thifensulfuron_CONF21_water

Title:	thifensulfuron_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426053
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_CONF21_water
S	-1.717670	-1.769757	-0.047597
S	-3.531808	2.100843	0.073054
O	-2.351141	-2.764489	0.791278
O	-1.522635	-2.050869	-1.454010
O	-1.236821	2.673307	-1.431681
O	-0.881658	-0.805497	2.605433
O	-0.244374	0.665388	-1.435836
O	3.393120	-1.041280	-2.003235
N	-0.197208	-1.446865	0.538060
N	1.243401	-0.346315	1.997860
N	3.310741	0.536940	1.623500
N	2.281126	-0.768823	-0.036950
N	4.390222	0.184759	-0.438055
C	-2.632708	-0.273082	0.167564
C	-2.324663	0.964266	-0.348503
C	-3.843773	-0.292949	0.894259
C	-4.435156	0.934453	0.915006
C	-0.010475	-0.871086	1.766173
C	-1.154611	1.391761	-1.127246
C	2.312948	-0.192942	1.155512
C	4.334039	0.691598	0.786081
C	3.337566	-0.534071	-0.795955
C	5.500512	1.471888	1.269622
C	-0.144156	3.250113	-2.154633
C	2.295476	-1.822879	-2.481012
H	-4.259694	-1.162579	1.377598
H	0.566371	-1.361318	-0.145580
H	-5.364266	1.201466	1.394704
H	6.153525	0.814818	1.848604
H	6.080215	1.873173	0.442752
H	5.188547	2.280406	1.926751
H	-0.005975	2.761385	-3.117744
H	-0.409814	4.290565	-2.311054
H	0.778236	3.193627	-1.578115
H	2.135593	-2.705733	-1.863292
H	2.574447	-2.135856	-3.482484
H	1.382324	-1.231571	-2.534326
H	1.345738	0.091218	2.905014

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	1.767378
S1	N9	1.661041
S1	O4	1.447432
S1	O3	1.447235
S2	C15	1.710765
S2	C17	1.698643
O5	C24	1.431531
O5	C19	1.319772
O6	C18	1.211453
O7	C19	1.204731
O8	C25	1.429682
O8	C22	1.310676
N9	C18	1.369179
N9	H27	1.028462
N10	C18	1.378865
N10	C20	1.370038
N10	H38	1.012342
N11	C21	1.331288
N11	C20	1.321867
N12	C20	1.324620
N12	C22	1.321841
N13	C21	1.326104
N13	C22	1.323969
C14	C16	1.412501
C14	C15	1.375590
C15	C19	1.469086
C16	C17	1.362600
C16	H26	1.078361
C17	H28	1.079190
C21	C23	1.484360
C23	H29	1.092423
C23	H31	1.087585
C23	H30	1.086646
C24	H34	1.089206
C24	H32	1.088821
C24	H33	1.085165
C25	H35	1.089299
C25	H37	1.089190
C25	H36	1.085691

Solvation input


CPCM Dielectric	-0.04820446Eh
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	-1986.80177128	Eh
Nuclear Repulsion	2759.61604772	Eh
Electronic Energy	-4746.41781899	Eh
One Electron Energy	-8216.67771955	Eh
Two Electron Energy	3470.25990055	Eh
Potential Energy	-3967.40116579	Eh
Kinetic Energy	1980.59939451	Eh
Virial Ratio	2.00313157
Dispersion correction	-0.021419980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46836	-14.85063	0.61773
y	7.46892	-4.36920	3.09972
z	-4.87377	4.73574	-0.13803
μ [Debye]			8.04146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80177128	Eh
Final Single Point Energy	-1986.82319126
CPCM Dielectric	-0.04820446	Eh
Nuclear Repulsion	2759.61604772	Eh
Dispersion correction	-0.021419980	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License