thifensulfuron_CONF46_water

Title:	thifensulfuron_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426029
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_CONF46_water
S	-1.966398	-1.743113	0.324275
S	-3.593008	2.195743	-0.031705
O	-1.823065	-1.979971	1.744741
O	-2.619037	-2.743463	-0.494063
O	-1.251055	2.748202	1.409594
O	-1.053535	-0.841832	-2.311674
O	-0.425625	0.678349	1.647176
O	5.432263	0.624928	-0.978670
N	-0.421903	-1.501197	-0.234394
N	1.103656	-0.557349	-1.713621
N	2.128574	-1.097705	0.304357
N	3.270814	0.051026	-1.399682
N	4.364240	-0.474177	0.625270
C	-2.813491	-0.221087	0.026436
C	-2.448537	1.027492	0.471667
C	-4.015613	-0.224469	-0.715117
C	-4.545466	1.026722	-0.814538
C	-0.188687	-0.969544	-1.471681
C	-1.264901	1.439122	1.238122
C	2.199008	-0.541180	-0.891729
C	3.245763	-1.038772	1.034304
C	4.315078	0.055230	-0.595902
C	3.208148	-1.674290	2.374769
C	-0.139356	3.309719	2.114766
C	5.488679	1.257101	-2.258530
H	-4.467711	-1.099293	-1.154545
H	0.352969	-1.491916	0.445824
H	-5.455236	1.309465	-1.321571
H	2.311447	-1.377565	2.916903
H	3.169499	-2.759151	2.260199
H	4.086715	-1.420940	2.960586
H	0.791262	3.131754	1.579644
H	-0.329140	4.376402	2.164723
H	-0.066606	2.907093	3.122807
H	4.757915	2.060400	-2.338251
H	5.333331	0.540804	-3.063781
H	6.489116	1.672202	-2.334124
H	1.240076	-0.140890	-2.626149

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	1.767155
S1	N9	1.660150
S1	O4	1.447866
S1	O3	1.447194
S2	C15	1.711142
S2	C17	1.699004
O5	C24	1.431238
O5	C19	1.320335
O6	C18	1.212378
O7	C19	1.204361
O8	C25	1.428589
O8	C22	1.311171
N9	C18	1.366720
N9	H27	1.031120
N10	C18	1.377893
N10	C20	1.369512
N10	H38	1.012302
N11	C21	1.335817
N11	C20	1.321099
N12	C20	1.325704
N12	C22	1.317789
N13	C22	1.331897
N13	C21	1.317978
C14	C16	1.412448
C14	C15	1.374908
C15	C19	1.468975
C16	C17	1.362390
C16	H26	1.078335
C17	H28	1.079216
C21	C23	1.483962
C23	H30	1.091578
C23	H29	1.089049
C23	H31	1.085932
C24	H32	1.088153
C24	H34	1.087909
C24	H33	1.084586
C25	H35	1.088881
C25	H36	1.088873
C25	H37	1.085770

Solvation input


CPCM Dielectric	-0.05217855Eh
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	-1986.80247941	Eh
Nuclear Repulsion	2715.21005341	Eh
Electronic Energy	-4702.01253282	Eh
One Electron Energy	-8128.27415826	Eh
Two Electron Energy	3426.26162544	Eh
Potential Energy	-3967.40712545	Eh
Kinetic Energy	1980.60464604	Eh
Virial Ratio	2.00312926
Dispersion correction	-0.019909503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.43486	-16.10208	1.33278
y	7.51458	-4.03701	3.47758
z	2.42592	-3.19083	-0.76490
μ [Debye]			9.66383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80247941	Eh
Final Single Point Energy	-1986.82238891
CPCM Dielectric	-0.05217855	Eh
Nuclear Repulsion	2715.21005341	Eh
Dispersion correction	-0.019909503	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License