tritosulfuron_CONF1_octanol

Title:	tritosulfuron_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426963
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_CONF1_octanol
S	2.421649	0.120251	1.553005
F	2.584615	1.339581	-2.866509
F	1.406114	1.299950	-1.088205
F	3.280558	2.363859	-1.120297
F	-5.470685	-0.290475	-1.908040
F	-5.495684	-2.002585	-0.603168
F	-6.317605	-0.128146	0.062535
O	2.448789	1.567832	1.529482
O	2.825427	-0.581556	2.751287
O	1.096351	-2.524353	1.173186
O	-2.444822	2.651778	0.690222
N	0.836632	-0.267160	1.210615
N	-0.936014	-1.682449	0.681047
N	-3.081186	-1.205931	0.067744
N	-1.626370	0.531823	0.685234
N	-3.836222	1.027832	0.074246
C	3.362124	-0.542510	0.184485
C	3.396341	0.008953	-1.107417
C	4.117382	-1.666089	0.486052
C	4.196399	-0.605094	-2.060460
C	2.662923	1.256360	-1.536306
C	4.915325	-2.257946	-0.481134
C	4.951022	-1.728657	-1.754632
C	0.396478	-1.547934	1.044043
C	-1.899442	-0.745680	0.475196
C	-3.977857	-0.263638	-0.113614
C	-2.621704	1.378919	0.483876
C	-5.336977	-0.687369	-0.640973
C	-1.165841	3.116748	1.137833
H	4.097588	-2.091261	1.478081
H	4.249060	-0.211110	-3.064747
H	0.172458	0.505377	1.085378
H	5.500430	-3.131390	-0.228311
H	5.564985	-2.180494	-2.521820
H	-1.224008	-2.642157	0.525999
H	-0.884335	2.656111	2.084435
H	-1.280738	4.187527	1.278647
H	-0.395836	2.932143	0.389765

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	1.787902
S1	N12	1.667212
S1	O8	1.448026
S1	O9	1.446184
F2	C21	1.335102
F3	C21	1.335014
F4	C21	1.334575
F5	C28	1.334489
F6	C28	1.325296
F7	C28	1.330145
O10	C24	1.208261
O11	C29	1.432601
O11	C27	1.301551
N12	C24	1.364501
N12	H32	1.026462
N13	C24	1.387586
N13	C25	1.359450
N13	H35	1.013913
N14	C25	1.332054
N14	C26	1.313326
N15	C25	1.323140
N15	C27	1.322424
N16	C27	1.328952
N16	C26	1.312725
C17	C18	1.405095
C17	C19	1.387007
C18	C21	1.509262
C18	C20	1.387601
C19	C22	1.386527
C19	H30	1.079483
C20	C23	1.387581
C20	H31	1.080087
C22	C23	1.379572
C22	H33	1.081282
C23	H34	1.081520
C26	C28	1.518177
C29	H36	1.089719
C29	H38	1.089308
C29	H37	1.086093

Solvation input


CPCM Dielectric	-0.03930089Eh
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	-2073.01659686	Eh
Nuclear Repulsion	3266.19772272	Eh
Electronic Energy	-5339.21431958	Eh
One Electron Energy	-9352.52118059	Eh
Two Electron Energy	4013.30686101	Eh
Potential Energy	-4139.18182070	Eh
Kinetic Energy	2066.16522384	Eh
Virial Ratio	2.00331599
Dispersion correction	-0.020818437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03245	-22.65771	1.37474
y	-2.34489	1.69929	-0.64559
z	8.01136	-9.33652	-1.32516
μ [Debye]			5.12331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01659686	Eh
Final Single Point Energy	-2073.0374153
CPCM Dielectric	-0.03930089	Eh
Nuclear Repulsion	3266.19772272	Eh
Dispersion correction	-0.020818437	Eh

Report data

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