pyroxasulfone_CONF99_water

Title:	pyroxasulfone_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261899
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14F5N3O4S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
pyroxasulfone_CONF99_water
S	0.044762	1.753694	-0.510520
F	-1.247679	-3.470542	0.469980
F	-1.470435	-1.703156	1.658525
F	-1.818918	-1.615364	-0.463318
F	3.981506	0.659140	0.752041
F	3.289874	1.659020	-1.031248
O	-3.030622	1.170138	1.649966
O	-0.051607	2.825492	-1.497882
O	0.940051	1.882138	0.631397
O	3.415774	-0.573607	-1.026795
N	-1.727853	1.278435	1.355982
N	2.472497	-2.121614	0.437051
N	1.300959	-2.588107	0.827273
C	-3.861607	1.533957	0.487157
C	-2.843987	1.622889	-0.663955
C	-1.586339	1.522459	0.116838
C	0.410843	0.227055	-1.419519
C	-4.486610	2.880721	0.793828
C	-4.890671	0.442110	0.301207
C	0.985163	-0.836234	-0.567588
C	0.398335	-1.832389	0.235119
C	2.333244	-1.079265	-0.396906
C	-1.034649	-2.153067	0.476370
C	3.712356	-2.734548	0.868348
C	3.991838	0.599257	-0.589431
H	-2.919443	2.562502	-1.211698
H	-2.936705	0.808557	-1.387308
H	-0.507310	-0.061231	-1.932637
H	1.116129	0.535698	-2.194442
H	-3.724422	3.643567	0.961068
H	-5.100717	3.201772	-0.048075
H	-5.125647	2.827882	1.676187
H	-5.513781	0.672419	-0.563130
H	-4.416917	-0.524619	0.127931
H	-5.543937	0.361885	1.170994
H	3.464137	-3.574402	1.507870
H	4.279390	-3.093584	0.012713
H	4.314371	-2.026393	1.432127
H	5.007621	0.643288	-0.973794

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	C17	1.814090
S1	C16	1.762821
S1	O8	1.460453
S1	O9	1.456714
F2	C23	1.334602
F3	C23	1.337841
F4	C23	1.336868
F5	C25	1.342848
F6	C25	1.345754
O7	C14	1.474797
O7	N11	1.339911
O10	C25	1.377950
O10	C22	1.350674
N11	C16	1.270847
N12	C24	1.448777
N12	C22	1.342150
N12	N13	1.319996
N13	C21	1.317758
C14	C15	1.538999
C14	C18	1.516064
C14	C19	1.511847
C15	C16	1.483712
C15	H27	1.093148
C15	H26	1.090224
C17	C20	1.478585
C17	H29	1.092334
C17	H28	1.090598
C18	H30	1.091253
C18	H32	1.090742
C18	H31	1.090414
C19	H35	1.090744
C19	H34	1.090428
C19	H33	1.090132
C20	C21	1.407491
C20	C22	1.380405
C21	C23	1.488113
C24	H37	1.087449
C24	H38	1.087084
C24	H36	1.084415
C25	H39	1.086963

Solvation input


CPCM Dielectric	-0.05499648Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1828.41598455	Eh
Nuclear Repulsion	2832.84184780	Eh
Electronic Energy	-4661.25783235	Eh
One Electron Energy	-8155.93959006	Eh
Two Electron Energy	3494.68175771	Eh
Potential Energy	-3650.71315609	Eh
Kinetic Energy	1822.29717154	Eh
Virial Ratio	2.00335775
Dispersion correction	-0.023802357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06972	19.52704	0.45732
y	9.40016	-10.73854	-1.33838
z	-3.40185	0.89770	-2.50415
μ [Debye]			7.31011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41598455	Eh
CPCM Dielectric	-0.05499648	Eh
Nuclear Repulsion	2832.8418478	Eh
Dispersion correction	-0.023802357	Eh

Report data

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