tritosulfuron_CONF18_water

Title:	tritosulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426932
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_CONF18_water
S	2.535965	0.009987	1.712109
F	0.907176	0.080111	-1.598774
F	1.757212	1.794990	-0.605441
F	2.226016	1.402568	-2.650682
F	-5.660049	-1.540568	-0.218769
F	-6.031409	0.461313	-0.915091
F	-4.911138	-0.910704	-2.135365
O	2.636779	1.431984	1.965897
O	2.903847	-0.912965	2.765319
O	1.221990	-2.454046	0.866597
O	-2.395857	2.712012	1.040257
N	0.940705	-0.248008	1.302696
N	-0.823990	-1.576786	0.534479
N	-2.926786	-1.026842	-0.138487
N	-1.546634	0.612116	0.824495
N	-3.723790	1.175511	0.133491
C	3.463673	-0.451008	0.252090
C	3.195088	-0.032559	-1.060789
C	4.556616	-1.264168	0.514242
C	4.023818	-0.484271	-2.078049
C	2.021528	0.817245	-1.472016
C	5.386754	-1.681908	-0.514340
C	5.112996	-1.300725	-1.812024
C	0.502171	-1.481255	0.906122
C	-1.785067	-0.620833	0.405602
C	-3.831915	-0.075936	-0.238471
C	-2.537069	1.472251	0.665801
C	-5.133565	-0.512210	-0.882279
C	-1.147356	3.136509	1.601873
H	4.773381	-1.588998	1.520727
H	3.830746	-0.203594	-3.103101
H	0.291415	0.546245	1.318937
H	6.233733	-2.314781	-0.290084
H	5.739822	-1.633384	-2.627420
H	-1.091478	-2.503225	0.220694
H	-1.271726	4.192949	1.818473
H	-0.332366	3.004945	0.891501
H	-0.927232	2.600060	2.523691

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	1.790199
S1	N12	1.667044
S1	O8	1.447980
S1	O9	1.447905
F2	C21	1.342093
F3	C21	1.332967
F4	C21	1.331793
F5	C28	1.332273
F6	C28	1.324744
F7	C28	1.333603
O10	C24	1.210795
O11	C29	1.433306
O11	C27	1.302753
N12	C24	1.367655
N12	H32	1.026002
N13	C24	1.380561
N13	C25	1.361662
N13	H35	1.014051
N14	C25	1.328307
N14	C26	1.316616
N15	C25	1.323815
N15	C27	1.321354
N16	C27	1.334060
N16	C26	1.310025
C17	C18	1.403883
C17	C19	1.387255
C18	C21	1.506160
C18	C20	1.387680
C19	C22	1.386224
C19	H30	1.079590
C20	C23	1.386966
C20	H31	1.080180
C22	C23	1.379938
C22	H33	1.080830
C23	H34	1.080946
C26	C28	1.516284
C29	H37	1.089103
C29	H38	1.089027
C29	H36	1.085564

Solvation input


CPCM Dielectric	-0.04764118Eh
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	-2073.01133011	Eh
Nuclear Repulsion	3314.78643195	Eh
Electronic Energy	-5387.79776205	Eh
One Electron Energy	-9449.71404521	Eh
Two Electron Energy	4061.91628316	Eh
Potential Energy	-4139.16391443	Eh
Kinetic Energy	2066.15258432	Eh
Virial Ratio	2.00331957
Dispersion correction	-0.021656274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.98546	-25.38313	1.60233
y	0.81793	-0.64067	0.17726
z	9.71237	-11.04244	-1.33007
μ [Debye]			5.31227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01133011	Eh
Final Single Point Energy	-2073.03298638
CPCM Dielectric	-0.04764118	Eh
Nuclear Repulsion	3314.78643195	Eh
Dispersion correction	-0.021656274	Eh

Report data

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