tritosulfuron_CONF5_gas

Title:	tritosulfuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426968
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_CONF5_gas
S	2.322762	0.557446	-1.562082
F	2.933579	0.570341	2.994737
F	3.334856	2.036616	1.491022
F	1.518880	0.865233	1.419948
F	-5.708595	-0.669206	1.732114
F	-6.327581	-0.161441	-0.270627
F	-5.536002	-2.119262	0.150117
O	2.652155	0.221228	-2.922249
O	2.326679	1.927720	-1.109677
O	0.982407	-2.141226	-1.843617
O	-2.440237	2.686877	0.373509
N	0.764947	0.042668	-1.230457
N	-1.027570	-1.433980	-1.098265
N	-3.156040	-1.141597	-0.350642
N	-1.667408	0.679597	-0.365372
N	-3.865574	0.976990	0.406067
C	3.355295	-0.446833	-0.500256
C	3.538310	-0.235620	0.874170
C	4.040417	-1.460059	-1.153118
C	4.437121	-1.051746	1.546751
C	2.830473	0.824730	1.685985
C	4.927652	-2.266834	-0.459796
C	5.130976	-2.055917	0.888510
C	0.316601	-1.229807	-1.432922
C	-1.967612	-0.592867	-0.589736
C	-4.037484	-0.298392	0.141053
C	-2.647785	1.422886	0.130242
C	-5.427414	-0.832272	0.442219
C	-1.157400	3.247748	0.104282
H	3.882346	-1.619616	-2.208825
H	4.606900	-0.912512	2.603719
H	0.121037	0.735628	-0.842406
H	5.455096	-3.052557	-0.982268
H	5.826670	-2.671607	1.441749
H	-1.342876	-2.383333	-1.241961
H	-1.236989	4.295472	0.376715
H	-0.897331	3.168477	-0.951516
H	-0.377829	2.777272	0.702712

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	1.789462
S1	N12	1.673846
S1	O9	1.443030
S1	O8	1.439304
F2	C21	1.337227
F3	C21	1.327057
F4	C21	1.338915
F5	C28	1.330219
F6	C28	1.329836
F7	C28	1.324182
O10	C24	1.201105
O11	C29	1.425738
O11	C27	1.303813
N12	C24	1.364258
N12	H32	1.022447
N13	C24	1.400171
N13	C25	1.360056
N13	H35	1.010612
N14	C25	1.330651
N14	C26	1.315181
N15	C25	1.326509
N15	C27	1.326368
N16	C27	1.325863
N16	C26	1.313920
C17	C18	1.402552
C17	C19	1.386452
C18	C21	1.511429
C18	C20	1.387908
C19	C22	1.385196
C19	H30	1.079334
C20	C23	1.386750
C20	H31	1.079533
C22	C23	1.379767
C22	H33	1.080988
C23	H34	1.081267
C26	C28	1.519090
C29	H37	1.090243
C29	H38	1.089586
C29	H36	1.085486

Total SCF energy

	Value	Units
Total Energy	-2072.98836369	Eh
Nuclear Repulsion	3258.70029472	Eh
Electronic Energy	-5331.68865841	Eh
One Electron Energy	-9337.73597172	Eh
Two Electron Energy	4006.04731331	Eh
Potential Energy	-4139.23610374	Eh
Kinetic Energy	2066.24774005	Eh
Virial Ratio	2.00326225
Dispersion correction	-0.020764845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07417	-22.81110	1.26307
y	-0.14346	-0.48216	-0.62562
z	-7.96234	8.67823	0.71589
μ [Debye]			4.01832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98836369	Eh
Final Single Point Energy	-2073.00912853
Nuclear Repulsion	3258.70029472	Eh
Dispersion correction	-0.020764845	Eh

Report data

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