thifensulfuron_CONF52_water

Title:	thifensulfuron_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426024
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_CONF52_water
S	-1.715244	-0.352318	-1.926343
S	-3.793379	1.339190	1.402799
O	-2.354118	-1.504351	-2.527112
O	-1.363985	0.773047	-2.765329
O	-1.424716	2.835121	1.473660
O	-1.255264	-2.372002	0.144787
O	-0.317858	1.925402	-0.250631
O	5.260684	-1.270821	1.677757
N	-0.294066	-0.826376	-1.211512
N	0.936762	-1.922718	0.429899
N	2.256902	-0.387680	-0.714866
N	3.093185	-1.639910	1.091128
N	4.478541	-0.092907	-0.031730
C	-2.751127	0.161687	-0.591401
C	-2.486687	1.163363	0.312569
C	-4.007144	-0.454464	-0.397201
C	-4.677775	0.097505	0.652459
C	-0.276154	-1.746901	-0.201234
C	-1.288571	2.001363	0.458696
C	2.133764	-1.283940	0.248163
C	3.457640	0.188256	-0.816523
C	4.235792	-1.011499	0.901847
C	3.634563	1.186497	-1.900389
C	-0.323861	3.699901	1.771638
C	5.111924	-2.222570	2.732693
H	-4.397898	-1.262144	-0.995343
H	0.558024	-0.268731	-1.372915
H	-5.653915	-0.179809	1.020058
H	3.642967	0.676588	-2.865675
H	2.801248	1.887721	-1.916378
H	4.566653	1.732814	-1.790732
H	-0.640662	4.298470	2.620153
H	0.561802	3.125851	2.042833
H	-0.096722	4.353594	0.930333
H	4.872912	-3.212093	2.346109
H	4.346298	-1.913117	3.442508
H	6.074876	-2.254764	3.233321
H	0.916090	-2.602120	1.180015

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	1.766161
S1	N9	1.659958
S1	O3	1.447848
S1	O4	1.446972
S2	C15	1.710836
S2	C17	1.699102
O5	C24	1.431264
O5	C19	1.320545
O6	C18	1.212080
O7	C19	1.204657
O8	C25	1.428582
O8	C22	1.311369
N9	C18	1.366876
N9	H27	1.031056
N10	C18	1.378552
N10	C20	1.368897
N10	H38	1.012269
N11	C21	1.335593
N11	C20	1.321314
N12	C20	1.325818
N12	C22	1.317679
N13	C22	1.332030
N13	C21	1.318026
C14	C16	1.412421
C14	C15	1.374935
C15	C19	1.469380
C16	C17	1.362425
C16	H26	1.078336
C17	H28	1.079297
C21	C23	1.484100
C23	H29	1.091721
C23	H30	1.089213
C23	H31	1.085946
C24	H33	1.089715
C24	H34	1.089358
C24	H32	1.085645
C25	H36	1.088936
C25	H35	1.088912
C25	H37	1.085791

Solvation input


CPCM Dielectric	-0.05229217Eh
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	-1986.80321928	Eh
Nuclear Repulsion	2701.52146263	Eh
Electronic Energy	-4688.32468191	Eh
One Electron Energy	-8100.94014650	Eh
Two Electron Energy	3412.61546459	Eh
Potential Energy	-3967.39422080	Eh
Kinetic Energy	1980.59100152	Eh
Virial Ratio	2.00313655
Dispersion correction	-0.019554165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.73640	-15.90089	0.83552
y	4.20718	-3.38943	0.81775
z	7.77275	-4.23503	3.53772
μ [Debye]			9.47047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.80321928	Eh
Final Single Point Energy	-1986.82277344
CPCM Dielectric	-0.05229217	Eh
Nuclear Repulsion	2701.52146263	Eh
Dispersion correction	-0.019554165	Eh

Report data

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