pyroxasulfone_CONF25_gas

Title:	pyroxasulfone_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365855
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_CONF25_gas
S	-1.489450	0.630592	-1.378691
F	0.958944	-2.925785	-2.770826
F	0.347422	-4.518334	-1.451583
F	-1.075567	-3.029344	-2.085981
F	2.740412	1.190089	0.214589
F	3.172079	0.478596	2.200433
O	-0.336937	3.547994	0.850575
O	-2.319730	-0.351208	-0.707354
O	-1.880445	1.199860	-2.653796
O	1.060281	0.435082	1.486546
N	-0.231744	2.600102	-0.100010
N	1.138114	-1.917256	1.418057
N	0.898918	-2.925846	0.596998
C	-1.647488	3.485201	1.499070
C	-2.409937	2.418082	0.690562
C	-1.316436	1.961729	-0.210256
C	0.203134	-0.002238	-1.547254
C	-2.272407	4.863514	1.403256
C	-1.415157	3.054459	2.936924
C	0.565872	-0.969768	-0.488239
C	0.550109	-2.376222	-0.542490
C	0.959332	-0.729272	0.807254
C	0.190401	-3.228257	-1.711535
C	1.579740	-2.179780	2.767126
C	2.247061	1.118604	1.456717
H	-3.249191	2.826756	0.122357
H	-2.796932	1.604193	1.305334
H	0.210849	-0.458791	-2.537531
H	0.860911	0.865872	-1.587512
H	-1.658702	5.611217	1.906211
H	-2.397516	5.168398	0.364248
H	-3.254695	4.864832	1.876397
H	-2.363219	2.990517	3.471934
H	-0.938681	2.074095	2.980441
H	-0.782024	3.768771	3.464222
H	2.665693	-2.230788	2.821351
H	1.224169	-1.401476	3.436697
H	1.160790	-3.133277	3.072976
H	2.068646	2.114810	1.856410

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	1.779635
S1	O9	1.450116
S1	O8	1.450514
S1	C17	1.814863
F2	C23	1.343222
F3	C23	1.325341
F4	C23	1.335085
F5	C25	1.338427
F6	C25	1.348474
O7	C14	1.463568
O7	N11	1.346542
O10	C22	1.351795
O10	C25	1.369868
N11	C16	1.263420
N12	C24	1.443586
N12	N13	1.322349
N12	C22	1.347720
N13	C21	1.312321
C14	C18	1.516394
C14	C19	1.518862
C14	C15	1.540700
C15	H26	1.092803
C15	C16	1.488447
C15	H27	1.090929
C17	C20	1.479597
C17	H29	1.089911
C17	H28	1.090481
C18	H32	1.090300
C18	H31	1.090020
C18	H30	1.090256
C19	H35	1.090478
C19	H33	1.090480
C19	H34	1.090888
C20	C22	1.375119
C20	C21	1.407588
C21	C23	1.490644
C24	H36	1.088502
C24	H37	1.086514
C24	H38	1.085458
C25	H39	1.088124

Total SCF energy

	Value	Units
Total Energy	-1828.39372843	Eh
Nuclear Repulsion	2810.31554269	Eh
Electronic Energy	-4638.70927112	Eh
One Electron Energy	-8109.15845246	Eh
Two Electron Energy	3470.44918133	Eh
Potential Energy	-3650.78095096	Eh
Kinetic Energy	1822.38722253	Eh
Virial Ratio	2.00329595
Dispersion correction	-0.023679093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.28264	14.58521	0.30257
y	31.06015	-29.43205	1.62809
z	24.80580	-22.15646	2.64934
μ [Debye]			7.94133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39372843	Eh
Final Single Point Energy	-1828.41740752
Nuclear Repulsion	2810.31554269	Eh
Dispersion correction	-0.023679093	Eh

Report data

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