thifensulfuron_CONF18_water

Title:	thifensulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426056
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_CONF18_water
S	-1.727597	-1.776461	-0.021165
S	-3.536101	2.098164	0.050244
O	-2.340777	-2.751327	0.855271
O	-1.544638	-2.101658	-1.419215
O	-1.225643	2.646785	-1.446207
O	-0.896169	-0.741448	2.597245
O	-0.309841	0.604325	-1.535250
O	3.416165	-1.054066	-1.979663
N	-0.205908	-1.415312	0.542221
N	1.229712	-0.289337	1.989667
N	3.308097	0.569093	1.626484
N	2.277554	-0.736121	-0.034872
N	4.405699	0.183162	-0.418972
C	-2.649894	-0.280115	0.162585
C	-2.341543	0.948916	-0.372692
C	-3.849048	-0.283069	0.908552
C	-4.433490	0.947878	0.920582
C	-0.022229	-0.819341	1.761340
C	-1.181311	1.355558	-1.176812
C	2.305888	-0.152716	1.153741
C	4.340405	0.706608	0.798117
C	3.350330	-0.529334	-0.780370
C	5.510655	1.480542	1.282768
C	-0.143541	3.198024	-2.204314
C	2.326369	-1.849352	-2.452122
H	-4.261807	-1.143489	1.410705
H	0.555787	-1.342617	-0.144219
H	-5.353841	1.226688	1.410174
H	6.195852	0.803502	1.798290
H	6.054311	1.934196	0.458039
H	5.211674	2.247324	1.993148
H	-0.362405	4.256122	-2.305616
H	0.803973	3.072122	-1.681992
H	-0.081962	2.743201	-3.191882
H	2.158763	-2.714866	-1.812380
H	2.620126	-2.188993	-3.440586
H	1.413331	-1.261187	-2.533988
H	1.328459	0.158488	2.892176

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	1.767328
S1	N9	1.662339
S1	O3	1.447237
S1	O4	1.446987
S2	C15	1.710735
S2	C17	1.698809
O5	C24	1.431620
O5	C19	1.319775
O6	C18	1.211848
O7	C19	1.205109
O8	C25	1.429459
O8	C22	1.310718
N9	C18	1.369369
N9	H27	1.027941
N10	C18	1.378548
N10	C20	1.369523
N10	H38	1.012334
N11	C21	1.330700
N11	C20	1.322466
N12	C20	1.324373
N12	C22	1.322640
N13	C21	1.326486
N13	C22	1.323655
C14	C16	1.412248
C14	C15	1.375543
C15	C19	1.469049
C16	C17	1.362699
C16	H26	1.078355
C17	H28	1.079111
C21	C23	1.484367
C23	H29	1.092539
C23	H31	1.087191
C23	H30	1.086987
C24	H33	1.089245
C24	H34	1.089012
C24	H32	1.085235
C25	H35	1.089255
C25	H37	1.089164
C25	H36	1.085684

Solvation input


CPCM Dielectric	-0.04870201Eh
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	-1986.80183424	Eh
Nuclear Repulsion	2758.17811846	Eh
Electronic Energy	-4744.97995269	Eh
One Electron Energy	-8213.77803703	Eh
Two Electron Energy	3468.79808434	Eh
Potential Energy	-3967.39534528	Eh
Kinetic Energy	1980.59351104	Eh
Virial Ratio	2.00313458
Dispersion correction	-0.021356307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.63170	-14.98418	0.64752
y	7.33820	-4.24119	3.09701
z	-4.87912	4.73137	-0.14775
μ [Debye]			8.05094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80183424	Eh
Final Single Point Energy	-1986.82319054
CPCM Dielectric	-0.04870201	Eh
Nuclear Repulsion	2758.17811846	Eh
Dispersion correction	-0.021356307	Eh

Report data

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