tribenuron_CONF37_water

Title:	tribenuron_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425936
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_CONF37_water
S	1.854474	-0.296644	-1.560787
O	2.272201	-1.275421	-2.541746
O	1.944621	1.118365	-1.879278
O	2.796827	2.729792	0.675993
O	0.466439	-2.710729	-0.692466
O	0.816861	1.725619	0.958171
O	-5.536774	0.034233	1.052320
N	0.249065	-0.520942	-1.189760
N	-1.572977	-1.753127	-0.356487
N	-1.977230	0.548271	-0.534286
N	-3.581226	-0.899382	0.361027
N	-4.006234	1.420048	0.241707
C	2.739819	-0.583432	-0.054422
C	2.798963	0.413603	0.919403
C	3.431038	-1.775464	0.094891
C	3.563468	0.190879	2.054921
C	-0.232220	-1.719950	-0.743472
C	4.174696	-1.989918	1.245005
C	4.239693	-1.009643	2.220928
C	2.015682	1.685182	0.834217
C	-2.394474	-0.657897	-0.177294
C	-2.115886	-3.061938	0.012899
C	-2.809072	1.561571	-0.292845
C	-4.337927	0.165698	0.536050
C	-2.343833	2.918383	-0.674773
C	2.170121	4.016934	0.603618
C	-6.004418	-1.266604	1.411314
H	-0.369533	0.307885	-1.097884
H	3.403365	-2.533100	-0.674675
H	3.623697	0.953270	2.820641
H	4.708390	-2.921815	1.368708
H	4.824330	-1.172309	3.115872
H	-1.448299	-3.839150	-0.334467
H	-2.227347	-3.152231	1.091131
H	-3.081846	-3.208013	-0.459615
H	-2.303336	2.998570	-1.762627
H	-3.009727	3.688121	-0.295933
H	-1.335029	3.094897	-0.303172
H	2.974434	4.728538	0.447540
H	1.474090	4.066400	-0.232595
H	1.649453	4.253464	1.530067
H	-7.003470	-1.116394	1.810110
H	-5.374977	-1.719559	2.176109
H	-6.057652	-1.924070	0.544748

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	1.770655
S1	N8	1.662922
S1	O3	1.453208
S1	O2	1.447336
O4	C26	1.433434
O4	C20	1.313938
O5	C17	1.213412
O6	C20	1.205890
O7	C27	1.428196
O7	C24	1.311889
N8	C17	1.366905
N8	H28	1.038296
N9	C22	1.464303
N9	C17	1.395882
N9	C21	1.380759
N10	C23	1.333054
N10	C21	1.325284
N11	C21	1.325324
N11	C24	1.318190
N12	C24	1.330433
N12	C23	1.318701
C13	C14	1.394959
C13	C15	1.386008
C14	C20	1.495894
C14	C16	1.386894
C15	C18	1.386283
C15	H29	1.080282
C16	C19	1.387837
C16	H30	1.082217
C18	C19	1.384771
C18	H31	1.081001
C19	H32	1.081289
C22	H34	1.087732
C22	H35	1.085212
C22	H33	1.081848
C23	C25	1.484337
C25	H36	1.091557
C25	H38	1.089463
C25	H37	1.086016
C26	H40	1.089109
C26	H41	1.088738
C26	H39	1.085200
C27	H43	1.089163
C27	H44	1.089051
C27	H42	1.086143

Solvation input


CPCM Dielectric	-0.05143796Eh
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	-1705.33902641	Eh
Nuclear Repulsion	2862.43058520	Eh
Electronic Energy	-4567.76961161	Eh
One Electron Energy	-8028.71010214	Eh
Two Electron Energy	3460.94049053	Eh
Potential Energy	-3404.51722940	Eh
Kinetic Energy	1699.17820299	Eh
Virial Ratio	2.00362577
Dispersion correction	-0.024080078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.04659	8.23114	-0.81545
y	2.83316	-2.70226	0.13090
z	9.29573	-6.53965	2.75608
μ [Debye]			7.31316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33902641	Eh
Final Single Point Energy	-1705.36310649
CPCM Dielectric	-0.05143796	Eh
Nuclear Repulsion	2862.4305852	Eh
Dispersion correction	-0.024080078	Eh

Report data

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