tritosulfuron_CONF12_gas

Title:	tritosulfuron_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426980
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF12_gas
S	2.416415	0.150347	1.566510
F	3.437492	2.376187	-1.015244
F	2.835857	1.423794	-2.834784
F	1.531711	1.364281	-1.146210
F	-6.251411	0.217653	-0.673908
F	-5.354651	-1.632899	-1.309146
F	-5.946015	-1.369668	0.746968
O	2.427736	1.592451	1.510779
O	2.793744	-0.547724	2.767672
O	1.051510	-2.520070	1.198517
O	-2.419859	2.707215	0.492785
N	0.837164	-0.250928	1.171105
N	-0.978525	-1.647783	0.751029
N	-3.141873	-1.174762	0.233813
N	-1.632290	0.581446	0.627657
N	-3.870082	1.063968	0.087948
C	3.365971	-0.544921	0.214899
C	3.480027	0.020291	-1.064110
C	4.027157	-1.724993	0.521408
C	4.277682	-0.627955	-1.997227
C	2.819822	1.307208	-1.502520
C	4.814697	-2.356280	-0.427520
C	4.941553	-1.804631	-1.686010
C	0.380426	-1.532987	1.064331
C	-1.937097	-0.708206	0.533990
C	-4.041594	-0.234074	0.023497
C	-2.628800	1.423630	0.404618
C	-5.429433	-0.752755	-0.314779
C	-1.121331	3.176801	0.850228
H	3.924060	-2.157192	1.505050
H	4.389741	-0.217580	-2.989378
H	0.184985	0.518397	1.004542
H	5.321618	-3.277034	-0.174465
H	5.554130	-2.284365	-2.436949
H	-1.296440	-2.602980	0.662499
H	-0.373307	2.897369	0.108864
H	-0.814713	2.804453	1.828033
H	-1.204041	4.258439	0.887101

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	C17	1.792179
S1	N12	1.676723
S1	O8	1.443225
S1	O9	1.439608
F2	C21	1.327279
F3	C21	1.337452
F4	C21	1.337701
F5	C28	1.321481
F6	C28	1.330042
F7	C28	1.332196
O10	C24	1.201121
O11	C29	1.426342
O11	C27	1.303465
N12	C24	1.365169
N12	H32	1.022224
N13	C24	1.399316
N13	C25	1.359695
N13	H35	1.010598
N14	C25	1.326373
N14	C26	1.318569
N15	C25	1.328489
N15	C27	1.323651
N16	C27	1.330570
N16	C26	1.310909
C17	C18	1.402974
C17	C19	1.386970
C18	C21	1.511367
C18	C20	1.388230
C19	C22	1.385354
C19	H30	1.079341
C20	C23	1.386415
C20	H31	1.079504
C22	C23	1.379930
C22	H33	1.081108
C23	H34	1.081344
C26	C28	1.519723
C29	H37	1.090303
C29	H36	1.089607
C29	H38	1.085422

Total SCF energy

	Value	Units
Total Energy	-2072.98825006	Eh
Nuclear Repulsion	3256.93317209	Eh
Electronic Energy	-5329.92142214	Eh
One Electron Energy	-9334.19139787	Eh
Two Electron Energy	4004.26997573	Eh
Potential Energy	-4139.22343937	Eh
Kinetic Energy	2066.23518931	Eh
Virial Ratio	2.00326829
Dispersion correction	-0.020745507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.67116	-22.55028	1.12088
y	-2.23755	1.87486	-0.36269
z	6.02327	-6.99186	-0.96859
μ [Debye]			3.87661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98825006	Eh
Final Single Point Energy	-2073.00899556
Nuclear Repulsion	3256.93317209	Eh
Dispersion correction	-0.020745507	Eh

Report data

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