tribenuron_CONF34_water

Title:	tribenuron_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425939
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_CONF34_water
S	1.855698	-0.393178	-1.642208
O	2.306284	-1.399371	-2.580607
O	1.932215	1.010929	-2.010566
O	2.542343	2.713118	0.570183
O	0.492451	-2.749632	-0.579321
O	0.635532	1.575506	0.846649
O	-5.295786	0.255603	1.377921
N	0.246979	-0.623647	-1.293046
N	-1.532784	-1.764570	-0.263100
N	-1.982723	0.484939	-0.722959
N	-3.435612	-0.791141	0.590773
N	-3.893856	1.489096	0.179781
C	2.716981	-0.610762	-0.110197
C	2.701609	0.403843	0.846967
C	3.469778	-1.759634	0.073594
C	3.459392	0.246301	1.997786
C	-0.210893	-1.769503	-0.706951
C	4.206042	-1.910271	1.238728
C	4.201253	-0.909789	2.196187
C	1.835480	1.618074	0.734539
C	-2.334455	-0.646970	-0.131997
C	-2.027338	-3.026636	0.290547
C	-2.776341	1.535872	-0.518658
C	-4.174867	0.295395	0.697277
C	-2.355034	2.819254	-1.134563
C	1.823296	3.951060	0.484918
C	-5.693257	-0.970290	1.994791
H	-0.388055	0.197753	-1.294748
H	3.495259	-2.533471	-0.679980
H	3.460881	1.023931	2.750531
H	4.787981	-2.808779	1.389015
H	4.779924	-1.022599	3.102710
H	-3.083510	-3.130987	0.069132
H	-1.503556	-3.853736	-0.173638
H	-1.881866	-3.074439	1.368733
H	-1.338308	3.065032	-0.826258
H	-2.344754	2.724648	-2.221317
H	-3.020151	3.632098	-0.858666
H	1.127823	3.943203	-0.353859
H	1.283607	4.156473	1.408455
H	2.574341	4.718017	0.325271
H	-4.965872	-1.295895	2.736982
H	-5.841336	-1.758602	1.258019
H	-6.637575	-0.755594	2.486467

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	1.770934
S1	N8	1.662229
S1	O3	1.453636
S1	O2	1.447772
O4	C26	1.434154
O4	C20	1.313693
O5	C17	1.213110
O6	C20	1.205925
O7	C27	1.428750
O7	C24	1.311990
N8	C17	1.366067
N8	H28	1.038253
N9	C22	1.464213
N9	C17	1.394426
N9	C21	1.381627
N10	C23	1.332677
N10	C21	1.324451
N11	C21	1.325039
N11	C24	1.318485
N12	C24	1.331049
N12	C23	1.318653
C13	C14	1.394927
C13	C15	1.385781
C14	C20	1.495719
C14	C16	1.386881
C15	C18	1.386475
C15	H29	1.080438
C16	C19	1.387899
C16	H30	1.082283
C18	C19	1.384816
C18	H31	1.080998
C19	H32	1.081374
C22	H35	1.089005
C22	H33	1.084165
C22	H34	1.083471
C23	C25	1.484556
C25	H37	1.090913
C25	H36	1.090500
C25	H38	1.085917
C26	H39	1.089629
C26	H40	1.089210
C26	H41	1.085255
C27	H43	1.089126
C27	H42	1.089016
C27	H44	1.086083

Solvation input


CPCM Dielectric	-0.05166477Eh
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	-1705.33848772	Eh
Nuclear Repulsion	2881.17117050	Eh
Electronic Energy	-4586.50965822	Eh
One Electron Energy	-8066.15548610	Eh
Two Electron Energy	3479.64582788	Eh
Potential Energy	-3404.51898251	Eh
Kinetic Energy	1699.18049478	Eh
Virial Ratio	2.00362410
Dispersion correction	-0.024621790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03980	8.18217	-0.85763
y	3.56230	-3.19505	0.36725
z	10.07360	-7.17324	2.90035
μ [Debye]			7.74413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33848772	Eh
Final Single Point Energy	-1705.36310951
CPCM Dielectric	-0.05166477	Eh
Nuclear Repulsion	2881.1711705	Eh
Dispersion correction	-0.024621790	Eh

Report data

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