tribenuron_CONF32_gas

Title:	tribenuron_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425996
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_CONF32_gas
S	1.780841	-0.508938	-1.689253
O	2.203642	-1.606061	-2.519843
O	1.835071	0.853879	-2.171362
O	2.737947	2.828862	0.424217
O	0.435536	-2.813734	-0.421858
O	0.756894	1.791398	0.461181
O	-5.357473	0.223858	1.452743
N	0.187170	-0.716399	-1.233397
N	-1.579626	-1.803661	-0.114838
N	-2.035207	0.430415	-0.641524
N	-3.496908	-0.824317	0.684780
N	-3.959543	1.445898	0.228180
C	2.677046	-0.591538	-0.152037
C	2.757911	0.516843	0.690220
C	3.367213	-1.758065	0.133568
C	3.557717	0.433574	1.822287
C	-0.250959	-1.838456	-0.591759
C	4.138120	-1.833529	1.283218
C	4.235343	-0.738067	2.123450
C	1.956375	1.763531	0.485399
C	-2.384687	-0.692374	-0.030451
C	-2.062032	-3.029890	0.514386
C	-2.839590	1.476649	-0.465164
C	-4.237074	0.264323	0.768477
C	-2.413578	2.756723	-1.095131
C	2.093339	4.085039	0.247520
C	-5.717470	-0.993735	2.086421
H	-0.429311	0.110434	-1.237726
H	3.302542	-2.600144	-0.539605
H	3.645543	1.287267	2.480822
H	4.668884	-2.747321	1.512499
H	4.845168	-0.788754	3.015506
H	-3.096218	-3.203484	0.234584
H	-1.453325	-3.859717	0.177748
H	-2.002662	-2.966868	1.600429
H	-1.448372	3.054848	-0.684348
H	-2.273422	2.621788	-2.167773
H	-3.145866	3.538757	-0.919257
H	1.406259	4.304373	1.064974
H	2.886450	4.826691	0.229812
H	1.546510	4.114939	-0.694646
H	-6.656373	-0.792315	2.594599
H	-4.967837	-1.306631	2.813539
H	-5.858813	-1.799119	1.365172

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	1.781303
S1	N8	1.670518
S1	O3	1.446596
S1	O2	1.439555
O4	C26	1.422927
O4	C20	1.322697
O5	C17	1.204703
O6	C20	1.200049
O7	C27	1.419041
O7	C24	1.313450
N8	C17	1.364796
N8	H28	1.031368
N9	C22	1.460231
N9	C17	1.412098
N9	C21	1.374847
N10	C23	1.331443
N10	C21	1.325218
N11	C21	1.328909
N11	C24	1.319086
N12	C24	1.328557
N12	C23	1.317561
C13	C14	1.394433
C13	C15	1.385166
C14	C20	1.496209
C14	C16	1.388596
C15	C18	1.386249
C15	H29	1.080019
C16	C19	1.386585
C16	H30	1.081746
C18	C19	1.384008
C18	H31	1.081340
C19	H32	1.081767
C22	H35	1.089489
C22	H33	1.085341
C22	H34	1.082803
C23	C25	1.488937
C25	H36	1.090525
C25	H37	1.090143
C25	H38	1.085705
C26	H39	1.090146
C26	H41	1.089767
C26	H40	1.085996
C27	H44	1.090331
C27	H43	1.090208
C27	H42	1.086441

Total SCF energy

	Value	Units
Total Energy	-1705.31214079	Eh
Nuclear Repulsion	2868.55763366	Eh
Electronic Energy	-4573.86977445	Eh
One Electron Energy	-8039.64863363	Eh
Two Electron Energy	3465.77885919	Eh
Potential Energy	-3404.57595455	Eh
Kinetic Energy	1699.26381376	Eh
Virial Ratio	2.00355938
Dispersion correction	-0.024110643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37934	7.88402	-0.49531
y	4.18410	-3.82790	0.35621
z	10.53349	-8.49155	2.04194
μ [Debye]			5.41692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31214079	Eh
Final Single Point Energy	-1705.33625143
Nuclear Repulsion	2868.55763366	Eh
Dispersion correction	-0.024110643	Eh

Report data

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