thifensulfuron_CONF53_water

Title:	thifensulfuron_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426023
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_CONF53_water
S	-1.926347	-1.607305	0.555939
S	-3.668513	2.214788	-0.225608
O	-1.782953	-1.670903	1.993907
O	-2.542798	-2.718092	-0.138564
O	-1.479809	2.970250	1.349461
O	-1.027940	-1.177920	-2.200725
O	-0.544609	0.970364	1.738854
O	5.590032	0.031346	-1.306941
N	-0.390031	-1.380787	-0.030594
N	1.146094	-0.854005	-1.695775
N	2.162300	-0.904672	0.394636
N	3.370383	-0.402508	-1.558707
N	4.454397	-0.443649	0.538723
C	-2.810453	-0.156326	0.076417
C	-2.518298	1.137022	0.440428
C	-3.959964	-0.266645	-0.736708
C	-4.524348	0.950825	-0.971952
C	-0.158250	-1.145763	-1.357252
C	-1.404987	1.655968	1.247407
C	2.258481	-0.720031	-0.909933
C	3.295476	-0.752479	1.084728
C	4.428834	-0.280090	-0.783388
C	3.218156	-0.963036	2.551625
C	-0.457081	3.636919	2.096251
C	5.683866	0.246354	-2.716045
H	-4.351085	-1.191492	-1.129809
H	0.385630	-1.228313	0.631700
H	-5.407331	1.156294	-1.557489
H	4.145184	-0.686434	3.044822
H	2.395319	-0.387249	2.974671
H	3.012243	-2.014609	2.759199
H	0.524266	3.470760	1.653549
H	-0.700470	4.693747	2.050691
H	-0.452726	3.310459	3.135459
H	5.058605	1.079445	-3.034016
H	5.412753	-0.647930	-3.275018
H	6.725771	0.486575	-2.905031
H	1.289613	-0.693217	-2.684793

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	1.765481
S1	N9	1.659999
S1	O4	1.447824
S1	O3	1.446499
S2	C15	1.711192
S2	C17	1.699143
O5	C24	1.431124
O5	C19	1.320360
O6	C18	1.211958
O7	C19	1.204916
O8	C25	1.428498
O8	C22	1.311290
N9	C18	1.367106
N9	H27	1.031277
N10	C18	1.378780
N10	C20	1.368540
N10	H38	1.012229
N11	C21	1.335469
N11	C20	1.321077
N12	C20	1.325917
N12	C22	1.317735
N13	C22	1.332435
N13	C21	1.317799
C14	C16	1.412345
C14	C15	1.374994
C15	C19	1.469688
C16	C17	1.362388
C16	H26	1.078353
C17	H28	1.079227
C21	C23	1.483947
C23	H31	1.091464
C23	H30	1.089752
C23	H29	1.085879
C24	H32	1.089328
C24	H34	1.089288
C24	H33	1.085449
C25	H35	1.089081
C25	H36	1.088897
C25	H37	1.085812

Solvation input


CPCM Dielectric	-0.05255284Eh
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	-1986.80360395	Eh
Nuclear Repulsion	2694.38391923	Eh
Electronic Energy	-4681.18752318	Eh
One Electron Energy	-8086.69273782	Eh
Two Electron Energy	3405.50521465	Eh
Potential Energy	-3967.39445966	Eh
Kinetic Energy	1980.59085571	Eh
Virial Ratio	2.00313682
Dispersion correction	-0.019396970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.20165	-15.96441	1.23724
y	7.28339	-4.03639	3.24700
z	1.47878	-2.68964	-1.21086
μ [Debye]			9.35297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80360395	Eh
Final Single Point Energy	-1986.82300092
CPCM Dielectric	-0.05255284	Eh
Nuclear Repulsion	2694.38391923	Eh
Dispersion correction	-0.019396970	Eh

Report data

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