tritosulfuron_CONF9_octanol

Title:	tritosulfuron_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426942
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_octanol
S	2.451547	0.933915	-1.302798
F	1.234441	0.461698	1.501009
F	2.397959	-0.317057	3.112967
F	3.036612	1.471242	2.127704
F	-6.186498	-0.337290	-0.409016
F	-5.241532	-2.235336	-0.021000
F	-5.535418	-0.827281	1.582220
O	2.944486	0.960393	-2.660695
O	2.442253	2.155415	-0.525905
O	1.144451	-1.533834	-2.382638
O	-2.388595	2.662721	0.681882
N	0.857871	0.446719	-1.306818
N	-0.901132	-1.058951	-1.555228
N	-3.010029	-1.005032	-0.678077
N	-1.587738	0.846378	-0.425058
N	-3.746861	0.910291	0.486048
C	3.331915	-0.357573	-0.436367
C	3.300099	-0.556480	0.954062
C	4.118880	-1.166996	-1.241893
C	4.083259	-1.568538	1.489297
C	2.490559	0.273131	1.919104
C	4.888085	-2.177107	-0.685603
C	4.872704	-2.373573	0.679987
C	0.432195	-0.754004	-1.796169
C	-1.852145	-0.373754	-0.864376
C	-3.884616	-0.304559	0.007619
C	-2.561011	1.453380	0.232848
C	-5.229101	-0.946427	0.291871
C	-1.132571	3.315827	0.464638
H	4.144033	-1.017328	-2.311069
H	4.092028	-1.746678	2.554737
H	0.178426	1.048339	-0.824626
H	5.494743	-2.799996	-1.328298
H	5.471374	-3.153594	1.130117
H	-1.184062	-1.972462	-1.893371
H	-1.247856	4.311069	0.883470
H	-0.903016	3.394844	-0.597535
H	-0.327120	2.797495	0.983149

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	1.787090
S1	N12	1.666487
S1	O9	1.447657
S1	O8	1.444844
F2	C21	1.337233
F3	C21	1.334993
F4	C21	1.333101
F5	C28	1.333754
F6	C28	1.326397
F7	C28	1.331550
O10	C24	1.208052
O11	C29	1.432250
O11	C27	1.301485
N12	C24	1.364698
N12	H32	1.027668
N13	C24	1.388815
N13	C25	1.360587
N13	H35	1.014343
N14	C25	1.331884
N14	C26	1.313676
N15	C25	1.323493
N15	C27	1.322328
N16	C27	1.328644
N16	C26	1.312909
C17	C18	1.404945
C17	C19	1.386850
C18	C21	1.508282
C18	C20	1.387111
C19	C22	1.386167
C19	H30	1.079894
C20	C23	1.387908
C20	H31	1.080265
C22	C23	1.379736
C22	H33	1.081241
C23	H34	1.081414
C26	C28	1.516718
C29	H37	1.089564
C29	H38	1.089162
C29	H36	1.085918

Solvation input


CPCM Dielectric	-0.03930476Eh
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	-2073.01635100	Eh
Nuclear Repulsion	3282.36908499	Eh
Electronic Energy	-5355.38543598	Eh
One Electron Energy	-9384.85568427	Eh
Two Electron Energy	4029.47024828	Eh
Potential Energy	-4139.18963778	Eh
Kinetic Energy	2066.17328679	Eh
Virial Ratio	2.00331195
Dispersion correction	-0.021119104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.21517	-22.91263	1.30255
y	2.49603	-3.72072	-1.22468
z	-8.63182	9.38312	0.75130
μ [Debye]			4.92934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.016351	Eh
Final Single Point Energy	-2073.0374701
CPCM Dielectric	-0.03930476	Eh
Nuclear Repulsion	3282.36908499	Eh
Dispersion correction	-0.021119104	Eh

Report data

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