thifensulfuron_CONF24_water

Title:	thifensulfuron_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426050
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF24_water
S	-1.706992	-1.743686	-0.014098
S	-3.622267	2.061855	0.351903
O	-1.457760	-2.193603	1.337906
O	-2.326291	-2.652059	-0.955048
O	-1.291695	2.514089	1.854940
O	-1.018249	-0.529602	-2.588139
O	-0.340883	0.489398	1.735644
O	3.605974	-1.128322	1.653113
N	-0.221160	-1.275983	-0.598807
N	1.143462	-0.122814	-2.095178
N	3.291432	0.600177	-1.890236
N	2.317952	-0.670071	-0.167010
N	4.533764	0.088322	0.040784
C	-2.677230	-0.266228	-0.023247
C	-2.390929	0.907486	0.633493
C	-3.889952	-0.224897	-0.746471
C	-4.507354	0.982770	-0.618278
C	-0.099390	-0.644149	-1.806661
C	-1.228788	1.255772	1.461138
C	2.289206	-0.069783	-1.347908
C	4.395696	0.654913	-1.149647
C	3.466733	-0.561926	0.479465
C	5.560035	1.382110	-1.715710
C	-0.221947	3.001630	2.671595
C	2.502042	-1.837044	2.220982
H	-4.289050	-1.039588	-1.329422
H	0.572996	-1.239982	0.051660
H	-5.444005	1.285710	-1.060630
H	6.085078	0.729056	-2.416431
H	5.240066	2.261542	-2.270494
H	6.261938	1.674200	-0.939364
H	-0.458465	4.040138	2.879349
H	-0.159059	2.448850	3.607838
H	0.730524	2.944397	2.146352
H	2.203589	-2.677957	1.595868
H	1.653127	-1.176394	2.389626
H	2.856817	-2.211358	3.176308
H	1.194296	0.346758	-2.990487

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	C14	1.767577
S1	N9	1.663829
S1	O4	1.447087
S1	O3	1.446533
S2	C15	1.711156
S2	C17	1.699722
O5	C24	1.431427
O5	C19	1.320000
O6	C18	1.211664
O7	C19	1.204599
O8	C25	1.429485
O8	C22	1.310588
N9	C18	1.368559
N9	H27	1.027174
N10	C18	1.378301
N10	C20	1.368924
N10	H38	1.012255
N11	C21	1.330739
N11	C20	1.321901
N12	C20	1.325025
N12	C22	1.322620
N13	C21	1.325600
N13	C22	1.324318
C14	C16	1.412606
C14	C15	1.375093
C15	C19	1.468629
C16	C17	1.362380
C16	H26	1.078347
C17	H28	1.079242
C21	C23	1.484900
C23	H29	1.092318
C23	H30	1.087918
C23	H31	1.086599
C24	H34	1.089200
C24	H33	1.089069
C24	H32	1.085173
C25	H35	1.089484
C25	H36	1.088832
C25	H37	1.085645

Solvation input


CPCM Dielectric	-0.04924932Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1986.80274942	Eh
Nuclear Repulsion	2741.52656373	Eh
Electronic Energy	-4728.32931315	Eh
One Electron Energy	-8180.44660448	Eh
Two Electron Energy	3452.11729133	Eh
Potential Energy	-3967.39048909	Eh
Kinetic Energy	1980.58773967	Eh
Virial Ratio	2.00313796
Dispersion correction	-0.020837641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.79827	-15.24936	0.54891
y	6.94466	-3.82827	3.11640
z	4.58030	-4.17365	0.40665
μ [Debye]			8.10933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80274942	Eh
Final Single Point Energy	-1986.82358706
CPCM Dielectric	-0.04924932	Eh
Nuclear Repulsion	2741.52656373	Eh
Dispersion correction	-0.020837641	Eh

Report data

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