tribenuron_CONF48_water

Title:	tribenuron_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425929
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_CONF48_water
S	1.796729	-0.291826	-1.568482
O	2.040494	-1.292937	-2.587259
O	1.908758	1.115432	-1.915332
O	1.192438	1.643019	0.903417
O	0.470133	-2.599538	-0.371419
O	3.132136	2.750342	0.773500
O	-5.664715	0.181266	0.831665
N	0.246095	-0.447036	-0.998366
N	-1.509071	-1.567732	0.088420
N	-2.030977	0.610164	-0.602709
N	-3.612112	-0.731149	0.478184
N	-4.174686	1.458348	-0.203644
C	2.870019	-0.615631	-0.192867
C	3.142502	0.374881	0.753670
C	3.526740	-1.836466	-0.158572
C	4.086414	0.111843	1.737119
C	-0.215561	-1.600510	-0.436001
C	4.444798	-2.091611	0.848480
C	4.722483	-1.119718	1.794581
C	2.499957	1.723912	0.785156
C	-2.404242	-0.523707	-0.020111
C	-1.975259	-2.776262	0.771726
C	-2.945555	1.572664	-0.674513
C	-4.443714	0.287548	0.362147
C	-2.549560	2.853085	-1.314839
C	0.447618	2.866510	0.913073
C	-6.065949	-1.038189	1.458761
H	-0.384460	0.377371	-1.006215
H	3.338649	-2.588457	-0.910661
H	4.316142	0.869973	2.473875
H	4.948243	-3.047752	0.880343
H	5.444755	-1.311817	2.576006
H	-1.139086	-3.443015	0.933704
H	-2.397276	-2.516966	1.737438
H	-2.726631	-3.294665	0.180362
H	-2.514109	3.645639	-0.565559
H	-1.573165	2.776606	-1.785588
H	-3.286958	3.149288	-2.060038
H	0.751180	3.505852	1.741035
H	0.565725	3.402663	-0.027922
H	-0.590994	2.581129	1.043925
H	-5.466542	-1.248167	2.343409
H	-6.005878	-1.878920	0.769188
H	-7.100593	-0.887088	1.752562

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	1.774575
S1	N8	1.659394
S1	O3	1.453695
S1	O2	1.448983
O4	C26	1.432404
O4	C20	1.315346
O5	C17	1.213427
O6	C20	1.205547
O7	C27	1.428744
O7	C24	1.312473
N8	C17	1.363775
N8	H28	1.037935
N9	C22	1.464508
N9	C17	1.396159
N9	C21	1.379528
N10	C23	1.329667
N10	C21	1.328311
N11	C21	1.322981
N11	C24	1.320140
N12	C24	1.327881
N12	C23	1.321192
C13	C14	1.396887
C13	C15	1.386686
C14	C20	1.494570
C14	C16	1.388283
C15	C18	1.386392
C15	H29	1.080049
C16	C19	1.387310
C16	H30	1.081825
C18	C19	1.384483
C18	H31	1.081054
C19	H32	1.081297
C22	H35	1.087664
C22	H34	1.085326
C22	H33	1.081657
C23	C25	1.485364
C25	H36	1.091247
C25	H38	1.089410
C25	H37	1.086647
C26	H40	1.089441
C26	H39	1.089233
C26	H41	1.085025
C27	H42	1.089028
C27	H43	1.089012
C27	H44	1.086112

Solvation input


CPCM Dielectric	-0.05654416Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.33901937	Eh
Nuclear Repulsion	2873.29477358	Eh
Electronic Energy	-4578.63379294	Eh
One Electron Energy	-8048.67223530	Eh
Two Electron Energy	3470.03844236	Eh
Potential Energy	-3404.52033709	Eh
Kinetic Energy	1699.18131773	Eh
Virial Ratio	2.00362392
Dispersion correction	-0.025179077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.01265	10.59518	-2.41747
y	0.59396	-1.44513	-0.85117
z	10.09368	-7.01831	3.07537
μ [Debye]			10.17562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.33901937	Eh
Final Single Point Energy	-1705.36419844
CPCM Dielectric	-0.05654416	Eh
Nuclear Repulsion	2873.29477358	Eh
Dispersion correction	-0.025179077	Eh

Report data

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