tribenuron_CONF14_gas

Title:	tribenuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426014
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_CONF14_gas
S	1.639651	-0.278792	-1.586148
O	2.092039	-1.207331	-2.589880
O	1.595766	1.144587	-1.852310
O	2.434429	2.681089	1.215048
O	0.486841	-2.795583	-0.577722
O	0.566121	1.489542	0.927195
O	-3.045245	2.357129	-0.790283
N	0.077095	-0.647359	-1.132634
N	-1.591390	-1.974669	-0.132216
N	-3.594842	-1.251970	0.718732
N	-2.267100	0.240604	-0.502572
N	-4.318877	0.963374	0.387630
C	2.615329	-0.556171	-0.120329
C	2.677556	0.386165	0.906659
C	3.407498	-1.692175	-0.093565
C	3.564368	0.170449	1.953475
C	-0.275867	-1.864101	-0.623474
C	4.264624	-1.906714	0.974297
C	4.346724	-0.973712	1.992623
C	1.762750	1.564194	0.987493
C	-2.503637	-0.956294	0.029736
C	-1.978174	-3.288256	0.379784
C	-4.464982	-0.258045	0.870510
C	-3.198551	1.155077	-0.291997
C	-5.686046	-0.541776	1.678660
C	1.667636	3.873101	1.349350
C	-1.868300	2.648621	-1.534704
H	-0.589838	0.127315	-1.047188
H	3.355406	-2.403167	-0.904675
H	3.637257	0.895646	2.752465
H	4.873235	-2.800045	0.999683
H	5.023535	-1.130546	2.821572
H	-2.965497	-3.551145	0.012827
H	-1.257916	-4.020504	0.038267
H	-2.004402	-3.292589	1.467867
H	-5.458179	-0.401670	2.737369
H	-6.490251	0.140968	1.418027
H	-6.006809	-1.572695	1.549135
H	1.118035	4.091864	0.433880
H	0.962292	3.807843	2.177549
H	2.383391	4.667118	1.539705
H	-1.769410	2.001524	-2.406776
H	-0.972880	2.560168	-0.920358
H	-1.981452	3.676958	-1.866144

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	1.782558
S1	N8	1.668262
S1	O3	1.448715
S1	O2	1.440249
O4	C26	1.423693
O4	C20	1.323022
O5	C17	1.204772
O6	C20	1.200471
O7	C27	1.422789
O7	C24	1.310237
N8	C17	1.365389
N8	H28	1.025778
N9	C22	1.461936
N9	C17	1.408602
N9	C21	1.376775
N10	C23	1.329687
N10	C21	1.323959
N11	C21	1.331115
N11	C24	1.322197
N12	C24	1.324301
N12	C23	1.321508
C13	C14	1.395197
C13	C15	1.385191
C14	C20	1.493706
C14	C16	1.388810
C15	C18	1.386009
C15	H29	1.079872
C16	C19	1.386621
C16	H30	1.081484
C18	C19	1.383554
C18	H31	1.081246
C19	H32	1.081585
C22	H35	1.088408
C22	H33	1.085622
C22	H34	1.082401
C23	C25	1.491512
C25	H36	1.091979
C25	H38	1.087410
C25	H37	1.086653
C26	H39	1.089956
C26	H40	1.089808
C26	H41	1.085819
C27	H42	1.090423
C27	H43	1.089505
C27	H44	1.086339

Total SCF energy

	Value	Units
Total Energy	-1705.31217982	Eh
Nuclear Repulsion	2896.99533659	Eh
Electronic Energy	-4602.30751641	Eh
One Electron Energy	-8096.29443762	Eh
Two Electron Energy	3493.98692121	Eh
Potential Energy	-3404.57118656	Eh
Kinetic Energy	1699.25900674	Eh
Virial Ratio	2.00356224
Dispersion correction	-0.024808228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63561	7.67965	0.04404
y	3.14672	-2.67420	0.47251
z	10.37927	-8.57383	1.80544
μ [Debye]			4.74495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31217982	Eh
Final Single Point Energy	-1705.33698805
Nuclear Repulsion	2896.99533659	Eh
Dispersion correction	-0.024808228	Eh

Report data

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