pyroxsulam_CONF14_gas

Title:	pyroxsulam_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429202
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF14_gas
S	1.835814	1.228991	-1.150747
F	2.885205	-2.111198	-0.541186
F	4.296152	-0.459720	-0.551335
F	4.339402	-1.916101	1.011857
O	0.636552	2.636862	1.125286
O	2.607002	2.435141	-1.307869
O	2.058052	0.053970	-1.948750
O	-1.788822	-2.996272	-0.296700
O	-5.878617	-0.850889	0.306253
N	0.254694	1.694226	-1.400652
N	-2.018087	-0.692348	-0.593136
N	-0.739109	-0.384788	-0.893459
N	-2.030405	1.478913	-0.884237
N	1.030571	1.141506	2.785029
N	-4.089217	0.423001	-0.283614
C	1.878139	0.729075	0.577824
C	2.566833	-0.385661	1.047311
C	1.176582	1.499173	1.528997
C	-0.827891	0.913752	-1.064860
C	-2.796398	0.449631	-0.583211
C	2.428861	-0.737919	2.386144
C	3.520480	-1.220655	0.211537
C	-2.535226	-1.915424	-0.313791
C	1.625260	0.036160	3.196656
C	-3.867930	-1.960245	-0.007492
C	-4.595972	-0.748163	0.000531
C	-0.203833	3.346396	2.025372
C	-0.768802	-3.224062	-1.280616
C	-6.658412	0.335430	0.298766
H	0.093885	2.688175	-1.316575
H	2.935941	-1.594631	2.800737
H	1.473418	-0.233173	4.235077
H	-4.343811	-2.903023	0.213664
H	-0.552965	4.213664	1.472509
H	0.340171	3.668224	2.912447
H	-1.057835	2.742814	2.331870
H	0.140053	-2.674494	-1.055167
H	-1.114124	-2.951954	-2.278357
H	-0.581997	-4.294013	-1.248287
H	-6.292440	1.062243	1.024416
H	-7.665450	0.026676	0.566017
H	-6.666291	0.805920	-0.684655

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	O7	1.437662
S1	C16	1.799907
S1	O6	1.440214
S1	N10	1.666984
F2	C22	1.327868
F3	C22	1.327653
F4	C22	1.339698
O5	C27	1.421211
O5	C18	1.322479
O8	C23	1.313637
O8	C28	1.435416
O9	C26	1.322572
O9	C29	1.419679
N10	H30	1.010378
N10	C19	1.376185
N11	N12	1.349286
N11	C23	1.356975
N11	C20	1.382021
N12	C19	1.312809
N13	C20	1.317871
N13	C19	1.340922
N14	C18	1.314101
N14	C24	1.320940
N15	C20	1.327346
N15	C26	1.307350
C16	C18	1.410661
C16	C17	1.391889
C17	C21	1.391257
C17	C22	1.518281
C21	H31	1.078412
C21	C24	1.379095
C23	C25	1.368184
C24	H32	1.083473
C25	H33	1.078982
C25	C26	1.413949
C27	H35	1.089227
C27	H36	1.089758
C27	H34	1.086142
C28	H38	1.090311
C28	H39	1.086617
C28	H37	1.085758
C29	H40	1.090303
C29	H41	1.086682
C29	H42	1.090202

Total SCF energy

	Value	Units
Total Energy	-1943.81483419	Eh
Nuclear Repulsion	3325.30519565	Eh
Electronic Energy	-5269.12002984	Eh
One Electron Energy	-9285.30911753	Eh
Two Electron Energy	4016.18908769	Eh
Potential Energy	-3881.06666926	Eh
Kinetic Energy	1937.25183507	Eh
Virial Ratio	2.00338779
Dispersion correction	-0.023482339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.68344	30.85376	-1.82968
y	4.86152	-5.58941	-0.72789
z	8.15523	-6.50015	1.65508
μ [Debye]			6.53833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81483419	Eh
Final Single Point Energy	-1943.83831653
Nuclear Repulsion	3325.30519565	Eh
Dispersion correction	-0.023482339	Eh

Report data

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