tribenuron_CONF33_gas

Title:	tribenuron_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425995
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_gas
S	1.836088	-0.395210	-1.683151
O	2.299845	-1.420322	-2.580905
O	1.889078	1.002631	-2.055435
O	2.681959	2.776367	0.585887
O	0.470778	-2.776870	-0.582416
O	0.703601	1.732524	0.628039
O	-5.331975	0.182729	1.394041
N	0.228972	-0.643962	-1.294295
N	-1.547945	-1.780677	-0.242555
N	-2.003043	0.472920	-0.679624
N	-3.469513	-0.835503	0.588075
N	-3.930072	1.451870	0.224637
C	2.681546	-0.585500	-0.128052
C	2.709417	0.458293	0.794582
C	3.374844	-1.762457	0.100966
C	3.459146	0.302457	1.952311
C	-0.215455	-1.794954	-0.710836
C	4.098010	-1.911519	1.273662
C	4.141522	-0.879700	2.195631
C	1.903539	1.709151	0.633806
C	-2.354201	-0.673792	-0.116264
C	-2.041133	-3.032208	0.325517
C	-2.808437	1.510703	-0.463806
C	-4.209303	0.249450	0.715468
C	-2.383462	2.814458	-1.043425
C	2.032585	4.031433	0.417991
C	-5.700691	-1.060291	1.970537
H	-0.392264	0.179343	-1.268373
H	3.348660	-2.554417	-0.632971
H	3.504667	1.106981	2.674202
H	4.632229	-2.832990	1.459952
H	4.713053	-0.989126	3.107493
H	-1.407451	-3.842995	-0.010594
H	-2.030083	-3.003178	1.414222
H	-3.060250	-3.209816	-0.003909
H	-3.114897	3.589213	-0.834912
H	-1.417319	3.095303	-0.622979
H	-2.246874	2.721889	-2.121060
H	2.823536	4.775251	0.396529
H	1.480106	4.061482	-0.521154
H	1.350193	4.246071	1.240621
H	-5.840546	-1.832042	1.213142
H	-6.642196	-0.877835	2.481164
H	-4.957267	-1.408365	2.687946

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	1.780265
S1	N8	1.672097
S1	O3	1.447537
S1	O2	1.439405
O4	C26	1.423048
O4	C20	1.321811
O5	C17	1.204810
O6	C20	1.200179
O7	C27	1.418943
O7	C24	1.313509
N8	C17	1.364816
N8	H28	1.031716
N9	C22	1.460229
N9	C17	1.412452
N9	C21	1.375206
N10	C23	1.331251
N10	C21	1.325004
N11	C21	1.328971
N11	C24	1.319334
N12	C24	1.328420
N12	C23	1.317376
C13	C14	1.393389
C13	C15	1.385041
C14	C20	1.496641
C14	C16	1.388062
C15	C18	1.385787
C15	H29	1.080069
C16	C19	1.386484
C16	H30	1.081877
C18	C19	1.384403
C18	H31	1.081297
C19	H32	1.081718
C22	H34	1.089148
C22	H35	1.085664
C22	H33	1.082543
C23	C25	1.488737
C25	H37	1.090450
C25	H38	1.090194
C25	H36	1.085689
C26	H41	1.090160
C26	H40	1.090013
C26	H39	1.085969
C27	H42	1.090324
C27	H44	1.090188
C27	H43	1.086491

Total SCF energy

	Value	Units
Total Energy	-1705.31189390	Eh
Nuclear Repulsion	2875.40278745	Eh
Electronic Energy	-4580.71468135	Eh
One Electron Energy	-8053.30390882	Eh
Two Electron Energy	3472.58922748	Eh
Potential Energy	-3404.57472252	Eh
Kinetic Energy	1699.26282862	Eh
Virial Ratio	2.00355982
Dispersion correction	-0.024362362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.71890	8.15111	-0.56780
y	3.52508	-3.31032	0.21476
z	10.38986	-8.38720	2.00265
μ [Debye]			5.31906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3118939	Eh
Final Single Point Energy	-1705.33625626
Nuclear Repulsion	2875.40278745	Eh
Dispersion correction	-0.024362362	Eh

Report data

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