tribenuron_CONF27_water

Title:	tribenuron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425946
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_CONF27_water
S	1.754688	-0.648896	-1.703318
O	2.197949	-1.766883	-2.509568
O	1.803113	0.693472	-2.258908
O	2.422138	2.753708	0.282308
O	0.463589	-2.820135	-0.225092
O	0.548194	1.551011	0.492610
O	-5.043421	0.631266	1.711250
N	0.158025	-0.856539	-1.296442
N	-1.545618	-1.791097	0.024482
N	-2.067532	0.317376	-0.834916
N	-3.305176	-0.604854	0.921359
N	-3.825443	1.547325	0.098211
C	2.660763	-0.655512	-0.178303
C	2.659315	0.467343	0.651575
C	3.462694	-1.750611	0.100160
C	3.482763	0.470459	1.768598
C	-0.254759	-1.878537	-0.489870
C	4.262749	-1.739904	1.232954
C	4.273320	-0.631963	2.062749
C	1.750382	1.635662	0.446870
C	-2.324794	-0.649198	0.032386
C	-1.980387	-2.933428	0.829189
C	-2.818801	1.414326	-0.743152
C	-4.028135	0.497848	0.891510
C	-2.482166	2.529804	-1.663575
C	1.661899	3.962065	0.147637
C	-5.333945	-0.417165	2.637280
H	-0.493891	-0.060668	-1.428879
H	3.480414	-2.606894	-0.558104
H	3.498427	1.331400	2.423654
H	4.883385	-2.596539	1.455590
H	4.902513	-0.616751	2.942116
H	-1.632593	-2.856096	1.858162
H	-3.062140	-2.986183	0.823720
H	-1.598322	-3.848774	0.391372
H	-2.645644	2.221897	-2.697204
H	-3.083367	3.411112	-1.460939
H	-1.425819	2.784043	-1.569995
H	1.079821	4.161410	1.046499
H	2.389794	4.754210	0.003695
H	1.000177	3.914995	-0.716662
H	-5.570208	-1.348962	2.125551
H	-6.204701	-0.081326	3.192652
H	-4.506437	-0.578780	3.326626

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	1.773890
S1	N8	1.660722
S1	O3	1.453608
S1	O2	1.447900
O4	C26	1.433955
O4	C20	1.314672
O5	C17	1.213564
O6	C20	1.206032
O7	C27	1.428686
O7	C24	1.311709
N8	C17	1.365807
N8	H28	1.037278
N9	C22	1.463386
N9	C17	1.392308
N9	C21	1.382429
N10	C23	1.332713
N10	C21	1.323881
N11	C21	1.324156
N11	C24	1.318906
N12	C24	1.331093
N12	C23	1.318677
C13	C14	1.396246
C13	C15	1.385596
C14	C20	1.494334
C14	C16	1.387738
C15	C18	1.386876
C15	H29	1.080206
C16	C19	1.388106
C16	H30	1.081926
C18	C19	1.384270
C18	H31	1.081008
C19	H32	1.081389
C22	H33	1.088911
C22	H35	1.084212
C22	H34	1.083052
C23	C25	1.484854
C25	H36	1.090835
C25	H38	1.090534
C25	H37	1.085913
C26	H41	1.089543
C26	H39	1.089269
C26	H40	1.085377
C27	H44	1.089076
C27	H42	1.089005
C27	H43	1.086021

Solvation input


CPCM Dielectric	-0.05166743Eh
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	-1705.33860710	Eh
Nuclear Repulsion	2889.50385128	Eh
Electronic Energy	-4594.84245838	Eh
One Electron Energy	-8082.90418839	Eh
Two Electron Energy	3488.06173000	Eh
Potential Energy	-3404.52721139	Eh
Kinetic Energy	1699.18860428	Eh
Virial Ratio	2.00361938
Dispersion correction	-0.024673321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.39014	7.66854	-0.72160
y	5.31058	-4.44234	0.86824
z	10.71397	-7.64114	3.07283
μ [Debye]			8.32098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3386071	Eh
Final Single Point Energy	-1705.36328042
CPCM Dielectric	-0.05166743	Eh
Nuclear Repulsion	2889.50385128	Eh
Dispersion correction	-0.024673321	Eh

Report data

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