pyroxasulfone_CONF16_gas

Title:	pyroxasulfone_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365860
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_CONF16_gas
S	0.068646	1.381656	1.776798
F	-2.022279	-1.703274	0.913954
F	-1.776279	-3.323298	-0.487283
F	-0.871534	-3.428420	1.465936
F	3.450535	1.053583	-2.109964
F	3.892439	1.921350	-0.184268
O	-1.790186	1.429750	-1.558578
O	1.195008	2.193362	1.350122
O	-0.653862	1.682181	2.999118
O	3.010289	-0.058663	-0.230225
N	-0.748215	1.367774	-0.726510
N	1.696012	-1.642749	-1.377260
N	0.582685	-2.340194	-1.232156
C	-3.038658	1.627822	-0.814109
C	-2.611501	1.511484	0.661878
C	-1.139079	1.399260	0.479108
C	0.656203	-0.340852	1.873052
C	-4.001699	0.540083	-1.245291
C	-3.541689	3.018678	-1.154485
C	0.873326	-0.993800	0.561349
C	0.079030	-1.961732	-0.081001
C	1.908068	-0.815691	-0.331691
C	-1.150726	-2.616092	0.440359
C	2.509398	-1.832425	-2.557709
C	3.005742	1.184599	-0.840119
H	-3.032141	0.641212	1.167284
H	-2.880768	2.388297	1.252800
H	1.583622	-0.251100	2.444992
H	-0.062031	-0.881153	2.486847
H	-4.948866	0.647990	-0.715961
H	-4.207780	0.597056	-2.314138
H	-3.603565	-0.450082	-1.025626
H	-3.733577	3.118115	-2.222792
H	-4.473009	3.222420	-0.624771
H	-2.818303	3.782433	-0.866195
H	2.222415	-1.140426	-3.346568
H	3.557771	-1.685649	-2.316137
H	2.357989	-2.850737	-2.900976
H	2.022824	1.654147	-0.853720

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	O9	1.451344
S1	O8	1.452450
S1	C17	1.822504
S1	C16	1.772825
F2	C23	1.348011
F3	C23	1.323623
F4	C23	1.337772
F5	C25	1.351855
F6	C25	1.326339
O7	N11	1.334871
O7	C14	1.467020
O10	C22	1.340999
O10	C25	1.384807
N11	C16	1.267786
N12	C22	1.349892
N12	N13	1.321734
N12	C24	1.446041
N13	C21	1.312273
C14	C15	1.540953
C14	C19	1.517688
C14	C18	1.515435
C15	C16	1.487960
C15	H27	1.091098
C15	H26	1.090755
C17	H28	1.093287
C17	C20	1.481232
C17	H29	1.088361
C18	H32	1.089583
C18	H30	1.090394
C18	H31	1.090023
C19	H35	1.090743
C19	H33	1.089949
C19	H34	1.090626
C20	C22	1.378381
C20	C21	1.407271
C21	C23	1.487381
C24	H37	1.085811
C24	H36	1.087897
C24	H38	1.085226
C25	H39	1.089398

Total SCF energy

	Value	Units
Total Energy	-1828.39575581	Eh
Nuclear Repulsion	2844.87130625	Eh
Electronic Energy	-4673.26706205	Eh
One Electron Energy	-8178.05438899	Eh
Two Electron Energy	3504.78732694	Eh
Potential Energy	-3650.77795341	Eh
Kinetic Energy	1822.38219761	Eh
Virial Ratio	2.00329983
Dispersion correction	-0.024551432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.49742	18.50221	-0.99521
y	13.23987	-13.65548	-0.41562
z	-8.83261	7.98058	-0.85203
μ [Debye]			3.49360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39575581	Eh
Final Single Point Energy	-1828.42030724
Nuclear Repulsion	2844.87130625	Eh
Dispersion correction	-0.024551432	Eh

Report data

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