bentazon_CONF2_gas

Title:	bentazon_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375975
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_CONF2_gas
S	-0.888665	-1.353704	-0.141906
O	-0.672757	-1.505271	-1.557594
O	-1.883551	-2.144826	0.533786
O	-0.281178	2.357062	-0.057852
N	-1.126352	0.274058	0.207686
N	0.530182	-1.547044	0.704124
C	-2.538905	0.734404	0.235205
C	-0.076963	1.171105	0.035812
C	1.300810	0.618335	0.031604
C	1.586010	-0.703463	0.377565
C	-2.983724	1.335079	-1.091712
C	-2.801171	1.637261	1.431626
C	2.353527	1.477770	-0.274750
C	2.902290	-1.147457	0.430682
C	3.661657	1.039110	-0.230077
C	3.931617	-0.275526	0.130927
H	-3.122355	-0.170944	0.401590
H	0.737322	-2.509659	0.935941
H	-4.058641	1.515711	-1.058423
H	-2.490333	2.281168	-1.300111
H	-2.790077	0.651077	-1.917984
H	-3.877437	1.783198	1.528613
H	-2.337165	2.614106	1.326907
H	-2.446737	1.174296	2.352027
H	2.125700	2.501079	-0.538687
H	3.117464	-2.174862	0.696870
H	4.469572	1.715239	-0.471626
H	4.953472	-0.628543	0.170345

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	N5	1.681761
S1	O2	1.440056
S1	O3	1.439525
S1	N6	1.663212
O4	C8	1.207050
N5	C7	1.485928
N5	C8	1.391205
N6	H18	1.011570
N6	C10	1.390339
C7	H17	1.089841
C7	C11	1.522952
C7	C12	1.521630
C8	C9	1.484531
C9	C13	1.393088
C9	C10	1.395771
C10	C14	1.390160
C11	H20	1.087175
C11	H19	1.090497
C11	H21	1.089992
C12	H24	1.089540
C12	H23	1.086505
C12	H22	1.090437
C13	C15	1.380443
C13	H25	1.081078
C14	C16	1.381894
C14	H26	1.082921
C15	C16	1.389773
C15	H27	1.080844
C16	H28	1.081833

Total SCF energy

	Value	Units
Total Energy	-1121.74792412	Eh
Nuclear Repulsion	1335.95732782	Eh
Electronic Energy	-2457.70525194	Eh
One Electron Energy	-4188.25830142	Eh
Two Electron Energy	1730.55304948	Eh
Potential Energy	-2239.55971238	Eh
Kinetic Energy	1117.81178826	Eh
Virial Ratio	2.00352129
Dispersion correction	-0.013741603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.38982	6.43215	1.04233
y	8.33617	-8.62050	-0.28432
z	1.70570	-1.07911	0.62659
μ [Debye]			3.17461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1121.74792412	Eh
Final Single Point Energy	-1121.76166572
Nuclear Repulsion	1335.95732782	Eh
Dispersion correction	-0.013741603	Eh

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