tribenuron_CONF16_water

Title:	tribenuron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425954
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_CONF16_water
S	1.691357	-0.265027	-1.607439
O	2.187960	-1.147570	-2.641942
O	1.662027	1.169758	-1.842773
O	2.085313	2.562625	1.176454
O	0.554117	-2.752255	-0.608558
O	0.313003	1.200124	1.096491
O	-2.988173	2.355760	-0.946952
N	0.109227	-0.643688	-1.264860
N	-1.528236	-1.950241	-0.187900
N	-3.408105	-1.129414	0.862850
N	-2.233258	0.231092	-0.635467
N	-4.151030	1.062092	0.437006
C	2.606342	-0.576410	-0.120428
C	2.507124	0.285616	0.972272
C	3.505491	-1.631046	-0.120746
C	3.326987	0.065288	2.070199
C	-0.234839	-1.833470	-0.687594
C	4.304895	-1.846785	0.991077
C	4.214636	-1.001140	2.083311
C	1.503885	1.389058	1.066309
C	-2.413394	-0.908677	0.022504
C	-1.870881	-3.264299	0.359077
C	-4.258139	-0.117307	1.028662
C	-3.108349	1.183672	-0.371389
C	-5.378864	-0.320465	1.982155
C	1.237792	3.704592	1.353873
C	-1.856307	2.609316	-1.781889
H	-0.583127	0.119357	-1.258562
H	3.594760	-2.282426	-0.977668
H	3.263971	0.721668	2.927955
H	5.001049	-2.673801	0.994788
H	4.839019	-1.164775	2.950820
H	-1.537162	-3.368947	1.389118
H	-2.943417	-3.401139	0.320292
H	-1.412301	-4.037052	-0.245442
H	-5.016658	-0.152834	2.999357
H	-6.190247	0.378457	1.797545
H	-5.754628	-1.340332	1.937009
H	0.556811	3.822223	0.511840
H	0.669233	3.630594	2.279684
H	1.902632	4.560740	1.404439
H	-1.986479	3.622376	-2.150868
H	-1.815572	1.922315	-2.626232
H	-0.928825	2.552874	-1.212137

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	1.773516
S1	N8	1.662492
S1	O3	1.454253
S1	O2	1.447651
O4	C26	1.433129
O4	C20	1.314325
O5	C17	1.213616
O6	C20	1.206154
O7	C27	1.429171
O7	C24	1.311299
N8	C17	1.366455
N8	H28	1.030355
N9	C22	1.464014
N9	C17	1.391476
N9	C21	1.382979
N10	C23	1.332071
N10	C21	1.320741
N11	C21	1.328325
N11	C24	1.320201
N12	C24	1.324941
N12	C23	1.323824
C13	C14	1.395323
C13	C15	1.385903
C14	C20	1.494294
C14	C16	1.387863
C15	C18	1.386269
C15	H29	1.080083
C16	C19	1.387574
C16	H30	1.081920
C18	C19	1.384282
C18	H31	1.081018
C19	H32	1.081297
C22	H33	1.087798
C22	H35	1.082999
C22	H34	1.081926
C23	C25	1.485411
C25	H36	1.092700
C25	H38	1.087826
C25	H37	1.086699
C26	H39	1.089308
C26	H40	1.088972
C26	H41	1.085154
C27	H44	1.089966
C27	H43	1.089286
C27	H42	1.085993

Solvation input


CPCM Dielectric	-0.04996691Eh
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	-1705.33817117	Eh
Nuclear Repulsion	2922.67094660	Eh
Electronic Energy	-4628.00911777	Eh
One Electron Energy	-8148.73986826	Eh
Two Electron Energy	3520.73075049	Eh
Potential Energy	-3404.52745529	Eh
Kinetic Energy	1699.18928412	Eh
Virial Ratio	2.00361872
Dispersion correction	-0.025715283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83433	7.67263	-0.16170
y	3.28330	-2.57028	0.71302
z	10.56695	-7.98743	2.57952
μ [Debye]			6.81490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33817117	Eh
Final Single Point Energy	-1705.36388645
CPCM Dielectric	-0.04996691	Eh
Nuclear Repulsion	2922.6709466	Eh
Dispersion correction	-0.025715283	Eh

Report data

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