tribenuron_CONF14_octanol

Title:	tribenuron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425981
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_octanol
S	1.630242	-0.276423	-1.531925
O	2.043280	-1.204993	-2.561044
O	1.607792	1.149601	-1.807772
O	2.462946	2.674665	1.109821
O	0.486047	-2.761040	-0.532588
O	0.587355	1.457206	1.080718
O	-3.078961	2.355085	-0.794723
N	0.068960	-0.616006	-1.070409
N	-1.603957	-1.965366	-0.111083
N	-3.623678	-1.252005	0.712566
N	-2.281508	0.248163	-0.479278
N	-4.362213	0.950739	0.354531
C	2.637932	-0.565160	-0.100052
C	2.697796	0.368509	0.935437
C	3.450881	-1.687904	-0.098896
C	3.589182	0.150016	1.977062
C	-0.294415	-1.835895	-0.576259
C	4.318924	-1.901987	0.960626
C	4.387955	-0.984493	1.994832
C	1.786849	1.549250	1.027445
C	-2.524606	-0.949667	0.043297
C	-1.992277	-3.291872	0.370571
C	-4.509880	-0.269112	0.846252
C	-3.228334	1.151663	-0.299424
C	-5.735728	-0.561330	1.636636
C	1.712932	3.880973	1.284678
C	-1.890747	2.666674	-1.523952
H	-0.610929	0.156552	-1.034688
H	3.420938	-2.394047	-0.916116
H	3.652452	0.861147	2.790313
H	4.945147	-2.783588	0.966220
H	5.069660	-1.144705	2.819183
H	-2.994284	-3.529573	0.028775
H	-1.309976	-4.031486	-0.029178
H	-1.967996	-3.340814	1.457784
H	-5.521281	-0.422151	2.699107
H	-6.547837	0.111272	1.370928
H	-6.052162	-1.593801	1.502483
H	1.028683	4.045040	0.452508
H	1.154721	3.867002	2.220507
H	2.444773	4.683094	1.312146
H	-1.770651	2.019684	-2.392921
H	-1.007759	2.602048	-0.888894
H	-2.014396	3.693307	-1.858063

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	1.774561
S1	N8	1.663104
S1	O3	1.452632
S1	O2	1.446350
O4	C26	1.431180
O4	C20	1.315466
O5	C17	1.211165
O6	C20	1.204199
O7	C27	1.428536
O7	C24	1.309908
N8	C17	1.365414
N8	H28	1.029743
N9	C22	1.463694
N9	C17	1.395726
N9	C21	1.379519
N10	C23	1.330152
N10	C21	1.321850
N11	C21	1.329277
N11	C24	1.321037
N12	C24	1.324277
N12	C23	1.323492
C13	C14	1.395550
C13	C15	1.386161
C14	C20	1.494135
C14	C16	1.388269
C15	C18	1.386332
C15	H29	1.080455
C16	C19	1.387611
C16	H30	1.082168
C18	C19	1.384248
C18	H31	1.081391
C19	H32	1.081640
C22	H35	1.088585
C22	H33	1.085055
C22	H34	1.082757
C23	C25	1.487549
C25	H36	1.092796
C25	H38	1.088175
C25	H37	1.087435
C26	H39	1.089781
C26	H40	1.089757
C26	H41	1.086160
C27	H42	1.090012
C27	H43	1.089561
C27	H44	1.086690

Solvation input


CPCM Dielectric	-0.04108860Eh
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	-1705.34277757	Eh
Nuclear Repulsion	2893.50319607	Eh
Electronic Energy	-4598.84597365	Eh
One Electron Energy	-8090.25723041	Eh
Two Electron Energy	3491.41125677	Eh
Potential Energy	-3404.53357664	Eh
Kinetic Energy	1699.19079907	Eh
Virial Ratio	2.00362053
Dispersion correction	-0.024760471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.52976	7.59245	0.06269
y	3.14444	-2.51158	0.63287
z	9.88473	-7.48460	2.40013
μ [Debye]			6.31117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34277757	Eh
Final Single Point Energy	-1705.36753804
CPCM Dielectric	-0.0410886	Eh
Nuclear Repulsion	2893.50319607	Eh
Dispersion correction	-0.024760471	Eh

Report data

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