thifensulfuron_CONF2_gas

Title:	thifensulfuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426141
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_CONF2_gas
S	-1.614318	-1.667383	0.247769
S	-3.807832	1.930203	-0.539137
O	-2.192804	-2.505066	1.266498
O	-1.342264	-2.177149	-1.073496
O	-1.744569	2.170659	-2.423033
O	-0.887180	-0.164338	2.728808
O	-0.372987	0.549026	-1.717499
O	3.630391	-1.122261	-1.574972
N	-0.148275	-1.073261	0.775264
N	1.287346	0.095868	2.184910
N	3.475739	0.670672	1.949179
N	2.406401	-0.563519	0.256329
N	4.664337	0.046372	0.014195
C	-2.647790	-0.228877	0.145883
C	-2.507798	0.828176	-0.719461
C	-3.801348	-0.138616	0.955203
C	-4.520568	0.985022	0.682707
C	-0.001337	-0.380941	1.944748
C	-1.419896	1.132485	-1.659522
C	2.424119	0.057559	1.428422
C	4.571622	0.633141	1.197006
C	3.552770	-0.536553	-0.407211
C	5.795766	1.285424	1.743228
C	-0.767980	2.618139	-3.355640
C	2.471637	-1.760966	-2.103255
H	-4.068511	-0.870036	1.700902
H	0.633907	-1.093658	0.115331
H	-5.437195	1.301876	1.154606
H	6.475308	1.564301	0.942465
H	5.536653	2.156368	2.340787
H	6.318494	0.584468	2.397117
H	-1.212353	3.466850	-3.866967
H	0.147809	2.932251	-2.854674
H	-0.525260	1.841429	-4.080487
H	1.656347	-1.055270	-2.258346
H	2.125679	-2.568541	-1.457090
H	2.780044	-2.175938	-3.058382
H	1.381423	0.596724	3.056577

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	1.774188
S1	N9	1.667487
S1	O4	1.442087
S1	O3	1.440197
S2	C15	1.713788
S2	C17	1.701253
O5	C24	1.422575
O5	C19	1.328972
O6	C18	1.202657
O7	C19	1.199918
O8	C25	1.424689
O8	C22	1.308719
N9	C18	1.366964
N9	H27	1.023590
N10	C18	1.394894
N10	C20	1.366014
N10	H38	1.009708
N11	C21	1.329711
N11	C20	1.324009
N12	C20	1.326595
N12	C22	1.324830
N13	C22	1.323996
N13	C21	1.323607
C14	C16	1.412035
C14	C15	1.373237
C15	C19	1.469643
C16	C17	1.361651
C16	H26	1.078155
C17	H28	1.078559
C21	C23	1.490758
C23	H31	1.091858
C23	H30	1.087548
C23	H29	1.086633
C24	H33	1.090093
C24	H34	1.089768
C24	H32	1.085925
C25	H36	1.090593
C25	H35	1.089384
C25	H37	1.086087

Total SCF energy

	Value	Units
Total Energy	-1986.77572563	Eh
Nuclear Repulsion	2720.22181130	Eh
Electronic Energy	-4706.99753693	Eh
One Electron Energy	-8137.33505128	Eh
Two Electron Energy	3430.33751435	Eh
Potential Energy	-3967.42345857	Eh
Kinetic Energy	1980.64773294	Eh
Virial Ratio	2.00309393
Dispersion correction	-0.020462273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.10602	-14.97622	0.12980
y	6.02997	-4.10446	1.92551
z	-5.85219	5.14003	-0.71216
μ [Debye]			5.22871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77572563	Eh
Final Single Point Energy	-1986.7961879
Nuclear Repulsion	2720.2218113	Eh
Dispersion correction	-0.020462273	Eh

Report data

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