tribenuron_CONF33_water

Title:	tribenuron_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425940
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_CONF33_water
S	1.845344	-0.392414	-1.654506
O	2.286462	-1.396953	-2.599089
O	1.919730	1.012050	-2.022171
O	2.551329	2.707901	0.565439
O	0.502524	-2.740154	-0.561437
O	0.645874	1.568765	0.844625
O	-5.324215	0.251353	1.347126
N	0.239577	-0.622406	-1.290002
N	-1.516774	-1.749411	-0.206377
N	-1.982108	0.490697	-0.706077
N	-3.440910	-0.784256	0.602066
N	-3.916887	1.485629	0.155471
C	2.721269	-0.613215	-0.130982
C	2.712672	0.397670	0.830026
C	3.478021	-1.761240	0.041440
C	3.480374	0.236565	1.973841
C	-0.205274	-1.761749	-0.680777
C	4.224762	-1.915242	1.199330
C	4.225825	-0.919049	2.161153
C	1.845222	1.611794	0.727317
C	-2.330458	-0.637501	-0.105937
C	-2.006815	-2.993820	0.389171
C	-2.789842	1.535365	-0.527421
C	-4.193135	0.295529	0.683496
C	-2.372596	2.815195	-1.153344
C	1.831689	3.945479	0.482975
C	-5.718998	-0.972727	1.969342
H	-0.394445	0.200154	-1.283969
H	3.497706	-2.531836	-0.715448
H	3.487282	1.011113	2.729642
H	4.809726	-2.813163	1.340923
H	4.812320	-1.034672	3.062238
H	-1.396394	-3.819677	0.051083
H	-1.971449	-2.953432	1.475186
H	-3.027543	-3.175843	0.072758
H	-3.042422	3.627182	-0.886449
H	-1.357606	3.068360	-0.845444
H	-2.360140	2.710831	-2.239255
H	2.581801	4.713310	0.325835
H	1.137521	3.938801	-0.355944
H	1.291329	4.148599	1.405624
H	-5.844863	-1.769850	1.238059
H	-6.674522	-0.763873	2.441477
H	-5.001801	-1.282954	2.727855

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	1.771193
S1	N8	1.662603
S1	O3	1.453695
S1	O2	1.447730
O4	C26	1.433974
O4	C20	1.313865
O5	C17	1.213465
O6	C20	1.205839
O7	C27	1.428768
O7	C24	1.312135
N8	C17	1.366437
N8	H28	1.038569
N9	C22	1.464026
N9	C17	1.394719
N9	C21	1.381490
N10	C23	1.332548
N10	C21	1.324517
N11	C21	1.325107
N11	C24	1.318487
N12	C24	1.330963
N12	C23	1.318729
C13	C14	1.394811
C13	C15	1.385772
C14	C20	1.495699
C14	C16	1.386951
C15	C18	1.386379
C15	H29	1.080317
C16	C19	1.387886
C16	H30	1.082223
C18	C19	1.384740
C18	H31	1.080969
C19	H32	1.081341
C22	H34	1.087341
C22	H35	1.084037
C22	H33	1.081183
C23	C25	1.484533
C25	H38	1.090986
C25	H37	1.090458
C25	H36	1.085920
C26	H40	1.088898
C26	H41	1.088360
C26	H39	1.084862
C27	H42	1.089046
C27	H44	1.089015
C27	H43	1.086074

Solvation input


CPCM Dielectric	-0.05151388Eh
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	-1705.33832720	Eh
Nuclear Repulsion	2881.14198947	Eh
Electronic Energy	-4586.48031667	Eh
One Electron Energy	-8066.09392473	Eh
Two Electron Energy	3479.61360806	Eh
Potential Energy	-3404.52687931	Eh
Kinetic Energy	1699.18855211	Eh
Virial Ratio	2.00361924
Dispersion correction	-0.024604526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98778	8.15992	-0.82786
y	3.59160	-3.22664	0.36496
z	10.18260	-7.24874	2.93386
μ [Debye]			7.80381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3383272	Eh
Final Single Point Energy	-1705.36293172
CPCM Dielectric	-0.05151388	Eh
Nuclear Repulsion	2881.14198947	Eh
Dispersion correction	-0.024604526	Eh

Report data

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