tribenuron_CONF36_water

Title:	tribenuron_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425937
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_CONF36_water
S	1.855816	-0.322362	-1.584109
O	2.288960	-1.309643	-2.549519
O	1.941970	1.088946	-1.919464
O	2.743720	2.735222	0.619381
O	0.475649	-2.722695	-0.663945
O	0.770259	1.719745	0.904305
O	-5.456795	0.079238	1.189116
N	0.247755	-0.550001	-1.225303
N	-1.562224	-1.762238	-0.338224
N	-1.979760	0.528966	-0.586809
N	-3.532704	-0.880259	0.448070
N	-3.968187	1.432142	0.254209
C	2.725161	-0.585342	-0.063855
C	2.762467	0.422794	0.899538
C	3.422025	-1.770866	0.109153
C	3.511199	0.218259	2.048951
C	-0.226039	-1.736134	-0.739418
C	4.150115	-1.966994	1.272371
C	4.193566	-0.975359	2.238171
C	1.970108	1.686832	0.789178
C	-2.375757	-0.660960	-0.159319
C	-2.093228	-3.062086	0.076773
C	-2.798769	1.552009	-0.342975
C	-4.283320	0.190666	0.613814
C	-2.351119	2.892501	-0.797290
C	2.105219	4.014917	0.521304
C	-5.904787	-1.207143	1.618024
H	-0.376373	0.277062	-1.160647
H	3.409190	-2.537481	-0.652148
H	3.553928	0.989778	2.806824
H	4.687729	-2.893965	1.415018
H	4.765541	-1.123896	3.143796
H	-3.089532	-3.198651	-0.330655
H	-1.459940	-3.850001	-0.309864
H	-2.135419	-3.145947	1.160849
H	-1.334661	3.089019	-0.457150
H	-2.335424	2.924477	-1.888098
H	-3.011058	3.675976	-0.436574
H	2.902832	4.729636	0.346167
H	1.404475	4.041143	-0.312921
H	1.586070	4.267020	1.445291
H	-6.888428	-1.044127	2.048668
H	-5.244775	-1.626934	2.375879
H	-5.987831	-1.899643	0.781602

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	1.770901
S1	N8	1.663256
S1	O3	1.453161
S1	O2	1.447188
O4	C26	1.433500
O4	C20	1.313936
O5	C17	1.212998
O6	C20	1.205809
O7	C27	1.428088
O7	C24	1.311652
N8	C17	1.366556
N8	H28	1.038147
N9	C22	1.464170
N9	C17	1.395360
N9	C21	1.380817
N10	C23	1.332985
N10	C21	1.324947
N11	C21	1.324968
N11	C24	1.318247
N12	C24	1.330371
N12	C23	1.318535
C13	C14	1.394939
C13	C15	1.386008
C14	C20	1.495929
C14	C16	1.386933
C15	C18	1.386239
C15	H29	1.080483
C16	C19	1.387859
C16	H30	1.082330
C18	C19	1.384918
C18	H31	1.081042
C19	H32	1.081377
C22	H35	1.088133
C22	H33	1.085020
C22	H34	1.082290
C23	C25	1.484490
C25	H37	1.091389
C25	H36	1.089725
C25	H38	1.086033
C26	H40	1.089799
C26	H41	1.089414
C26	H39	1.085211
C27	H43	1.089121
C27	H44	1.089061
C27	H42	1.086084

Solvation input


CPCM Dielectric	-0.05137105Eh
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	-1705.33888265	Eh
Nuclear Repulsion	2867.80067547	Eh
Electronic Energy	-4573.13955812	Eh
One Electron Energy	-8039.43538481	Eh
Two Electron Energy	3466.29582669	Eh
Potential Energy	-3404.52164219	Eh
Kinetic Energy	1699.18275954	Eh
Virial Ratio	2.00362299
Dispersion correction	-0.024226626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.06017	8.21845	-0.84172
y	2.99218	-2.81672	0.17546
z	9.46810	-6.68265	2.78544
μ [Debye]			7.40967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33888265	Eh
Final Single Point Energy	-1705.36310928
CPCM Dielectric	-0.05137105	Eh
Nuclear Repulsion	2867.80067547	Eh
Dispersion correction	-0.024226626	Eh

Report data

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