tritosulfuron_CONF9_water

Title:	tritosulfuron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426920
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_CONF9_water
S	2.466060	0.949172	-1.326323
F	1.172520	0.429136	1.439948
F	2.309407	-0.340858	3.076595
F	2.948414	1.456466	2.108330
F	-6.154569	-0.355496	-0.380289
F	-5.206443	-2.249150	0.013892
F	-5.502928	-0.839308	1.612738
O	2.977502	0.972874	-2.679038
O	2.461782	2.176673	-0.556340
O	1.172000	-1.527379	-2.363526
O	-2.382351	2.674006	0.671298
N	0.864374	0.485399	-1.356234
N	-0.871116	-1.060651	-1.529391
N	-2.971886	-1.020942	-0.633443
N	-1.575173	0.857910	-0.433964
N	-3.730021	0.911420	0.492216
C	3.325161	-0.351105	-0.449498
C	3.256917	-0.566036	0.936690
C	4.133860	-1.151607	-1.243202
C	4.024232	-1.585462	1.481021
C	2.420832	0.251965	1.886789
C	4.887962	-2.168457	-0.678127
C	4.834798	-2.382048	0.683956
C	0.451282	-0.739759	-1.792060
C	-1.825398	-0.374883	-0.841857
C	-3.855379	-0.314062	0.035100
C	-2.548363	1.460097	0.228410
C	-5.195601	-0.960123	0.322680
C	-1.122077	3.325195	0.465858
H	4.188470	-0.992251	-2.309017
H	4.002919	-1.776543	2.543584
H	0.188562	1.081289	-0.860536
H	5.511828	-2.784569	-1.310765
H	5.419816	-3.168953	1.139752
H	-1.141094	-1.986374	-1.842629
H	-1.234203	4.314158	0.899210
H	-0.891084	3.416534	-0.594624
H	-0.322067	2.792864	0.978184

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	1.788183
S1	N12	1.667746
S1	O9	1.449017
S1	O8	1.446365
F2	C21	1.337662
F3	C21	1.333976
F4	C21	1.333509
F5	C28	1.333926
F6	C28	1.325541
F7	C28	1.331652
O10	C24	1.210931
O11	C29	1.433368
O11	C27	1.302799
N12	C24	1.364405
N12	H32	1.028359
N13	C24	1.385894
N13	C25	1.361483
N13	H35	1.013888
N14	C25	1.332390
N14	C26	1.314226
N15	C25	1.322410
N15	C27	1.322296
N16	C27	1.329269
N16	C26	1.313954
C17	C18	1.404411
C17	C19	1.387358
C18	C21	1.506935
C18	C20	1.387191
C19	C22	1.386349
C19	H30	1.079045
C20	C23	1.388121
C20	H31	1.079818
C22	C23	1.379753
C22	H33	1.081219
C23	H34	1.081303
C26	C28	1.515352
C29	H37	1.089184
C29	H38	1.088977
C29	H36	1.085548

Solvation input


CPCM Dielectric	-0.04689350Eh
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	-2073.01157024	Eh
Nuclear Repulsion	3289.78104649	Eh
Electronic Energy	-5362.79261673	Eh
One Electron Energy	-9399.59705162	Eh
Two Electron Energy	4036.80443489	Eh
Potential Energy	-4139.16899337	Eh
Kinetic Energy	2066.15742312	Eh
Virial Ratio	2.00331734
Dispersion correction	-0.021277504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.35102	-23.05633	1.29469
y	2.63959	-3.95888	-1.31929
z	-8.55849	9.44249	0.88400
μ [Debye]			5.20802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01157024	Eh
Final Single Point Energy	-2073.03284775
CPCM Dielectric	-0.0468935	Eh
Nuclear Repulsion	3289.78104649	Eh
Dispersion correction	-0.021277504	Eh

Report data

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