tritosulfuron_CONF22_water

Title:	tritosulfuron_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426929
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_CONF22_water
S	1.958111	-0.739581	1.756969
F	1.077711	0.434267	-1.582044
F	1.363468	1.770150	0.085035
F	2.296614	2.179876	-1.792688
F	-4.094873	2.161322	1.454809
F	-2.007885	1.861595	1.886265
F	-2.597223	2.959014	0.129224
O	1.755097	0.479579	2.511122
O	2.257983	-1.958279	2.478505
O	1.248035	-2.795674	-0.215991
O	-4.980160	-0.877348	-2.114755
N	0.550317	-0.946085	0.895905
N	-0.828744	-2.032930	-0.645241
N	-1.852147	-0.108141	0.160298
N	-2.902471	-1.497751	-1.416925
N	-3.985372	0.451811	-0.646063
C	3.234801	-0.511651	0.524023
C	3.189995	0.392932	-0.550506
C	4.376610	-1.264413	0.754136
C	4.307664	0.499646	-1.365700
C	1.980656	1.198935	-0.949439
C	5.487186	-1.129924	-0.065323
C	5.452077	-0.246653	-1.124164
C	0.389496	-1.971897	0.006505
C	-1.888494	-1.178054	-0.627176
C	-2.924779	0.653302	0.087262
C	-3.920931	-0.660676	-1.387258
C	-2.906749	1.923782	0.912143
C	-5.033209	-2.031381	-2.959413
H	4.417592	-1.965441	1.574337
H	4.303557	1.171812	-2.211104
H	-0.200950	-0.254524	1.011981
H	6.368463	-1.723825	0.131708
H	6.306925	-0.133232	-1.776007
H	-0.914264	-2.817388	-1.281792
H	-4.242769	-2.006933	-3.707672
H	-5.999833	-1.984466	-3.451178
H	-4.964326	-2.948944	-2.377869

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	1.789426
S1	N12	1.663117
S1	O8	1.447865
S1	O9	1.447675
F2	C21	1.341721
F3	C21	1.333171
F4	C21	1.331594
F5	C28	1.327611
F6	C28	1.326928
F7	C28	1.334344
O10	C24	1.210455
O11	C29	1.431102
O11	C27	1.303136
N12	C24	1.367182
N12	H32	1.027683
N13	C24	1.382970
N13	C25	1.361694
N13	H35	1.013847
N14	C25	1.328966
N14	C26	1.317448
N15	C25	1.324409
N15	C27	1.318649
N16	C27	1.338339
N16	C26	1.305075
C17	C18	1.405308
C17	C19	1.386842
C18	C21	1.507080
C18	C20	1.387484
C19	C22	1.386715
C19	H30	1.079745
C20	C23	1.387438
C20	H31	1.080061
C22	C23	1.379328
C22	H33	1.080828
C23	H34	1.080985
C26	C28	1.514884
C29	H36	1.088708
C29	H38	1.088513
C29	H37	1.085539

Solvation input


CPCM Dielectric	-0.04886472Eh
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	-2073.01095056	Eh
Nuclear Repulsion	3347.63396448	Eh
Electronic Energy	-5420.64491504	Eh
One Electron Energy	-9516.81620319	Eh
Two Electron Energy	4096.17128815	Eh
Potential Energy	-4139.17747095	Eh
Kinetic Energy	2066.16652038	Eh
Virial Ratio	2.00331262
Dispersion correction	-0.020772669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.25127	-8.04910	0.20217
y	-22.40414	20.99572	-1.40841
z	-11.43551	8.00480	-3.43071
μ [Debye]			9.44040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01095056	Eh
Final Single Point Energy	-2073.03172323
CPCM Dielectric	-0.04886472	Eh
Nuclear Repulsion	3347.63396448	Eh
Dispersion correction	-0.020772669	Eh

Report data

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