tritosulfuron_CONF14_gas

Title:	tritosulfuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426978
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_CONF14_gas
S	2.382312	0.978246	-1.243427
F	2.927333	-0.215221	3.164083
F	3.426989	1.564565	2.087817
F	1.555444	0.546257	1.715000
F	-6.238032	-0.271903	0.679662
F	-6.021186	-0.431542	-1.461174
F	-5.476089	-2.086845	-0.192191
O	2.749521	1.034540	-2.634042
O	2.364636	2.170996	-0.431095
O	1.060133	-1.498780	-2.369444
O	-2.441391	2.475232	1.060454
N	0.821080	0.384555	-1.108267
N	-0.978566	-1.031595	-1.523226
N	-3.159199	-0.895721	-0.886392
N	-1.643814	0.766669	-0.206923
N	-3.896499	0.905552	0.446367
C	3.379634	-0.296215	-0.475303
C	3.532255	-0.473545	0.907884
C	4.046920	-1.123520	-1.366411
C	4.379756	-1.480194	1.349426
C	2.858683	0.371577	1.964188
C	4.882221	-2.126920	-0.902532
C	5.051859	-2.300552	0.455896
C	0.379157	-0.753202	-1.719111
C	-1.946986	-0.356436	-0.848243
C	-4.067066	-0.209853	-0.221542
C	-2.648431	1.360641	0.417811
C	-5.479688	-0.762110	-0.287127
C	-1.137501	3.051787	1.051528
H	3.913279	-0.985833	-2.428640
H	4.524467	-1.638567	2.407517
H	0.161603	0.928197	-0.547096
H	5.393281	-2.765969	-1.609239
H	5.703869	-3.076336	0.833241
H	-1.291305	-1.877379	-1.979623
H	-0.803394	3.276078	0.038156
H	-0.407256	2.403845	1.534765
H	-1.225843	3.976565	1.612930

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	1.791345
S1	N12	1.675763
S1	O9	1.443208
S1	O8	1.439382
F2	C21	1.337458
F3	C21	1.327206
F4	C21	1.338297
F5	C28	1.322902
F6	C28	1.334497
F7	C28	1.328137
O10	C24	1.201061
O11	C29	1.425701
O11	C27	1.303138
N12	C24	1.364887
N12	H32	1.022433
N13	C24	1.399745
N13	C25	1.359882
N13	H35	1.010670
N14	C25	1.327307
N14	C26	1.317825
N15	C25	1.328371
N15	C27	1.323764
N16	C27	1.328757
N16	C26	1.311230
C17	C18	1.402835
C17	C19	1.387003
C18	C21	1.511194
C18	C20	1.388006
C19	C22	1.385541
C19	H30	1.079420
C20	C23	1.386761
C20	H31	1.079620
C22	C23	1.379946
C22	H33	1.081203
C23	H34	1.081364
C26	C28	1.518154
C29	H36	1.090347
C29	H37	1.089314
C29	H38	1.085445

Total SCF energy

	Value	Units
Total Energy	-2072.98822151	Eh
Nuclear Repulsion	3254.18208445	Eh
Electronic Energy	-5327.17030596	Eh
One Electron Energy	-9328.69341357	Eh
Two Electron Energy	4001.52310761	Eh
Potential Energy	-4139.23182447	Eh
Kinetic Energy	2066.24360296	Eh
Virial Ratio	2.00326419
Dispersion correction	-0.020744884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.02007	-22.83475	1.18532
y	0.94298	-1.81213	-0.86915
z	-5.47720	6.17150	0.69430
μ [Debye]			4.13186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98822151	Eh
Final Single Point Energy	-2073.00896639
Nuclear Repulsion	3254.18208445	Eh
Dispersion correction	-0.020744884	Eh

Report data

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