tribenuron_CONF4_octanol

Title:	tribenuron_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425968
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_CONF4_octanol
S	1.598937	-0.246749	-1.479947
O	1.961105	-1.163268	-2.537302
O	1.579732	1.182396	-1.737000
O	2.589950	2.688643	1.051259
O	0.473496	-2.732398	-0.473137
O	0.700261	1.500680	1.187064
O	-3.108314	2.365367	-0.727683
N	0.054417	-0.577601	-0.960727
N	-1.626866	-1.954572	-0.058048
N	-3.714834	-1.293737	0.625368
N	-2.305740	0.261950	-0.406764
N	-4.455755	0.910919	0.280320
C	2.660223	-0.560612	-0.091976
C	2.780063	0.373286	0.937729
C	3.451292	-1.698693	-0.122976
C	3.709893	0.141514	1.942180
C	-0.310581	-1.809536	-0.502092
C	4.358861	-1.926081	0.899928
C	4.487559	-1.007808	1.928342
C	1.894971	1.572105	1.053618
C	-2.570829	-0.956113	0.055118
C	-2.027447	-3.291630	0.382698
C	-4.622222	-0.326002	0.721498
C	-3.277843	1.146843	-0.276973
C	-5.901077	-0.660645	1.403426
C	1.867709	3.915454	1.190448
C	-1.873600	2.704198	-1.362148
H	-0.628738	0.192548	-0.913280
H	3.372468	-2.403940	-0.937805
H	3.820806	0.853536	2.749558
H	4.969169	-2.818683	0.882765
H	5.200837	-1.179431	2.723307
H	-2.178392	-3.319944	1.459818
H	-2.948209	-3.587601	-0.111992
H	-1.252715	-4.000523	0.120140
H	-6.199240	-1.686437	1.195327
H	-5.766571	-0.575136	2.484558
H	-6.696323	0.021140	1.111741
H	1.382553	3.980842	2.164310
H	2.607224	4.705621	1.100431
H	1.122521	4.027638	0.402773
H	-1.692825	2.086616	-2.241987
H	-1.036404	2.619351	-0.670101
H	-1.977588	3.741213	-1.669705

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	1.775191
S1	N8	1.662707
S1	O3	1.452205
S1	O2	1.445397
O4	C26	1.430409
O4	C20	1.315165
O5	C17	1.211317
O6	C20	1.204260
O7	C27	1.428940
O7	C24	1.310221
N8	C17	1.364270
N8	H28	1.030573
N9	C22	1.463710
N9	C17	1.396716
N9	C21	1.378693
N10	C23	1.330077
N10	C21	1.322090
N11	C21	1.329393
N11	C24	1.320934
N12	C24	1.324278
N12	C23	1.323753
C13	C14	1.395285
C13	C15	1.386355
C14	C20	1.494652
C14	C16	1.388245
C15	C18	1.386261
C15	H29	1.080524
C16	C19	1.387767
C16	H30	1.082190
C18	C19	1.384711
C18	H31	1.081438
C19	H32	1.081753
C22	H33	1.088014
C22	H34	1.086333
C22	H35	1.082440
C23	C25	1.487441
C25	H37	1.092817
C25	H36	1.088327
C25	H38	1.087349
C26	H41	1.090102
C26	H39	1.089981
C26	H40	1.085979
C27	H42	1.090048
C27	H43	1.089507
C27	H44	1.086648

Solvation input


CPCM Dielectric	-0.04098700Eh
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	-1705.34297245	Eh
Nuclear Repulsion	2886.25194148	Eh
Electronic Energy	-4591.59491393	Eh
One Electron Energy	-8075.71898067	Eh
Two Electron Energy	3484.12406673	Eh
Potential Energy	-3404.53492142	Eh
Kinetic Energy	1699.19194897	Eh
Virial Ratio	2.00361997
Dispersion correction	-0.024628082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35157	7.49991	0.14833
y	2.92988	-2.34886	0.58102
z	9.17582	-6.89897	2.27685
μ [Debye]			5.98464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34297245	Eh
Final Single Point Energy	-1705.36760054
CPCM Dielectric	-0.040987	Eh
Nuclear Repulsion	2886.25194148	Eh
Dispersion correction	-0.024628082	Eh

Report data

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