thifensulfuron_CONF11_gas

Title:	thifensulfuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426150
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_CONF11_gas
S	-1.618220	-1.680231	0.240974
S	-3.788699	1.943346	-0.488588
O	-2.200667	-2.529247	1.248061
O	-1.352489	-2.171579	-1.088862
O	-1.731292	2.188987	-2.382633
O	-0.882721	-0.182934	2.722745
O	-0.361451	0.562210	-1.685737
O	3.608774	-1.138665	-1.604661
N	-0.147035	-1.105765	0.774438
N	1.288443	0.083360	2.167364
N	3.478945	0.649018	1.923367
N	2.397446	-0.579993	0.234823
N	4.656778	0.019350	-0.016662
C	-2.641804	-0.233137	0.162425
C	-2.497013	0.835129	-0.688410
C	-3.791630	-0.145981	0.976880
C	-4.503487	0.986670	0.722449
C	0.001121	-0.401153	1.936728
C	-1.408221	1.146180	-1.625072
C	2.422328	0.041582	1.406372
C	4.571837	0.605406	1.167087
C	3.539994	-0.555421	-0.435199
C	5.786509	1.298726	1.682926
C	-0.751408	2.642929	-3.308693
C	2.442976	-1.767306	-2.129992
H	-4.061744	-0.885576	1.713387
H	0.631209	-1.119319	0.109274
H	-5.415847	1.302794	1.202936
H	6.687049	0.876759	1.245180
H	5.744363	2.354559	1.408041
H	5.831889	1.246201	2.768099
H	-1.188791	3.503419	-3.806022
H	0.167477	2.940866	-2.803693
H	-0.516157	1.875638	-4.045918
H	1.632142	-1.054977	-2.278418
H	2.093805	-2.574940	-1.485393
H	2.743911	-2.180862	-3.088188
H	1.385678	0.585221	3.038161

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	1.774253
S1	N9	1.667027
S1	O4	1.442394
S1	O3	1.440242
S2	C15	1.713630
S2	C17	1.700812
O5	C24	1.422611
O5	C19	1.328804
O6	C18	1.202755
O7	C19	1.200179
O8	C25	1.424867
O8	C22	1.308643
N9	C18	1.367240
N9	H27	1.023861
N10	C18	1.394684
N10	C20	1.366217
N10	H38	1.009756
N11	C21	1.329765
N11	C20	1.323896
N12	C20	1.326462
N12	C22	1.324745
N13	C22	1.323911
N13	C21	1.323608
C14	C16	1.411748
C14	C15	1.373345
C15	C19	1.469543
C16	C17	1.361754
C16	H26	1.078149
C17	H28	1.078519
C21	C23	1.490708
C23	H30	1.091843
C23	H31	1.087391
C23	H29	1.086577
C24	H33	1.090019
C24	H34	1.089761
C24	H32	1.085856
C25	H36	1.090734
C25	H35	1.089447
C25	H37	1.086154

Total SCF energy

	Value	Units
Total Energy	-1986.77569896	Eh
Nuclear Repulsion	2723.20271023	Eh
Electronic Energy	-4709.97840919	Eh
One Electron Energy	-8143.28700122	Eh
Two Electron Energy	3433.30859203	Eh
Potential Energy	-3967.42547523	Eh
Kinetic Energy	1980.64977627	Eh
Virial Ratio	2.00309289
Dispersion correction	-0.020556977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.02158	-14.89657	0.12501
y	6.27532	-4.29302	1.98230
z	-6.00263	5.29128	-0.71136
μ [Debye]			5.36263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77569896	Eh
Final Single Point Energy	-1986.79625594
Nuclear Repulsion	2723.20271023	Eh
Dispersion correction	-0.020556977	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License