tribenuron_CONF19_gas

Title:	tribenuron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426009
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_CONF19_gas
S	1.646487	-0.280332	-1.621001
O	2.116595	-1.206255	-2.619250
O	1.595507	1.142764	-1.887400
O	2.331765	2.649159	1.300726
O	0.513003	-2.785581	-0.558988
O	0.504307	1.436135	0.880004
O	-3.043372	2.340028	-0.883034
N	0.080712	-0.661162	-1.187290
N	-1.564399	-1.963472	-0.116485
N	-3.534398	-1.206586	0.786521
N	-2.259102	0.232906	-0.548440
N	-4.272865	0.994349	0.393996
C	2.608511	-0.552326	-0.143628
C	2.639057	0.376032	0.898056
C	3.426332	-1.670057	-0.124439
C	3.520230	0.163143	1.950912
C	-0.256152	-1.860768	-0.628834
C	4.277986	-1.881479	0.948192
C	4.328610	-0.962727	1.981146
C	1.695737	1.529829	0.992898
C	-2.472325	-0.940460	0.041525
C	-1.925578	-3.261026	0.451395
C	-4.399433	-0.207277	0.930008
C	-3.180110	1.157355	-0.335389
C	-5.616778	-0.471829	1.750060
C	1.531278	3.813124	1.474449
C	-1.886669	2.604875	-1.667672
H	-0.593031	0.109241	-1.121011
H	3.397989	-2.370689	-0.945546
H	3.567758	0.876323	2.762308
H	4.905893	-2.761524	0.966608
H	4.999464	-1.117420	2.815277
H	-1.256993	-4.014280	0.054118
H	-1.846091	-3.251706	1.537272
H	-2.948397	-3.506094	0.184777
H	-6.403924	-0.877066	1.110984
H	-5.411146	-1.207000	2.524263
H	-5.991504	0.447889	2.191894
H	1.024145	4.082858	0.548022
H	0.785850	3.677718	2.258191
H	2.217446	4.606748	1.755383
H	-2.005810	3.623214	-2.026790
H	-1.813279	1.931381	-2.522261
H	-0.974285	2.532303	-1.076097

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	1.783845
S1	N8	1.668768
S1	O3	1.448713
S1	O2	1.440429
O4	C26	1.423297
O4	C20	1.323703
O5	C17	1.204889
O6	C20	1.200429
O7	C27	1.422590
O7	C24	1.310469
N8	C17	1.365432
N8	H28	1.025594
N9	C22	1.461706
N9	C17	1.408744
N9	C21	1.376899
N10	C23	1.329471
N10	C21	1.324327
N11	C21	1.330530
N11	C24	1.322215
N12	C24	1.323891
N12	C23	1.321830
C13	C14	1.395667
C13	C15	1.385107
C14	C20	1.493350
C14	C16	1.389350
C15	C18	1.385839
C15	H29	1.079771
C16	C19	1.386353
C16	H30	1.081318
C18	C19	1.383352
C18	H31	1.081243
C19	H32	1.081550
C22	H34	1.088822
C22	H35	1.085036
C22	H33	1.082694
C23	C25	1.491443
C25	H36	1.091895
C25	H37	1.087268
C25	H38	1.086977
C26	H40	1.090068
C26	H39	1.090049
C26	H41	1.086089
C27	H43	1.090552
C27	H44	1.089804
C27	H42	1.086358

Total SCF energy

	Value	Units
Total Energy	-1705.31185548	Eh
Nuclear Repulsion	2902.74447145	Eh
Electronic Energy	-4608.05632693	Eh
One Electron Energy	-8107.82099413	Eh
Two Electron Energy	3499.76466720	Eh
Potential Energy	-3404.57037049	Eh
Kinetic Energy	1699.25851501	Eh
Virial Ratio	2.00356234
Dispersion correction	-0.024913013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.81724	7.81448	-0.00276
y	3.12006	-2.66139	0.45867
z	10.65787	-8.84340	1.81447
μ [Debye]			4.75709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31185548	Eh
Final Single Point Energy	-1705.33676849
Nuclear Repulsion	2902.74447145	Eh
Dispersion correction	-0.024913013	Eh

Report data

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