tritosulfuron_CONF6_water

Title:	tritosulfuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426923
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_CONF6_water
S	2.275415	0.490821	-1.535803
F	3.050829	0.625448	2.973816
F	3.473993	2.050423	1.435667
F	1.622880	0.942247	1.418363
F	-5.538586	-1.231626	1.691634
F	-6.425807	0.107829	0.258559
F	-5.781885	-1.848875	-0.354730
O	2.517437	0.117943	-2.913494
O	2.341998	1.889610	-1.164071
O	0.952517	-2.155051	-1.710507
O	-2.478916	2.700363	0.335864
N	0.731551	0.023891	-1.115141
N	-1.056366	-1.468366	-0.954793
N	-3.216940	-1.137268	-0.299956
N	-1.706285	0.660976	-0.305794
N	-3.928916	1.012139	0.365299
C	3.367222	-0.474825	-0.506798
C	3.599744	-0.232434	0.856970
C	4.048061	-1.487923	-1.165065
C	4.530243	-1.023773	1.514017
C	2.932525	0.852318	1.664287
C	4.968853	-2.270614	-0.486013
C	5.211640	-2.035039	0.851577
C	0.268512	-1.247083	-1.293347
C	-2.012501	-0.610463	-0.505193
C	-4.104774	-0.266325	0.128037
C	-2.688884	1.432030	0.124246
C	-5.486459	-0.815455	0.424204
C	-1.175234	3.242396	0.086115
H	3.875080	-1.677010	-2.213529
H	4.742608	-0.862822	2.560618
H	0.098301	0.739853	-0.738609
H	5.491549	-3.056054	-1.013193
H	5.931232	-2.632868	1.393190
H	-1.356783	-2.427848	-1.085227
H	-0.889290	3.115753	-0.957150
H	-0.429009	2.786998	0.735312
H	-1.254225	4.300810	0.313630

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	1.784199
S1	N12	1.666882
S1	O9	1.448872
S1	O8	1.447634
F2	C21	1.334291
F3	C21	1.334508
F4	C21	1.335566
F5	C28	1.335026
F6	C28	1.327504
F7	C28	1.327393
O10	C24	1.210905
O11	C29	1.433793
O11	C27	1.302896
N12	C24	1.364382
N12	H32	1.027319
N13	C24	1.385239
N13	C25	1.361004
N13	H35	1.013839
N14	C25	1.330533
N14	C26	1.315283
N15	C25	1.322908
N15	C27	1.320969
N16	C27	1.331200
N16	C26	1.312132
C17	C18	1.404522
C17	C19	1.386804
C18	C21	1.507856
C18	C20	1.386996
C19	C22	1.386209
C19	H30	1.079330
C20	C23	1.387727
C20	H31	1.079990
C22	C23	1.379706
C22	H33	1.080762
C23	H34	1.080998
C26	C28	1.516018
C29	H36	1.089130
C29	H37	1.088897
C29	H38	1.085469

Solvation input


CPCM Dielectric	-0.04696150Eh
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	-2073.01275526	Eh
Nuclear Repulsion	3251.95803983	Eh
Electronic Energy	-5324.97079509	Eh
One Electron Energy	-9324.07144423	Eh
Two Electron Energy	3999.10064914	Eh
Potential Energy	-4139.17546876	Eh
Kinetic Energy	2066.16271350	Eh
Virial Ratio	2.00331534
Dispersion correction	-0.020596351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07741	-22.47002	1.60739
y	-0.29126	-0.65435	-0.94561
z	-7.81365	9.10634	1.29269
μ [Debye]			5.76765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01275526	Eh
Final Single Point Energy	-2073.03335161
CPCM Dielectric	-0.0469615	Eh
Nuclear Repulsion	3251.95803983	Eh
Dispersion correction	-0.020596351	Eh

Report data

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