thifensulfuron_CONF22_water

Title:	thifensulfuron_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426052
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_CONF22_water
S	-1.702745	-1.748706	-0.007714
S	-3.606636	2.063206	0.337863
O	-1.444962	-2.190275	1.345343
O	-2.328570	-2.661839	-0.940132
O	-1.275301	2.524993	1.827725
O	-1.028949	-0.516139	-2.580117
O	-0.342723	0.489448	1.755490
O	3.596430	-1.138070	1.649873
N	-0.220836	-1.286105	-0.604528
N	1.137317	-0.117843	-2.095349
N	3.283333	0.612843	-1.882940
N	2.314924	-0.680136	-0.174237
N	4.523296	0.093676	0.048028
C	-2.671237	-0.270918	-0.018896
C	-2.379876	0.907236	0.628490
C	-3.887851	-0.232590	-0.735493
C	-4.502219	0.977447	-0.613145
C	-0.104683	-0.640635	-1.806613
C	-1.220679	1.258438	1.460126
C	2.283454	-0.066066	-1.347618
C	4.386227	0.666370	-1.139917
C	3.459952	-0.567465	0.477772
C	5.551268	1.399586	-1.696413
C	-0.202996	3.025228	2.633718
C	2.496156	-1.862782	2.204161
H	-4.291481	-1.050305	-1.311001
H	0.577100	-1.257672	0.041614
H	-5.441166	1.277796	-1.052349
H	5.232598	2.249018	-2.296252
H	6.219984	1.736528	-0.908715
H	6.115872	0.730811	-2.350277
H	0.749194	2.950678	2.109750
H	-0.434591	4.069734	2.817558
H	-0.143570	2.494469	3.583227
H	2.852020	-2.252487	3.153273
H	2.202452	-2.694576	1.564285
H	1.643410	-1.209188	2.383755
H	1.185824	0.357745	-2.987752

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	1.766907
S1	N9	1.663202
S1	O4	1.447367
S1	O3	1.446443
S2	C15	1.710459
S2	C17	1.698634
O5	C24	1.431677
O5	C19	1.319952
O6	C18	1.211642
O7	C19	1.203907
O8	C25	1.429351
O8	C22	1.310739
N9	C18	1.369354
N9	H27	1.027137
N10	C18	1.378131
N10	C20	1.369457
N10	H38	1.012383
N11	C21	1.330911
N11	C20	1.321834
N12	C20	1.324725
N12	C22	1.322460
N13	C21	1.325888
N13	C22	1.323816
C14	C16	1.412491
C14	C15	1.375517
C15	C19	1.469251
C16	C17	1.362574
C16	H26	1.078325
C17	H28	1.079227
C21	C23	1.484794
C23	H31	1.092509
C23	H29	1.087608
C23	H30	1.086821
C24	H34	1.089405
C24	H32	1.089388
C24	H33	1.085553
C25	H36	1.089764
C25	H37	1.089319
C25	H35	1.085966

Solvation input


CPCM Dielectric	-0.04931694Eh
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	-1986.80260995	Eh
Nuclear Repulsion	2743.03401382	Eh
Electronic Energy	-4729.83662378	Eh
One Electron Energy	-8183.46294225	Eh
Two Electron Energy	3453.62631848	Eh
Potential Energy	-3967.39134677	Eh
Kinetic Energy	1980.58873682	Eh
Virial Ratio	2.00313739
Dispersion correction	-0.020894253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80153	-15.21686	0.58467
y	6.95378	-3.84452	3.10926
z	4.49840	-4.14809	0.35031
μ [Debye]			8.09078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80260995	Eh
Final Single Point Energy	-1986.82350421
CPCM Dielectric	-0.04931694	Eh
Nuclear Repulsion	2743.03401382	Eh
Dispersion correction	-0.020894253	Eh

Report data

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