tritosulfuron_CONF5_octanol

Title:	tritosulfuron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426946
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_CONF5_octanol
S	2.314707	0.553305	-1.530535
F	2.917923	0.512940	3.015467
F	3.362556	1.989238	1.533344
F	1.525965	0.858156	1.432727
F	-5.708770	-0.657952	1.749308
F	-6.337402	-0.161174	-0.248563
F	-5.545067	-2.117860	0.174931
O	2.618072	0.233078	-2.906970
O	2.356314	1.931658	-1.091961
O	0.994771	-2.097388	-1.831267
O	-2.466385	2.699161	0.322046
N	0.756708	0.067802	-1.191211
N	-1.020558	-1.432880	-1.067413
N	-3.157235	-1.145742	-0.326249
N	-1.679697	0.680013	-0.367593
N	-3.878440	0.981836	0.391197
C	3.361877	-0.455845	-0.494757
C	3.533202	-0.273503	0.887299
C	4.071588	-1.439705	-1.166518
C	4.432212	-1.096817	1.549477
C	2.831046	0.778741	1.709669
C	4.963003	-2.252042	-0.483331
C	5.143436	-2.078048	0.873294
C	0.306266	-1.202498	-1.401004
C	-1.969682	-0.594758	-0.571796
C	-4.040261	-0.298510	0.148235
C	-2.660755	1.430164	0.106687
C	-5.426599	-0.828514	0.458172
C	-1.183060	3.268550	0.039165
H	3.943346	-1.579609	-2.229428
H	4.596458	-0.984345	2.611112
H	0.108468	0.771564	-0.817940
H	5.510254	-3.013361	-1.021716
H	5.837706	-2.701554	1.419768
H	-1.321325	-2.390603	-1.210522
H	-1.278217	4.325052	0.272320
H	-0.919883	3.153109	-1.011946
H	-0.409626	2.829215	0.667905

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	1.785437
S1	N12	1.666798
S1	O9	1.447044
S1	O8	1.445389
F2	C21	1.335405
F3	C21	1.333753
F4	C21	1.336503
F5	C28	1.332570
F6	C28	1.332058
F7	C28	1.325396
O10	C24	1.208302
O11	C29	1.432183
O11	C27	1.301734
N12	C24	1.364028
N12	H32	1.027048
N13	C24	1.387379
N13	C25	1.359750
N13	H35	1.013989
N14	C25	1.331976
N14	C26	1.312506
N15	C25	1.323190
N15	C27	1.322930
N16	C27	1.328420
N16	C26	1.313203
C17	C18	1.404521
C17	C19	1.386699
C18	C21	1.508818
C18	C20	1.387280
C19	C22	1.386094
C19	H30	1.079721
C20	C23	1.387760
C20	H31	1.080137
C22	C23	1.379587
C22	H33	1.081179
C23	H34	1.081390
C26	C28	1.516212
C29	H37	1.089689
C29	H38	1.089279
C29	H36	1.086100

Solvation input


CPCM Dielectric	-0.03938832Eh
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	-2073.01721823	Eh
Nuclear Repulsion	3258.54000407	Eh
Electronic Energy	-5331.55722231	Eh
One Electron Energy	-9337.25372699	Eh
Two Electron Energy	4005.69650468	Eh
Potential Energy	-4139.19917634	Eh
Kinetic Energy	2066.18195810	Eh
Virial Ratio	2.00330816
Dispersion correction	-0.020695137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.10635	-22.56489	1.54146
y	0.02538	-1.01844	-0.99306
z	-8.32491	9.41934	1.09443
μ [Debye]			5.42782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01721823	Eh
Final Single Point Energy	-2073.03791337
CPCM Dielectric	-0.03938832	Eh
Nuclear Repulsion	3258.54000407	Eh
Dispersion correction	-0.020695137	Eh

Report data

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