tribenuron_CONF25_water

Title:	tribenuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425947
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_CONF25_water
S	1.729105	-0.687652	-1.703956
O	2.149654	-1.823673	-2.497476
O	1.769774	0.643880	-2.286244
O	2.433121	2.750676	0.203786
O	0.469531	-2.803165	-0.122329
O	0.567802	1.548601	0.484529
O	-5.068655	0.672840	1.709147
N	0.141553	-0.880040	-1.257309
N	-1.538609	-1.770294	0.123153
N	-2.083099	0.297758	-0.817166
N	-3.312059	-0.569942	0.972436
N	-3.864701	1.536699	0.057208
C	2.669471	-0.666114	-0.200310
C	2.684923	0.471878	0.608252
C	3.478517	-1.755048	0.080782
C	3.532710	0.496501	1.706571
C	-0.255202	-1.872406	-0.407482
C	4.303877	-1.722089	1.194764
C	4.331677	-0.598901	2.003014
C	1.768201	1.634682	0.405998
C	-2.330874	-0.638393	0.085682
C	-1.956594	-2.881463	0.979250
C	-2.852317	1.385065	-0.773946
C	-4.051013	0.519816	0.895824
C	-2.529600	2.465667	-1.739717
C	1.668225	3.957691	0.084107
C	-5.334357	-0.332378	2.689297
H	-0.514721	-0.090639	-1.408111
H	3.481799	-2.623589	-0.561235
H	3.561984	1.369447	2.344775
H	4.929961	-2.573855	1.419913
H	4.979524	-0.566932	2.868268
H	-3.037688	-2.945968	0.983111
H	-1.566636	-3.810748	0.579834
H	-1.603568	-2.755158	2.001453
H	-2.695261	2.115651	-2.758813
H	-3.136998	3.349318	-1.570329
H	-1.475538	2.731783	-1.661860
H	2.391592	4.751509	-0.073398
H	0.990058	3.910009	-0.767349
H	1.103448	4.155359	0.994247
H	-6.208498	0.015080	3.232068
H	-4.499982	-0.442322	3.380455
H	-5.554909	-1.293671	2.227582

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	1.773613
S1	N8	1.660370
S1	O3	1.453854
S1	O2	1.448130
O4	C26	1.433971
O4	C20	1.314706
O5	C17	1.213615
O6	C20	1.206041
O7	C27	1.428900
O7	C24	1.311681
N8	C17	1.365434
N8	H28	1.037589
N9	C22	1.463663
N9	C17	1.392528
N9	C21	1.382132
N10	C23	1.332592
N10	C21	1.323973
N11	C21	1.324289
N11	C24	1.318899
N12	C24	1.331180
N12	C23	1.318610
C13	C14	1.396079
C13	C15	1.385404
C14	C20	1.494456
C14	C16	1.387679
C15	C18	1.386817
C15	H29	1.080074
C16	C19	1.387852
C16	H30	1.081756
C18	C19	1.384049
C18	H31	1.080823
C19	H32	1.081384
C22	H35	1.088797
C22	H34	1.084053
C22	H33	1.083024
C23	C25	1.484776
C25	H36	1.090189
C25	H38	1.089920
C25	H37	1.085571
C26	H40	1.089569
C26	H41	1.089220
C26	H39	1.085456
C27	H43	1.089022
C27	H44	1.088994
C27	H42	1.086025

Solvation input


CPCM Dielectric	-0.05172200Eh
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	-1705.33854735	Eh
Nuclear Repulsion	2887.60794955	Eh
Electronic Energy	-4592.94649689	Eh
One Electron Energy	-8079.12966979	Eh
Two Electron Energy	3486.18317290	Eh
Potential Energy	-3404.53173967	Eh
Kinetic Energy	1699.19319233	Eh
Virial Ratio	2.00361663
Dispersion correction	-0.024590437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21863	7.55820	-0.66043
y	5.59162	-4.65346	0.93816
z	10.74317	-7.68063	3.06254
μ [Debye]			8.31268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33854735	Eh
Final Single Point Energy	-1705.36313778
CPCM Dielectric	-0.051722	Eh
Nuclear Repulsion	2887.60794955	Eh
Dispersion correction	-0.024590437	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License