tritosulfuron_CONF15_octanol

Title:	tritosulfuron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426957
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_CONF15_octanol
S	2.502098	0.100264	1.628160
F	3.075772	2.391989	-1.022782
F	2.322486	1.409793	-2.767155
F	1.240494	1.260947	-0.934326
F	-4.974170	-1.453491	-1.764436
F	-5.786189	-1.514169	0.227895
F	-5.997704	0.264839	-0.965889
O	2.519766	1.547386	1.628764
O	3.003130	-0.620649	2.776038
O	1.167864	-2.540364	1.273285
O	-2.368633	2.654054	0.826466
N	0.897058	-0.288260	1.402624
N	-0.868547	-1.688111	0.818896
N	-2.974916	-1.188025	0.113492
N	-1.554434	0.531978	0.839104
N	-3.723553	1.047307	0.099180
C	3.333488	-0.534461	0.177652
C	3.262126	0.040031	-1.102793
C	4.108372	-1.663654	0.395711
C	3.985064	-0.552473	-2.127946
C	2.474491	1.279924	-1.447515
C	4.822789	-2.238259	-0.644527
C	4.760186	-1.681706	-1.905052
C	0.462693	-1.563759	1.184293
C	-1.817935	-0.742292	0.587995
C	-3.858541	-0.238218	-0.107401
C	-2.531366	1.385329	0.589559
C	-5.179511	-0.731392	-0.663815
C	-1.126917	3.112543	1.373159
H	4.165592	-2.107170	1.378407
H	3.957458	-0.138446	-3.125009
H	0.230292	0.485567	1.303510
H	5.421852	-3.118631	-0.457533
H	5.311329	-2.117407	-2.727282
H	-1.156471	-2.641606	0.629497
H	-0.915115	2.636949	2.329868
H	-1.253245	4.180659	1.522471
H	-0.304614	2.940857	0.680710

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	1.788312
S1	N12	1.666725
S1	O8	1.447230
S1	O9	1.445120
F2	C21	1.333651
F3	C21	1.334699
F4	C21	1.336590
F5	C28	1.332276
F6	C28	1.332646
F7	C28	1.324071
O10	C24	1.207867
O11	C29	1.432112
O11	C27	1.300873
N12	C24	1.365005
N12	H32	1.026260
N13	C24	1.386066
N13	C25	1.359863
N13	H35	1.013866
N14	C25	1.327568
N14	C26	1.315948
N15	C25	1.325237
N15	C27	1.320938
N16	C27	1.332682
N16	C26	1.308997
C17	C18	1.405231
C17	C19	1.386749
C18	C21	1.508820
C18	C20	1.387314
C19	C22	1.386599
C19	H30	1.079663
C20	C23	1.387683
C20	H31	1.079961
C22	C23	1.379345
C22	H33	1.081156
C23	H34	1.081506
C26	C28	1.515843
C29	H36	1.089193
C29	H38	1.088643
C29	H37	1.085875

Solvation input


CPCM Dielectric	-0.03909481Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01622329	Eh
Nuclear Repulsion	3285.41146489	Eh
Electronic Energy	-5358.42768818	Eh
One Electron Energy	-9390.91440961	Eh
Two Electron Energy	4032.48672143	Eh
Potential Energy	-4139.21327122	Eh
Kinetic Energy	2066.19704793	Eh
Virial Ratio	2.00330035
Dispersion correction	-0.021110741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75760	-22.59126	1.16634
y	-2.02340	1.54305	-0.48035
z	8.05701	-9.40380	-1.34679
μ [Debye]			4.69024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01622329	Eh
Final Single Point Energy	-2073.03733403
CPCM Dielectric	-0.03909481	Eh
Nuclear Repulsion	3285.41146489	Eh
Dispersion correction	-0.021110741	Eh

Report data

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