pyroxasulfone_CONF26_gas

Title:	pyroxasulfone_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365854
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_CONF26_gas
S	-2.126995	0.141147	-0.604734
F	-0.685885	-2.655889	-2.664545
F	1.242478	-3.618065	-2.690169
F	-0.150074	-4.013444	-1.090128
F	2.713059	0.052347	2.663425
F	0.638898	-0.465882	2.928210
O	-1.103315	2.776972	1.990879
O	-3.531826	-0.107743	-0.353249
O	-1.616553	0.325491	-1.950597
O	1.238443	0.734945	1.137174
N	-1.558175	1.593871	1.538396
N	2.378155	-0.612936	-0.414450
N	2.171938	-1.613783	-1.252294
C	-1.030708	3.744681	0.896198
C	-1.199819	2.878785	-0.363788
C	-1.634960	1.608243	0.276493
C	-1.174859	-1.154891	0.239771
C	0.316942	4.433208	0.980845
C	-2.185887	4.715382	1.074106
C	0.253810	-1.143083	-0.149394
C	0.908129	-1.937113	-1.110512
C	1.261680	-0.308286	0.276608
C	0.332522	-3.060576	-1.903750
C	3.690610	-0.021094	-0.312551
C	1.453421	0.491653	2.468061
H	-0.274326	2.731254	-0.926399
H	-1.939585	3.279931	-1.057671
H	-1.337720	-1.011104	1.307452
H	-1.671688	-2.083313	-0.044885
H	0.410807	5.172950	0.185459
H	0.436289	4.953258	1.931820
H	1.132351	3.717875	0.872349
H	-2.113708	5.240451	2.026579
H	-2.179082	5.460017	0.277225
H	-3.146645	4.199921	1.042953
H	4.305036	-0.551717	0.412134
H	4.159254	-0.078575	-1.289832
H	3.608807	1.021014	-0.017130
H	1.288650	1.423006	3.005931

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	C16	1.780739
S1	O8	1.448703
S1	O9	1.451165
S1	C17	1.816443
F2	C23	1.334066
F3	C23	1.325620
F4	C23	1.342698
F5	C25	1.348275
F6	C25	1.338678
O7	C14	1.462894
O7	N11	1.345870
O10	C25	1.369915
O10	C22	1.352570
N11	C16	1.264319
N12	C24	1.443329
N12	C22	1.347920
N12	N13	1.321440
N13	C21	1.312196
C14	C19	1.519326
C14	C15	1.538161
C14	C18	1.515716
C15	C16	1.487812
C15	H26	1.093085
C15	H27	1.090709
C17	C20	1.480771
C17	H28	1.089560
C17	H29	1.090796
C18	H32	1.090121
C18	H30	1.090260
C18	H31	1.090435
C19	H33	1.090006
C19	H35	1.090746
C19	H34	1.090664
C20	C21	1.407965
C20	C22	1.376287
C21	C23	1.490879
C24	H38	1.086257
C24	H36	1.088232
C24	H37	1.085361
C25	H39	1.088059

Total SCF energy

	Value	Units
Total Energy	-1828.39294941	Eh
Nuclear Repulsion	2829.04112135	Eh
Electronic Energy	-4657.43407076	Eh
One Electron Energy	-8146.43624066	Eh
Two Electron Energy	3489.00216990	Eh
Potential Energy	-3650.78326151	Eh
Kinetic Energy	1822.39031210	Eh
Virial Ratio	2.00329383
Dispersion correction	-0.024341777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51807	2.22718	1.70911
y	41.17437	-38.66360	2.51077
z	7.80416	-6.68869	1.11547
μ [Debye]			8.22431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39294941	Eh
Final Single Point Energy	-1828.41729119
Nuclear Repulsion	2829.04112135	Eh
Dispersion correction	-0.024341777	Eh

Report data

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