tribenuron_CONF20_water

Title:	tribenuron_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425949
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_CONF20_water
S	1.568528	-0.214713	-1.465564
O	1.875688	-1.112989	-2.558501
O	1.559422	1.220076	-1.700106
O	2.666967	2.681603	0.881853
O	0.436493	-2.712638	-0.485612
O	0.794639	1.539193	1.326183
O	-3.122139	2.373578	-0.653825
N	0.042126	-0.531614	-0.888746
N	-1.615555	-1.923340	0.059253
N	-3.794437	-1.326528	0.544866
N	-2.320415	0.271971	-0.310425
N	-4.537657	0.875794	0.180116
C	2.670316	-0.559656	-0.121086
C	2.818392	0.359705	0.917779
C	3.440722	-1.711237	-0.174271
C	3.752274	0.101127	1.910606
C	-0.328112	-1.770710	-0.450053
C	4.356837	-1.963623	0.835541
C	4.510680	-1.060825	1.874499
C	1.967344	1.581972	1.048701
C	-2.606895	-0.960778	0.097907
C	-1.904226	-3.276531	0.543909
C	-4.724235	-0.374301	0.573079
C	-3.313938	1.139123	-0.255438
C	-6.058936	-0.756511	1.101104
C	1.966528	3.928787	0.980222
C	-1.832938	2.756943	-1.138045
H	-0.627599	0.245781	-0.791279
H	3.341968	-2.408701	-0.993384
H	3.882718	0.804001	2.722766
H	4.952694	-2.864945	0.800713
H	5.228623	-1.253939	2.659752
H	-1.165365	-3.576096	1.281967
H	-2.878982	-3.285798	1.009936
H	-1.904609	-3.989393	-0.277859
H	-5.985131	-0.949424	2.173118
H	-6.792527	0.028359	0.941235
H	-6.406604	-1.677614	0.635069
H	1.562297	4.076761	1.980746
H	2.702697	4.697606	0.768379
H	1.162714	3.984220	0.246539
H	-1.930709	3.795842	-1.439049
H	-1.534985	2.160568	-2.000062
H	-1.079859	2.681715	-0.354683

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	1.772158
S1	N8	1.662242
S1	O3	1.453861
S1	O2	1.447673
O4	C26	1.433792
O4	C20	1.313963
O5	C17	1.213719
O6	C20	1.205845
O7	C27	1.429502
O7	C24	1.311251
N8	C17	1.365609
N8	H28	1.030715
N9	C22	1.466066
N9	C17	1.392910
N9	C21	1.382308
N10	C23	1.331186
N10	C21	1.320531
N11	C21	1.329841
N11	C24	1.319873
N12	C24	1.325344
N12	C23	1.323620
C13	C14	1.395131
C13	C15	1.386540
C14	C20	1.495112
C14	C16	1.387337
C15	C18	1.386609
C15	H29	1.080349
C16	C19	1.388026
C16	H30	1.081966
C18	C19	1.384971
C18	H31	1.081036
C19	H32	1.081368
C22	H35	1.087876
C22	H33	1.086455
C22	H34	1.080470
C23	C25	1.485369
C25	H36	1.091731
C25	H38	1.089262
C25	H37	1.086156
C26	H41	1.089716
C26	H39	1.089196
C26	H40	1.085313
C27	H43	1.089730
C27	H44	1.089240
C27	H42	1.086036

Solvation input


CPCM Dielectric	-0.05032383Eh
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	-1705.33882857	Eh
Nuclear Repulsion	2884.40929857	Eh
Electronic Energy	-4589.74812715	Eh
One Electron Energy	-8072.07382791	Eh
Two Electron Energy	3482.32570076	Eh
Potential Energy	-3404.50651041	Eh
Kinetic Energy	1699.16768184	Eh
Virial Ratio	2.00363186
Dispersion correction	-0.024869856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.87847	7.09965	0.22118
y	2.70343	-2.10456	0.59887
z	8.83383	-6.42251	2.41132
μ [Debye]			6.34026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33882857	Eh
Final Single Point Energy	-1705.36369843
CPCM Dielectric	-0.05032383	Eh
Nuclear Repulsion	2884.40929857	Eh
Dispersion correction	-0.024869856	Eh

Report data

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