thifensulfuron_CONF41_water

Title:	thifensulfuron_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426033
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_CONF41_water
S	-1.755910	-0.420544	-1.980958
S	-3.607707	1.325294	1.452104
O	-2.456458	-1.551636	-2.551191
O	-1.404014	0.689972	-2.838670
O	-1.160041	2.696309	1.441748
O	-1.274644	-2.508435	0.018493
O	-0.215091	1.823329	-0.393030
O	5.081963	-1.067425	1.868736
N	-0.321635	-0.939593	-1.320112
N	0.900157	-2.012139	0.347177
N	2.183382	-0.389554	-0.712185
N	2.989472	-1.589082	1.141883
N	4.320060	0.076352	0.127017
C	-2.714105	0.130043	-0.602364
C	-2.362357	1.106283	0.300320
C	-3.986946	-0.431252	-0.357463
C	-4.583049	0.137080	0.728110
C	-0.303879	-1.860115	-0.306931
C	-1.127770	1.898432	0.388869
C	2.062381	-1.295872	0.240756
C	3.334922	0.286086	-0.723434
C	4.090780	-0.873724	1.032167
C	3.491864	1.324909	-1.771467
C	-0.013031	3.517719	1.678890
C	4.941589	-2.045026	2.900265
H	-4.440386	-1.212025	-0.947156
H	0.517793	-0.352929	-1.446212
H	-5.554197	-0.097397	1.136776
H	4.412761	1.885688	-1.642899
H	3.499956	0.856781	-2.757066
H	2.644293	2.010036	-1.750549
H	0.155049	4.208330	0.853780
H	-0.232388	4.079031	2.581484
H	0.877628	2.910802	1.836340
H	5.876186	-2.021878	3.452634
H	4.790356	-3.041663	2.488531
H	4.120041	-1.799285	3.571696
H	0.877761	-2.697855	1.091566

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	1.766863
S1	N9	1.662310
S1	O3	1.447516
S1	O4	1.446633
S2	C15	1.710400
S2	C17	1.699209
O5	C24	1.430588
O5	C19	1.321440
O6	C18	1.211860
O7	C19	1.204155
O8	C25	1.428097
O8	C22	1.311416
N9	C18	1.369019
N9	H27	1.031850
N10	C18	1.378648
N10	C20	1.369353
N10	H38	1.012335
N11	C21	1.335163
N11	C20	1.320663
N12	C20	1.325707
N12	C22	1.317822
N13	C22	1.332107
N13	C21	1.318238
C14	C16	1.412499
C14	C15	1.375358
C15	C19	1.469539
C16	C17	1.362648
C16	H26	1.078403
C17	H28	1.079405
C21	C23	1.483967
C23	H30	1.091153
C23	H31	1.090052
C23	H29	1.085843
C24	H34	1.089226
C24	H32	1.089037
C24	H33	1.085295
C25	H37	1.089105
C25	H36	1.088890
C25	H35	1.085872

Solvation input


CPCM Dielectric	-0.05172282Eh
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	-1986.80220986	Eh
Nuclear Repulsion	2721.80483571	Eh
Electronic Energy	-4708.60704556	Eh
One Electron Energy	-8141.29839546	Eh
Two Electron Energy	3432.69134990	Eh
Potential Energy	-3967.39724796	Eh
Kinetic Energy	1980.59503810	Eh
Virial Ratio	2.00313399
Dispersion correction	-0.020188246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.71485	-15.72814	0.98671
y	4.70471	-3.79122	0.91349
z	8.28199	-4.62562	3.65636
μ [Debye]			9.90227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80220986	Eh
Final Single Point Energy	-1986.8223981
CPCM Dielectric	-0.05172282	Eh
Nuclear Repulsion	2721.80483571	Eh
Dispersion correction	-0.020188246	Eh

Report data

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