tribenuron_CONF19_octanol

Title:	tribenuron_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425979
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_octanol
S	1.632937	-0.274869	-1.543867
O	2.056366	-1.202723	-2.569107
O	1.606925	1.149914	-1.824307
O	2.418809	2.665222	1.176829
O	0.495266	-2.757058	-0.524427
O	0.554328	1.440691	1.045876
O	-3.103008	2.329590	-0.870933
N	0.071338	-0.620851	-1.091094
N	-1.592344	-1.961994	-0.102544
N	-3.581980	-1.224097	0.777748
N	-2.288719	0.235041	-0.515267
N	-4.338430	0.963637	0.371247
C	2.634525	-0.558474	-0.105605
C	2.679257	0.370060	0.935568
C	3.462712	-1.669938	-0.108390
C	3.569475	0.155635	1.979211
C	-0.287298	-1.833972	-0.578834
C	4.330037	-1.879759	0.952609
C	4.382467	-0.968767	1.993203
C	1.754508	1.539176	1.034625
C	-2.510315	-0.944413	0.055775
C	-1.958708	-3.283124	0.410768
C	-4.465650	-0.238906	0.908821
C	-3.230350	1.143595	-0.330484
C	-5.694374	-0.521353	1.697772
C	1.656126	3.858232	1.378220
C	-1.940474	2.622746	-1.645901
H	-0.613801	0.147099	-1.072780
H	3.443619	-2.369713	-0.931377
H	3.620692	0.861554	2.797756
H	4.968374	-2.752659	0.954321
H	5.061791	-1.125097	2.820331
H	-1.357687	-4.038973	-0.080449
H	-1.802034	-3.347753	1.486742
H	-3.002156	-3.482031	0.194129
H	-6.463271	-0.930010	1.037502
H	-5.502818	-1.259937	2.473230
H	-6.092495	0.387375	2.143753
H	1.021944	4.071056	0.517839
H	1.042539	3.789656	2.276026
H	2.381849	4.656980	1.496868
H	-2.079465	3.637860	-2.008017
H	-1.844027	1.949775	-2.497753
H	-1.037235	2.581966	-1.037860

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	1.775446
S1	N8	1.662317
S1	O3	1.452353
S1	O2	1.446140
O4	C26	1.430216
O4	C20	1.315104
O5	C17	1.211385
O6	C20	1.204267
O7	C27	1.427586
O7	C24	1.309536
N8	C17	1.364805
N8	H28	1.029319
N9	C22	1.463932
N9	C17	1.395130
N9	C21	1.379568
N10	C23	1.329908
N10	C21	1.322095
N11	C21	1.329024
N11	C24	1.321470
N12	C24	1.323878
N12	C23	1.323360
C13	C14	1.395786
C13	C15	1.386093
C14	C20	1.493923
C14	C16	1.388401
C15	C18	1.386361
C15	H29	1.080443
C16	C19	1.387599
C16	H30	1.082109
C18	C19	1.384013
C18	H31	1.081403
C19	H32	1.081694
C22	H34	1.089240
C22	H35	1.084103
C22	H33	1.083433
C23	C25	1.487274
C25	H36	1.092776
C25	H37	1.087904
C25	H38	1.087744
C26	H39	1.089833
C26	H40	1.089609
C26	H41	1.085702
C27	H43	1.089882
C27	H44	1.089595
C27	H42	1.086694

Solvation input


CPCM Dielectric	-0.04117355Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.34273275	Eh
Nuclear Repulsion	2894.43000194	Eh
Electronic Energy	-4599.77273469	Eh
One Electron Energy	-8092.15903469	Eh
Two Electron Energy	3492.38630000	Eh
Potential Energy	-3404.54449110	Eh
Kinetic Energy	1699.20175835	Eh
Virial Ratio	2.00361403
Dispersion correction	-0.024695129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.66695	7.66772	0.00077
y	3.10189	-2.48776	0.61413
z	9.93464	-7.56251	2.37213
μ [Debye]			6.22827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34273275	Eh
Final Single Point Energy	-1705.36742788
CPCM Dielectric	-0.04117355	Eh
Nuclear Repulsion	2894.43000194	Eh
Dispersion correction	-0.024695129	Eh

Report data

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