tribenuron_CONF38_water

Title:	tribenuron_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425935
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF38_water
S	1.854505	-0.283673	-1.544983
O	2.263552	-1.257513	-2.534473
O	1.948022	1.133157	-1.854073
O	2.826763	2.725120	0.708194
O	0.461822	-2.702684	-0.702815
O	0.843411	1.726929	0.988214
O	-5.578378	0.009982	0.976057
N	0.250170	-0.505580	-1.168325
N	-1.579258	-1.748090	-0.367167
N	-1.976794	0.558135	-0.502008
N	-3.605850	-0.908932	0.313557
N	-4.025959	1.413126	0.240221
C	2.747993	-0.584049	-0.046082
C	2.820028	0.407211	0.932846
C	3.435289	-1.779890	0.090453
C	3.593354	0.174697	2.060366
C	-0.235479	-1.710547	-0.743224
C	4.187752	-2.004219	1.232979
C	4.265683	-1.029722	2.213707
C	2.041757	1.682611	0.860795
C	-2.404576	-0.656092	-0.186057
C	-2.127987	-3.062174	-0.025610
C	-2.814976	1.565915	-0.259310
C	-4.366149	0.152494	0.494852
C	-2.342713	2.931342	-0.599542
C	2.205337	4.015392	0.646551
C	-6.057011	-1.299377	1.286383
H	-0.364935	0.323987	-1.062173
H	3.398504	-2.532770	-0.683384
H	3.664047	0.932395	2.829796
H	4.718575	-2.939034	1.346613
H	4.857651	-1.199901	3.102401
H	-2.273009	-3.160388	1.047834
H	-3.077723	-3.209492	-0.529774
H	-1.445545	-3.833612	-0.356371
H	-3.002594	3.692359	-0.193427
H	-1.330643	3.090948	-0.229811
H	-2.310064	3.045335	-1.684832
H	3.012081	4.724540	0.491785
H	1.506144	4.073204	-0.186508
H	1.689409	4.248236	1.576608
H	-5.448653	-1.774604	2.054688
H	-6.087889	-1.932512	0.400805
H	-7.066177	-1.158356	1.662359

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	C13	1.770664
S1	N8	1.662830
S1	O3	1.453165
S1	O2	1.447333
O4	C26	1.433448
O4	C20	1.313905
O5	C17	1.213341
O6	C20	1.205916
O7	C27	1.428220
O7	C24	1.312009
N8	C17	1.366935
N8	H28	1.038173
N9	C22	1.464439
N9	C17	1.395912
N9	C21	1.380728
N10	C23	1.333069
N10	C21	1.325583
N11	C21	1.325368
N11	C24	1.318161
N12	C24	1.330323
N12	C23	1.318846
C13	C14	1.395022
C13	C15	1.386021
C14	C20	1.495842
C14	C16	1.386866
C15	C18	1.386322
C15	H29	1.080280
C16	C19	1.387863
C16	H30	1.082186
C18	C19	1.384755
C18	H31	1.081002
C19	H32	1.081279
C22	H33	1.087639
C22	H34	1.085303
C22	H35	1.081779
C23	C25	1.484312
C25	H38	1.091748
C25	H37	1.089248
C25	H36	1.086057
C26	H40	1.089128
C26	H41	1.088763
C26	H39	1.085209
C27	H42	1.089143
C27	H43	1.089065
C27	H44	1.086122

Solvation input


CPCM Dielectric	-0.05145726Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.33907857	Eh
Nuclear Repulsion	2859.64040383	Eh
Electronic Energy	-4564.97948240	Eh
One Electron Energy	-8023.13896961	Eh
Two Electron Energy	3458.15948721	Eh
Potential Energy	-3404.51578977	Eh
Kinetic Energy	1699.17671121	Eh
Virial Ratio	2.00362668
Dispersion correction	-0.024002938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.05445	8.25133	-0.80312
y	2.73822	-2.63542	0.10280
z	9.14699	-6.42227	2.72471
μ [Debye]			7.22499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33907857	Eh
Final Single Point Energy	-1705.36308151
CPCM Dielectric	-0.05145726	Eh
Nuclear Repulsion	2859.64040383	Eh
Dispersion correction	-0.024002938	Eh

Report data

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