tribenuron_CONF5_water

Title:	tribenuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425927
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_CONF5_water
S	1.617157	-0.257172	-1.508214
O	1.989525	-1.174748	-2.563410
O	1.606461	1.172450	-1.770341
O	2.505691	2.665122	1.045829
O	0.488675	-2.728849	-0.500588
O	0.643661	1.435191	1.190499
O	-3.082164	2.372295	-0.757983
N	0.063631	-0.581930	-1.014120
N	-1.603585	-1.943974	-0.059773
N	-3.668372	-1.259488	0.680315
N	-2.285377	0.265997	-0.430843
N	-4.410344	0.942320	0.308115
C	2.659522	-0.570910	-0.107836
C	2.743271	0.350746	0.936543
C	3.470699	-1.694788	-0.138264
C	3.652654	0.118640	1.958650
C	-0.297775	-1.804964	-0.527820
C	4.360129	-1.921658	0.900627
C	4.449461	-1.017740	1.945601
C	1.837644	1.533202	1.052373
C	-2.543431	-0.939896	0.064363
C	-1.992518	-3.274112	0.415228
C	-4.569499	-0.284997	0.779971
C	-3.247147	1.159289	-0.286801
C	-5.856005	-0.614432	1.445550
C	1.751062	3.874698	1.194125
C	-1.850543	2.706558	-1.402709
H	-0.614243	0.193033	-0.959243
H	3.423108	-2.390078	-0.963697
H	3.732066	0.819834	2.778713
H	4.986257	-2.802716	0.882848
H	5.145611	-1.190304	2.754789
H	-2.092737	-3.289617	1.497832
H	-2.934953	-3.568112	-0.035636
H	-1.237755	-3.993080	0.125597
H	-5.712478	-1.342458	2.240884
H	-6.336846	0.274968	1.844209
H	-6.533507	-1.060616	0.713587
H	1.023547	3.982801	0.389762
H	1.241841	3.906249	2.156516
H	2.474348	4.681863	1.138807
H	-1.961011	3.737087	-1.727312
H	-1.668686	2.074078	-2.270858
H	-1.012825	2.637590	-0.709615

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	1.773701
S1	N8	1.662239
S1	O3	1.453494
S1	O2	1.447081
O4	C26	1.433363
O4	C20	1.314372
O5	C17	1.213593
O6	C20	1.205935
O7	C27	1.429788
O7	C24	1.311722
N8	C17	1.364886
N8	H28	1.031064
N9	C22	1.464978
N9	C17	1.394106
N9	C21	1.380903
N10	C23	1.331012
N10	C21	1.321752
N11	C21	1.328909
N11	C24	1.320500
N12	C23	1.324494
N12	C24	1.324397
C13	C14	1.395418
C13	C15	1.386375
C14	C20	1.493914
C14	C16	1.387643
C15	C18	1.386308
C15	H29	1.080293
C16	C19	1.387959
C16	H30	1.081888
C18	C19	1.384564
C18	H31	1.081025
C19	H32	1.081290
C22	H33	1.087343
C22	H34	1.085310
C22	H35	1.081882
C23	C25	1.485470
C25	H38	1.092639
C25	H36	1.087740
C25	H37	1.086816
C26	H39	1.089938
C26	H40	1.089265
C26	H41	1.085227
C27	H44	1.089453
C27	H43	1.089397
C27	H42	1.086076

Solvation input


CPCM Dielectric	-0.04987482Eh
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	-1705.33910143	Eh
Nuclear Repulsion	2892.35025360	Eh
Electronic Energy	-4597.68935503	Eh
One Electron Energy	-8088.10028837	Eh
Two Electron Energy	3490.41093334	Eh
Potential Energy	-3404.51874845	Eh
Kinetic Energy	1699.17964702	Eh
Virial Ratio	2.00362496
Dispersion correction	-0.024837408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.55879	7.63077	0.07198
y	2.97505	-2.34756	0.62748
z	9.25908	-6.86232	2.39676
μ [Debye]			6.30005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33910143	Eh
Final Single Point Energy	-1705.36393884
CPCM Dielectric	-0.04987482	Eh
Nuclear Repulsion	2892.3502536	Eh
Dispersion correction	-0.024837408	Eh

Report data

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