tribenuron_CONF44_octanol

Title:	tribenuron_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425966
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_CONF44_octanol
S	1.625348	-0.126619	-1.503142
O	1.910088	-0.973150	-2.641805
O	1.622901	1.316719	-1.668571
O	0.943180	1.397050	1.204422
O	0.524227	-2.615169	-0.428350
O	2.810024	2.620390	1.326105
O	-3.213416	2.293737	-1.176627
N	0.103194	-0.462797	-0.921687
N	-1.523392	-1.789614	0.141762
N	-3.634791	-1.123913	0.754503
N	-2.306322	0.314137	-0.525037
N	-4.479411	0.964729	0.079085
C	2.755522	-0.554710	-0.200613
C	2.978717	0.298356	0.881993
C	3.504956	-1.710204	-0.363491
C	3.968258	-0.036062	1.797875
C	-0.247463	-1.681780	-0.419915
C	4.470022	-2.040327	0.574415
C	4.699819	-1.205200	1.654571
C	2.245583	1.574990	1.135783
C	-2.511554	-0.828926	0.121341
C	-1.844743	-3.048707	0.816503
C	-4.583195	-0.192051	0.714825
C	-3.319696	1.160815	-0.527709
C	-5.839134	-0.460875	1.464321
C	0.132557	2.551480	1.437744
C	-2.016972	2.567332	-1.906938
H	-0.593378	0.294459	-0.921169
H	3.349616	-2.354006	-1.216820
H	4.160097	0.618032	2.638234
H	5.046460	-2.946778	0.449607
H	5.457115	-1.455064	2.385493
H	-2.084720	-2.868715	1.861436
H	-2.690382	-3.536879	0.337952
H	-0.989102	-3.709478	0.766887
H	-5.724399	-0.116229	2.495059
H	-6.679613	0.075823	1.029970
H	-6.058055	-1.525934	1.498140
H	0.259933	3.293092	0.649469
H	-0.894231	2.198143	1.445153
H	0.361148	3.004543	2.402457
H	-1.155750	2.657117	-1.244874
H	-2.186311	3.521186	-2.398998
H	-1.823239	1.804096	-2.660802

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	1.776833
S1	N8	1.663748
S1	O3	1.452789
S1	O2	1.447151
O4	C26	1.429775
O4	C20	1.316293
O5	C17	1.211112
O6	C20	1.203195
O7	C27	1.428176
O7	C24	1.309925
N8	C17	1.364058
N8	H28	1.028907
N9	C22	1.464192
N9	C17	1.398250
N9	C21	1.378333
N10	C23	1.330192
N10	C21	1.322714
N11	C21	1.329104
N11	C24	1.320529
N12	C23	1.324038
N12	C24	1.323476
C13	C14	1.396271
C13	C15	1.386848
C14	C20	1.493884
C14	C16	1.389196
C15	C18	1.385641
C15	H29	1.080177
C16	C19	1.386579
C16	H30	1.082056
C18	C19	1.384551
C18	H31	1.081439
C19	H32	1.081747
C22	H34	1.087395
C22	H33	1.087139
C22	H35	1.082221
C23	C25	1.487075
C25	H36	1.092870
C25	H38	1.087851
C25	H37	1.087709
C26	H41	1.090042
C26	H39	1.089766
C26	H40	1.085908
C27	H44	1.090125
C27	H42	1.089997
C27	H43	1.086571

Solvation input


CPCM Dielectric	-0.04475806Eh
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	-1705.34094871	Eh
Nuclear Repulsion	2907.68646657	Eh
Electronic Energy	-4613.02741528	Eh
One Electron Energy	-8116.88328161	Eh
Two Electron Energy	3503.85586633	Eh
Potential Energy	-3404.53485546	Eh
Kinetic Energy	1699.19390675	Eh
Virial Ratio	2.00361762
Dispersion correction	-0.025940173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.54102	10.07453	-1.46649
y	-0.39570	-0.34826	-0.74396
z	9.45124	-7.23707	2.21416
μ [Debye]			7.01029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34094871	Eh
Final Single Point Energy	-1705.36688889
CPCM Dielectric	-0.04475806	Eh
Nuclear Repulsion	2907.68646657	Eh
Dispersion correction	-0.025940173	Eh

Report data

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