pyroxasulfone_CONF5_gas

Title:	pyroxasulfone_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365850
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14F5N3O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyroxasulfone_CONF5_gas
S	-0.046146	1.750069	-0.909924
F	-1.490605	-3.371835	0.688742
F	-2.010458	-1.549896	-0.337618
F	-0.887995	-3.066203	-1.356871
F	3.805546	-0.129887	-1.551178
F	4.853052	1.174160	-0.165666
O	-2.324702	1.029429	2.063062
O	-0.609098	2.412301	-2.073719
O	1.052778	2.344714	-0.165291
O	3.147517	0.091386	0.566792
N	-1.173092	1.169224	1.403156
N	1.973328	-1.649877	1.428752
N	0.861258	-2.360156	1.312917
C	-3.456368	1.439142	1.225996
C	-2.837172	1.582680	-0.175375
C	-1.398031	1.476160	0.193097
C	0.491661	0.091670	-1.423713
C	-3.945563	2.773842	1.761414
C	-4.514555	0.359455	1.319209
C	0.926393	-0.759674	-0.292944
C	0.230418	-1.843775	0.289997
C	2.058292	-0.683126	0.498493
C	-1.040268	-2.469489	-0.168110
C	2.912565	-1.919886	2.491873
C	3.649547	0.742790	-0.534339
H	-3.075595	2.536446	-0.646939
H	-3.140017	0.793370	-0.867200
H	-0.335186	-0.348571	-1.979702
H	1.282431	0.287694	-2.153482
H	-3.162203	3.531708	1.715819
H	-4.790540	3.129054	1.170355
H	-4.272438	2.685202	2.797436
H	-4.868396	0.242298	2.343484
H	-5.371744	0.623703	0.699161
H	-4.132101	-0.601012	0.977463
H	2.911941	-1.116987	3.226877
H	2.600296	-2.843394	2.967856
H	3.918418	-2.040224	2.095890
H	3.031344	1.578134	-0.859651

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	O8	1.452544
S1	C17	1.817554
S1	O9	1.454550
S1	C16	1.766147
F2	C23	1.323339
F3	C23	1.347462
F4	C23	1.338808
F5	C25	1.349023
F6	C25	1.330573
O7	C14	1.466019
O7	N11	1.334625
O10	C25	1.374355
O10	C22	1.338262
N11	C16	1.268483
N12	C24	1.444056
N12	C22	1.344324
N12	N13	1.324618
N13	C21	1.308042
C14	C18	1.519016
C14	C15	1.538781
C14	C19	1.514653
C15	C16	1.489377
C15	H26	1.090361
C15	H27	1.092404
C17	H28	1.089317
C17	H29	1.093757
C17	C20	1.480681
C18	H30	1.090914
C18	H32	1.089975
C18	H31	1.090648
C19	H35	1.088833
C19	H34	1.090440
C19	H33	1.089986
C20	C22	1.383267
C20	C21	1.414028
C21	C23	1.488631
C24	H38	1.087669
C24	H36	1.088521
C24	H37	1.084868
C25	H39	1.088946

Total SCF energy

	Value	Units
Total Energy	-1828.39404298	Eh
Nuclear Repulsion	2820.86592212	Eh
Electronic Energy	-4649.25996510	Eh
One Electron Energy	-8130.05308046	Eh
Two Electron Energy	3480.79311536	Eh
Potential Energy	-3650.76630137	Eh
Kinetic Energy	1822.37225839	Eh
Virial Ratio	2.00330437
Dispersion correction	-0.023573424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.57772	21.81755	-0.76017
y	14.46624	-14.65825	-0.19201
z	12.10343	-11.77260	0.33083
μ [Debye]			2.16304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39404298	Eh
Final Single Point Energy	-1828.4176164
Nuclear Repulsion	2820.86592212	Eh
Dispersion correction	-0.023573424	Eh

Report data

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