bentazon_CONF1_gas

Title:	bentazon_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375976
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N2O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
bentazon_CONF1_gas
S	-0.915766	-1.175457	-0.232527
O	-0.670185	-1.327275	-1.643199
O	-1.974367	-1.912921	0.407007
O	-0.066487	2.485368	-0.090041
N	-1.054583	0.455035	0.128659
N	0.469570	-1.472061	0.642624
C	-2.413367	1.050328	0.191491
C	0.057913	1.287660	-0.013794
C	1.394843	0.645057	0.005944
C	1.584624	-0.694222	0.352848
C	-3.107037	0.735327	1.509000
C	-3.261453	0.719383	-1.030477
C	2.509597	1.438147	-0.259237
C	2.869192	-1.218425	0.448254
C	3.785870	0.919363	-0.171830
C	3.960677	-0.410884	0.191223
H	-2.210771	2.118679	0.166897
H	0.609413	-2.448934	0.865136
H	-2.459958	0.969384	2.353627
H	-4.000745	1.353877	1.594910
H	-3.412571	-0.304952	1.584517
H	-3.566807	-0.325684	-1.064338
H	-2.737968	0.958748	-1.955210
H	-4.170624	1.319650	-0.998877
H	2.356234	2.475183	-0.523286
H	3.011543	-2.257844	0.716602
H	4.642266	1.545118	-0.380147
H	4.956792	-0.826304	0.266500

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	O3	1.439963
S1	N5	1.675777
S1	O2	1.439915
S1	N6	1.665238
O4	C8	1.206563
N5	C7	1.484795
N5	C8	1.396855
N6	H18	1.011607
N6	C10	1.390090
C7	C11	1.521918
C7	H17	1.087669
C7	C12	1.523805
C8	C9	1.483479
C9	C13	1.393553
C9	C10	1.396434
C10	C14	1.390685
C11	H19	1.089444
C11	H20	1.090275
C11	H21	1.086846
C12	H22	1.089290
C12	H23	1.089249
C12	H24	1.089913
C13	C15	1.380453
C13	H25	1.081058
C14	C16	1.381856
C14	H26	1.082897
C15	C16	1.389936
C15	H27	1.080916
C16	H28	1.081890

Total SCF energy

	Value	Units
Total Energy	-1121.74781378	Eh
Nuclear Repulsion	1338.75022752	Eh
Electronic Energy	-2460.49804130	Eh
One Electron Energy	-4193.84521739	Eh
Two Electron Energy	1733.34717609	Eh
Potential Energy	-2239.55232200	Eh
Kinetic Energy	1117.80450822	Eh
Virial Ratio	2.00352772
Dispersion correction	-0.013850364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.60044	7.56168	0.96124
y	4.57815	-4.98287	-0.40472
z	2.48012	-1.81751	0.66262
μ [Debye]			3.14080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1121.74781378	Eh
Final Single Point Energy	-1121.76166414
Nuclear Repulsion	1338.75022752	Eh
Dispersion correction	-0.013850364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License