tribenuron_CONF1_gas

Title:	tribenuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426019
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_CONF1_gas
S	1.550842	-0.267495	-1.497314
O	1.882677	-1.212149	-2.532336
O	1.509269	1.154839	-1.770220
O	2.728716	2.737483	1.026914
O	0.439525	-2.765320	-0.407419
O	0.795891	1.613828	1.078337
O	-3.126221	2.353642	-0.663084
N	0.031040	-0.602970	-0.899274
N	-1.653501	-1.967303	0.021419
N	-3.792210	-1.342352	0.563766
N	-2.333387	0.248595	-0.341510
N	-4.531122	0.866506	0.215996
C	2.654136	-0.548549	-0.128038
C	2.845281	0.419373	0.857525
C	3.406480	-1.711806	-0.141031
C	3.817940	0.201078	1.824449
C	-0.326949	-1.836036	-0.436304
C	4.353513	-1.926526	0.848134
C	4.561052	-0.969691	1.826379
C	1.991327	1.640356	0.974187
C	-2.613954	-0.983475	0.077653
C	-2.045025	-3.290853	0.504108
C	-4.710440	-0.381774	0.612009
C	-3.320634	1.123792	-0.255277
C	-6.057812	-0.754830	1.130350
C	2.032337	3.972058	1.151669
C	-1.846522	2.713534	-1.171940
H	-0.629016	0.174412	-0.791809
H	3.254775	-2.442911	-0.921167
H	3.991176	0.946333	2.588946
H	4.933037	-2.839366	0.843809
H	5.307478	-1.128262	2.593009
H	-1.210676	-3.967400	0.372972
H	-2.315067	-3.249566	1.556793
H	-2.901353	-3.659463	-0.054679
H	-6.661746	-1.154923	0.313394
H	-5.980525	-1.530050	1.889008
H	-6.572942	0.115132	1.528654
H	1.383858	4.143948	0.292501
H	1.433138	4.007887	2.061473
H	2.796987	4.742430	1.187045
H	-1.573052	2.119239	-2.044719
H	-1.069600	2.612774	-0.414199
H	-1.934458	3.755450	-1.466715

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	1.780777
S1	N8	1.667331
S1	O3	1.448875
S1	O2	1.440054
O4	C26	1.422914
O4	C20	1.322955
O5	C17	1.204942
O6	C20	1.200258
O7	C27	1.423407
O7	C24	1.310204
N8	C17	1.364899
N8	H28	1.025449
N9	C22	1.462212
N9	C17	1.409426
N9	C21	1.376063
N10	C23	1.329731
N10	C21	1.324155
N11	C21	1.331320
N11	C24	1.322143
N12	C24	1.324226
N12	C23	1.321811
C13	C14	1.394541
C13	C15	1.385409
C14	C20	1.494539
C14	C16	1.388762
C15	C18	1.386154
C15	H29	1.079880
C16	C19	1.386694
C16	H30	1.081606
C18	C19	1.384041
C18	H31	1.081269
C19	H32	1.081674
C22	H34	1.087554
C22	H35	1.086929
C22	H33	1.082151
C23	C25	1.491060
C25	H36	1.091892
C25	H37	1.087429
C25	H38	1.086664
C26	H39	1.090065
C26	H40	1.089985
C26	H41	1.086008
C27	H42	1.090741
C27	H43	1.089923
C27	H44	1.086377

Total SCF energy

	Value	Units
Total Energy	-1705.31260746	Eh
Nuclear Repulsion	2878.73788319	Eh
Electronic Energy	-4584.05049065	Eh
One Electron Energy	-8059.75545549	Eh
Two Electron Energy	3475.70496484	Eh
Potential Energy	-3404.56884963	Eh
Kinetic Energy	1699.25624217	Eh
Virial Ratio	2.00356413
Dispersion correction	-0.024460122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.09708	7.29317	0.19609
y	2.97826	-2.53576	0.44251
z	9.12653	-7.47165	1.65488
μ [Debye]			4.38258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31260746	Eh
Final Single Point Energy	-1705.33706759
Nuclear Repulsion	2878.73788319	Eh
Dispersion correction	-0.024460122	Eh

Report data

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