thifensulfuron_CONF48_gas

Title:	thifensulfuron_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426111
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_CONF48_gas
S	-1.704026	-0.424217	-1.892216
S	-3.716417	1.447363	1.395877
O	-2.395071	-1.555141	-2.455365
O	-1.326054	0.703473	-2.705025
O	-1.516340	3.165837	1.085147
O	-1.194129	-2.590347	0.099721
O	-0.227817	1.909027	-0.246160
O	5.270677	-1.428655	1.738455
N	-0.283479	-0.934917	-1.178909
N	1.000326	-2.138750	0.348919
N	2.233751	-0.387755	-0.547679
N	3.137803	-1.833793	1.070337
N	4.414683	-0.030884	0.235507
C	-2.683992	0.127406	-0.518902
C	-2.440913	1.222419	0.273309
C	-3.894721	-0.529311	-0.208551
C	-4.553181	0.085732	0.812564
C	-0.250131	-1.926420	-0.238654
C	-1.269897	2.111699	0.312339
C	2.158089	-1.420728	0.272686
C	3.383751	0.288170	-0.518911
C	4.235743	-1.105682	0.999506
C	3.480234	1.476557	-1.410480
C	-0.457110	4.098367	1.260188
C	5.168421	-2.559031	2.591050
H	-4.243728	-1.413077	-0.718131
H	0.542364	-0.331750	-1.280586
H	-5.493781	-0.208576	1.250659
H	2.609996	2.117276	-1.270369
H	4.392420	2.033337	-1.218353
H	3.472918	1.158167	-2.454039
H	-0.168037	4.553284	0.313005
H	-0.841497	4.863121	1.928521
H	0.419146	3.629314	1.708084
H	4.376735	-2.435648	3.330356
H	6.128193	-2.632861	3.094563
H	4.979983	-3.473388	2.028228
H	1.008766	-2.893898	1.018610

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	1.774997
S1	N9	1.669603
S1	O4	1.440558
S1	O3	1.440024
S2	C15	1.713963
S2	C17	1.701313
O5	C24	1.422048
O5	C19	1.330103
O6	C18	1.202676
O7	C19	1.199553
O8	C25	1.419551
O8	C22	1.312039
N9	C18	1.366847
N9	H27	1.027699
N10	C18	1.397844
N10	C20	1.364471
N10	H38	1.009359
N11	C21	1.334242
N11	C20	1.321271
N12	C20	1.329176
N12	C22	1.319331
N13	C22	1.330753
N13	C21	1.316724
C14	C16	1.411899
C14	C15	1.373222
C15	C19	1.470925
C16	C17	1.361809
C16	H26	1.078202
C17	H28	1.078551
C21	C23	1.488781
C23	H31	1.091073
C23	H29	1.089709
C23	H30	1.085818
C24	H34	1.090159
C24	H32	1.089802
C24	H33	1.085942
C25	H35	1.090213
C25	H37	1.090104
C25	H36	1.086342

Total SCF energy

	Value	Units
Total Energy	-1986.77485844	Eh
Nuclear Repulsion	2695.12996177	Eh
Electronic Energy	-4681.90482021	Eh
One Electron Energy	-8087.43865223	Eh
Two Electron Energy	3405.53383202	Eh
Potential Energy	-3967.42618039	Eh
Kinetic Energy	1980.65132195	Eh
Virial Ratio	2.00309168
Dispersion correction	-0.019634705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22086	-15.61596	0.60490
y	4.95285	-4.24042	0.71242
z	7.39758	-5.14509	2.25249
μ [Debye]			6.19863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77485844	Eh
Final Single Point Energy	-1986.79449314
Nuclear Repulsion	2695.12996177	Eh
Dispersion correction	-0.019634705	Eh

Report data

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