thifensulfuron_CONF34_gas

Title:	thifensulfuron_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426125
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_CONF34_gas
S	-1.624611	-1.660915	0.012431
S	-3.772960	2.024725	0.417703
O	-1.326492	-2.007599	1.380289
O	-2.235804	-2.609663	-0.882262
O	-1.707551	2.413166	2.288404
O	-0.940291	-0.487760	-2.651325
O	-0.328122	0.758401	1.681637
O	3.665713	-0.958575	1.638565
N	-0.165103	-1.157080	-0.616608
N	1.248506	-0.189104	-2.192197
N	3.450108	0.373860	-2.081259
N	2.404903	-0.615691	-0.220827
N	4.676139	-0.017812	-0.108843
C	-2.639646	-0.206938	-0.041275
C	-2.483531	0.933954	0.706738
C	-3.796022	-0.189436	-0.851238
C	-4.500714	0.965481	-0.696882
C	-0.038431	-0.616006	-1.865938
C	-1.383763	1.323492	1.600636
C	2.403242	-0.149398	-1.463273
C	4.563614	0.413585	-1.354729
C	3.566710	-0.523677	0.408220
C	5.783095	0.968987	-2.007912
C	-0.719317	2.939413	3.166447
C	2.512811	-1.508331	2.269632
H	-4.076028	-0.992438	-1.513885
H	0.629391	-1.098356	0.026154
H	-5.415470	1.240818	-1.197426
H	6.236052	0.203009	-2.640463
H	5.529113	1.809078	-2.650779
H	6.516315	1.270006	-1.264970
H	0.183287	3.225833	2.626107
H	-1.164634	3.818657	3.622788
H	-0.453975	2.220415	3.941320
H	2.139385	-2.383499	1.736745
H	1.711220	-0.775682	2.356384
H	2.840578	-1.807631	3.260851
H	1.326136	0.195908	-3.122435

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	1.774043
S1	N9	1.667244
S1	O3	1.442255
S1	O4	1.440193
S2	C15	1.713461
S2	C17	1.701154
O5	C24	1.422850
O5	C19	1.328628
O6	C18	1.202760
O7	C19	1.200111
O8	C25	1.424661
O8	C22	1.308697
N9	C18	1.367345
N9	H27	1.023627
N10	C18	1.394596
N10	C20	1.366134
N10	H38	1.009754
N11	C21	1.330158
N11	C20	1.323493
N12	C20	1.327066
N12	C22	1.324372
N13	C22	1.324419
N13	C21	1.323252
C14	C16	1.411932
C14	C15	1.373146
C15	C19	1.469790
C16	C17	1.361708
C16	H26	1.078108
C17	H28	1.078487
C21	C23	1.490722
C23	H29	1.091794
C23	H30	1.087905
C23	H31	1.086364
C24	H32	1.090274
C24	H34	1.089859
C24	H33	1.086105
C25	H35	1.090566
C25	H36	1.089426
C25	H37	1.086060

Total SCF energy

	Value	Units
Total Energy	-1986.77581707	Eh
Nuclear Repulsion	2718.58144073	Eh
Electronic Energy	-4705.35725780	Eh
One Electron Energy	-8134.06240890	Eh
Two Electron Energy	3428.70515110	Eh
Potential Energy	-3967.42221620	Eh
Kinetic Energy	1980.64639913	Eh
Virial Ratio	2.00309466
Dispersion correction	-0.020433159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21948	-15.06327	0.15621
y	6.36794	-4.38298	1.98497
z	4.88191	-4.39234	0.48957
μ [Debye]			5.21172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77581707	Eh
Final Single Point Energy	-1986.79625023
Nuclear Repulsion	2718.58144073	Eh
Dispersion correction	-0.020433159	Eh

Report data

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