thifensulfuron_CONF19_gas

Title:	thifensulfuron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426142
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_CONF19_gas
S	-1.648762	-1.688782	-0.006537
S	-3.732241	2.056873	-0.056870
O	-2.229919	-2.680906	0.860525
O	-1.432904	-1.953663	-1.407787
O	-1.723489	2.561806	-1.951889
O	-0.805249	-0.666796	2.672135
O	-0.376591	0.816193	-1.568539
O	3.529771	-0.885617	-1.910883
N	-0.146992	-1.249522	0.570568
N	1.348180	-0.320942	2.093507
N	3.513583	0.334251	1.853406
N	2.386059	-0.649639	0.038749
N	4.617191	0.050480	-0.207623
C	-2.629548	-0.223330	0.191572
C	-2.477689	0.967267	-0.476038
C	-3.753598	-0.244571	1.045759
C	-4.437756	0.932202	1.006285
C	0.049063	-0.754069	1.829956
C	-1.407013	1.403250	-1.383522
C	2.448812	-0.215544	1.290828
C	4.572249	0.442020	1.055736
C	3.497305	-0.488955	-0.664226
C	5.808715	1.034286	1.641115
C	-0.757283	3.140289	-2.821358
C	2.360822	-1.470209	-2.478142
H	-4.024984	-1.089122	1.658677
H	0.609699	-1.157670	-0.112898
H	-5.327372	1.186305	1.560579
H	6.459861	1.418670	0.860896
H	5.562367	1.821133	2.350576
H	6.355809	0.263615	2.187716
H	0.180046	3.338752	-2.301463
H	-0.556675	2.496028	-3.677013
H	-1.188409	4.076173	-3.163810
H	1.519424	-0.778009	-2.474911
H	2.073918	-2.383955	-1.956192
H	2.626897	-1.713926	-3.502597
H	1.476123	0.037632	3.028731

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	1.774468
S1	N9	1.667727
S1	O4	1.442310
S1	O3	1.440087
S2	C15	1.713722
S2	C17	1.700863
O5	C24	1.422734
O5	C19	1.328702
O6	C18	1.202801
O7	C19	1.200265
O8	C25	1.424771
O8	C22	1.308644
N9	C18	1.367468
N9	H27	1.023789
N10	C18	1.394548
N10	C20	1.366306
N10	H38	1.009747
N11	C21	1.329912
N11	C20	1.323822
N12	C20	1.326679
N12	C22	1.324712
N13	C22	1.324244
N13	C21	1.323404
C14	C16	1.411940
C14	C15	1.373421
C15	C19	1.469679
C16	C17	1.361773
C16	H26	1.078232
C17	H28	1.078530
C21	C23	1.490737
C23	H31	1.091796
C23	H30	1.087727
C23	H29	1.086501
C24	H32	1.090075
C24	H33	1.089707
C24	H34	1.085828
C25	H36	1.090723
C25	H35	1.089542
C25	H37	1.086141

Total SCF energy

	Value	Units
Total Energy	-1986.77566474	Eh
Nuclear Repulsion	2725.57657909	Eh
Electronic Energy	-4712.35224383	Eh
One Electron Energy	-8148.03487213	Eh
Two Electron Energy	3435.68262830	Eh
Potential Energy	-3967.42114514	Eh
Kinetic Energy	1980.64548040	Eh
Virial Ratio	2.00309504
Dispersion correction	-0.020592217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.02343	-14.85083	0.17261
y	6.89222	-4.86583	2.02640
z	-5.32505	4.95913	-0.36592
μ [Debye]			5.25235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77566474	Eh
Final Single Point Energy	-1986.79625696
Nuclear Repulsion	2725.57657909	Eh
Dispersion correction	-0.020592217	Eh

Report data

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