H31	1.080029
C22	C23	1.379836
C22	H33	1.080863
C23	H34	1.081066
C26	C28	1.514813
C29	H36	1.088485
C29	H37	1.088320
C29	H38	1.085465

Solvation input


CPCM Dielectric	-0.04906597Eh
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	-2073.01175779	Eh
Nuclear Repulsion	3278.44800589	Eh
Electronic Energy	-5351.45976368	Eh
One Electron Energy	-9378.58359595	Eh
Two Electron Energy	4027.12383227	Eh
Potential Energy	-4139.17873974	Eh
Kinetic Energy	2066.16698195	Eh
Virial Ratio	2.00331279
Dispersion correction	-0.019389971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87637	-5.10079	-0.22442
y	-30.31047	26.90769	-3.40278
z	-2.34119	-0.20282	-2.54401
μ [Debye]			10.81423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01175779	Eh
Final Single Point Energy	-2073.03114776
CPCM Dielectric	-0.04906597	Eh
Nuclear Repulsion	3278.44800589	Eh
Dispersion correction	-0.019389971	Eh

Report data

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