tribenuron_CONF23_gas

Title:	tribenuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426006
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_CONF23_gas
S	1.648651	-0.696730	-1.604432
O	1.975109	-1.897033	-2.329633
O	1.669389	0.600299	-2.248248
O	2.874667	2.813286	-0.249405
O	0.389691	-2.798200	0.048710
O	0.901697	1.927552	0.329133
O	-5.458204	0.348196	1.595951
N	0.101711	-0.807625	-0.985312
N	-1.621064	-1.760572	0.307460
N	-2.080759	0.417748	-0.417867
N	-3.563303	-0.736077	0.976101
N	-4.041059	1.477644	0.305895
C	2.691684	-0.606302	-0.166869
C	2.879177	0.608317	0.488968
C	3.385833	-1.742627	0.215005
C	3.792197	0.666808	1.532651
C	-0.307003	-1.848581	-0.203757
C	4.274730	-1.673168	1.275968
C	4.479590	-0.470147	1.930057
C	2.086458	1.835681	0.162576
C	-2.435924	-0.653983	0.277218
C	-2.093840	-2.917383	1.063618
C	-2.902751	1.463340	-0.357420
C	-4.318693	0.345135	0.943054
C	-2.476085	2.687081	-1.091608
C	2.239922	4.031216	-0.622037
C	-5.827144	-0.817460	2.316676
H	-0.504057	0.025646	-1.039871
H	3.234722	-2.670781	-0.316197
H	3.964018	1.604839	2.043647
H	4.813057	-2.559545	1.582019
H	5.182202	-0.410176	2.750382
H	-2.083100	-2.719014	2.134537
H	-3.109757	-3.161851	0.768416
H	-1.445453	-3.758894	0.855851
H	-1.506899	3.016261	-0.715264
H	-2.344727	2.463457	-2.150775
H	-3.206346	3.482489	-0.977954
H	3.036645	4.695977	-0.943437
H	1.545080	3.871529	-1.446455
H	1.704390	4.480299	0.214833
H	-5.096643	-1.064016	3.087438
H	-5.942230	-1.679212	1.658702
H	-6.781749	-0.584298	2.780130

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	1.778393
S1	N8	1.669919
S1	O3	1.448176
S1	O2	1.439868
O4	C26	1.423063
O4	C20	1.321633
O5	C17	1.204532
O6	C20	1.199933
O7	C27	1.419266
O7	C24	1.313305
N8	C17	1.364355
N8	H28	1.031636
N9	C22	1.460652
N9	C17	1.412744
N9	C21	1.374573
N10	C23	1.331385
N10	C21	1.325855
N11	C21	1.328970
N11	C24	1.319366
N12	C24	1.328770
N12	C23	1.317549
C13	C14	1.393045
C13	C15	1.385245
C14	C20	1.497116
C14	C16	1.387912
C15	C18	1.385859
C15	H29	1.080037
C16	C19	1.386761
C16	H30	1.081916
C18	C19	1.384579
C18	H31	1.081262
C19	H32	1.081755
C22	H33	1.089189
C22	H34	1.085816
C22	H35	1.082457
C23	C25	1.489503
C25	H36	1.090558
C25	H37	1.090457
C25	H38	1.085759
C26	H41	1.090331
C26	H40	1.089941
C26	H39	1.086265
C27	H43	1.090317
C27	H42	1.090181
C27	H44	1.086474

Total SCF energy

	Value	Units
Total Energy	-1705.31239326	Eh
Nuclear Repulsion	2859.06680718	Eh
Electronic Energy	-4564.37920044	Eh
One Electron Energy	-8020.66061836	Eh
Two Electron Energy	3456.28141792	Eh
Potential Energy	-3404.57156947	Eh
Kinetic Energy	1699.25917620	Eh
Virial Ratio	2.00356227
Dispersion correction	-0.023928568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70697	7.34095	-0.36602
y	5.16192	-4.63473	0.52719
z	9.28462	-7.47185	1.81276
μ [Debye]			4.88793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31239326	Eh
Final Single Point Energy	-1705.33632183
Nuclear Repulsion	2859.06680718	Eh
Dispersion correction	-0.023928568	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License