tritosulfuron_CONF2_gas

Title:	tritosulfuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426972
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_CONF2_gas
S	2.364630	0.063381	1.587214
F	1.695342	1.532688	-1.064818
F	3.611760	2.465303	-0.680620
F	3.136315	1.725640	-2.630318
F	-6.193028	0.132969	-1.031300
F	-5.444208	-1.879484	-1.148760
F	-6.102967	-1.088650	0.744002
O	2.373667	1.504965	1.632567
O	2.679728	-0.718765	2.753547
O	1.010085	-2.579070	1.063974
O	-2.479715	2.657899	0.419349
N	0.808386	-0.308828	1.076505
N	-1.006981	-1.693322	0.598712
N	-3.172882	-1.225255	0.099604
N	-1.670462	0.535717	0.515018
N	-3.916329	1.009573	0.001318
C	3.384537	-0.542343	0.244574
C	3.596394	0.127207	-0.969685
C	3.989573	-1.766891	0.485642
C	4.427479	-0.467619	-1.909133
C	3.007457	1.473076	-1.323115
C	4.812473	-2.343150	-0.468495
C	5.031634	-1.691510	-1.664808
C	0.345555	-1.586576	0.936610
C	-1.969138	-0.753275	0.403015
C	-4.080066	-0.288856	-0.087232
C	-2.676717	1.373714	0.313417
C	-5.482420	-0.785786	-0.397590
C	-1.180942	3.139119	0.756759
H	3.814951	-2.276785	1.420746
H	4.613717	0.022532	-2.852732
H	0.166767	0.469291	0.915173
H	5.274784	-3.299541	-0.267482
H	5.672003	-2.128556	-2.418659
H	-1.324131	-2.647043	0.492693
H	-1.276332	4.219251	0.806334
H	-0.445319	2.876733	-0.002888
H	-0.849432	2.760831	1.724017

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	1.791590
S1	N12	1.679660
S1	O8	1.442326
S1	O9	1.439226
F2	C21	1.338625
F3	C21	1.327590
F4	C21	1.337600
F5	C28	1.323126
F6	C28	1.327363
F7	C28	1.334180
O10	C24	1.201194
O11	C29	1.425563
O11	C27	1.303519
N12	C24	1.366171
N12	H32	1.021358
N13	C24	1.398186
N13	C25	1.359313
N13	H35	1.010647
N14	C25	1.328090
N14	C26	1.317093
N15	C25	1.327875
N15	C27	1.324927
N16	C27	1.329151
N16	C26	1.311705
C17	C18	1.402714
C17	C19	1.386975
C18	C21	1.511001
C18	C20	1.388194
C19	C22	1.385502
C19	H30	1.079307
C20	C23	1.386581
C20	H31	1.079496
C22	C23	1.379794
C22	H33	1.081120
C23	H34	1.081376
C26	C28	1.519822
C29	H38	1.090224
C29	H37	1.089519
C29	H36	1.085469

Total SCF energy

	Value	Units
Total Energy	-2072.98823453	Eh
Nuclear Repulsion	3245.90336648	Eh
Electronic Energy	-5318.89160100	Eh
One Electron Energy	-9312.15092908	Eh
Two Electron Energy	3993.25932808	Eh
Potential Energy	-4139.21886780	Eh
Kinetic Energy	2066.23063327	Eh
Virial Ratio	2.00327050
Dispersion correction	-0.020524246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.19275	-22.02133	1.17141
y	-2.66299	2.34634	-0.31666
z	5.12090	-6.19674	-1.07584
μ [Debye]			4.12204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98823453	Eh
Final Single Point Energy	-2073.00875877
Nuclear Repulsion	3245.90336648	Eh
Dispersion correction	-0.020524246	Eh

Report data

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