tribenuron_CONF17_water

Title:	tribenuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425953
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_CONF17_water
S	1.683232	-0.254658	-1.611466
O	2.171335	-1.130831	-2.655389
O	1.651068	1.181494	-1.838694
O	2.118097	2.557037	1.176632
O	0.560837	-2.740089	-0.596006
O	0.333556	1.211024	1.096054
O	-2.983898	2.367474	-0.918671
N	0.103941	-0.637585	-1.257788
N	-1.520674	-1.938987	-0.155942
N	-3.422094	-1.130852	0.860748
N	-2.226325	0.243503	-0.607797
N	-4.161055	1.063172	0.442372
C	2.610671	-0.575488	-0.134599
C	2.520133	0.278027	0.965598
C	3.506478	-1.632936	-0.148165
C	3.342374	0.044568	2.058925
C	-0.231753	-1.823994	-0.669513
C	4.309521	-1.861267	0.958397
C	4.225288	-1.025938	2.059350
C	1.525998	1.389258	1.065078
C	-2.412891	-0.901103	0.039491
C	-1.863989	-3.244699	0.412118
C	-4.276316	-0.122050	1.021144
C	-3.109183	1.191584	-0.352340
C	-5.452928	-0.356754	1.896506
C	1.280211	3.707717	1.346117
C	-1.843211	2.628094	-1.739116
H	-0.587613	0.127030	-1.237738
H	3.589039	-2.277363	-1.011315
H	3.284331	0.693213	2.923179
H	5.003188	-2.690465	0.950843
H	4.851675	-1.199871	2.923492
H	-1.611221	-3.299701	1.470557
H	-2.926160	-3.423734	0.289907
H	-1.328167	-4.022098	-0.121581
H	-5.211850	-1.039835	2.707810
H	-5.837479	0.574984	2.303319
H	-6.249677	-0.817106	1.307265
H	0.686300	3.631282	2.256869
H	1.955011	4.554938	1.421120
H	0.622175	3.841410	0.486944
H	-1.793406	1.947576	-2.588131
H	-0.922108	2.568083	-1.159834
H	-1.970021	3.644008	-2.101825

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	1.773192
S1	N8	1.663094
S1	O3	1.454373
S1	O2	1.447653
O4	C26	1.433472
O4	C20	1.314052
O5	C17	1.213603
O6	C20	1.206087
O7	C27	1.429062
O7	C24	1.311161
N8	C17	1.366135
N8	H28	1.031157
N9	C22	1.464732
N9	C17	1.392227
N9	C21	1.382551
N10	C23	1.331579
N10	C21	1.321264
N11	C21	1.328123
N11	C24	1.320437
N12	C24	1.324572
N12	C23	1.324014
C13	C14	1.395392
C13	C15	1.385948
C14	C20	1.494334
C14	C16	1.387785
C15	C18	1.386179
C15	H29	1.080338
C16	C19	1.387631
C16	H30	1.082148
C18	C19	1.384546
C18	H31	1.081111
C19	H32	1.081367
C22	H33	1.089592
C22	H35	1.084569
C22	H34	1.084065
C23	C25	1.485180
C25	H38	1.092675
C25	H36	1.087627
C25	H37	1.086974
C26	H41	1.090442
C26	H39	1.089973
C26	H40	1.085709
C27	H43	1.089770
C27	H42	1.089225
C27	H44	1.086149

Solvation input


CPCM Dielectric	-0.04970007Eh
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	-1705.33816690	Eh
Nuclear Repulsion	2922.55817895	Eh
Electronic Energy	-4627.89634585	Eh
One Electron Energy	-8148.53597710	Eh
Two Electron Energy	3520.63963125	Eh
Potential Energy	-3404.51735565	Eh
Kinetic Energy	1699.17918875	Eh
Virial Ratio	2.00362468
Dispersion correction	-0.025727897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95421	7.77417	-0.18004
y	3.15033	-2.49058	0.65975
z	10.34812	-7.82466	2.52347
μ [Debye]			6.64551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3381669	Eh
Final Single Point Energy	-1705.3638948
CPCM Dielectric	-0.04970007	Eh
Nuclear Repulsion	2922.55817895	Eh
Dispersion correction	-0.025727897	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License