pyroxasulfone_CONF83_water

Title:	pyroxasulfone_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365813
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_CONF83_water
S	-0.325166	1.671074	-1.579208
F	-1.389464	-2.091605	-1.283792
F	-0.347244	-3.684416	-0.286755
F	-1.811727	-2.541076	0.781219
F	3.823463	0.180415	-1.445005
F	4.556745	-0.393696	0.493501
O	-3.485100	0.578163	0.263648
O	-0.925564	1.977522	-2.871881
O	0.543478	2.657031	-0.942658
O	2.755445	0.932995	0.372565
N	-2.639776	0.712843	-0.767321
N	1.716227	-0.778966	1.609376
N	0.745067	-1.667931	1.502872
C	-2.996598	1.316342	1.445925
C	-1.582909	1.758932	1.030806
C	-1.601341	1.342508	-0.394198
C	0.580106	0.116295	-1.738004
C	-3.005053	0.361573	2.618873
C	-3.928578	2.493618	1.651477
C	0.880496	-0.476281	-0.412736
C	0.232838	-1.500368	0.301397
C	1.842581	-0.055797	0.484013
C	-0.834124	-2.447635	-0.124501
C	2.493386	-0.698682	2.828885
C	3.976299	0.617178	-0.180217
H	-0.792648	1.249857	1.587707
H	-1.432256	2.832666	1.146482
H	-0.017122	-0.533330	-2.372628
H	1.477365	0.385613	-2.298740
H	-2.345774	-0.488526	2.446949
H	-2.656247	0.880050	3.511962
H	-4.010452	-0.009637	2.821009
H	-3.932500	3.156255	0.784814
H	-4.949788	2.160614	1.840338
H	-3.601959	3.074633	2.514316
H	1.819615	-0.799794	3.674168
H	3.235648	-1.492634	2.862295
H	2.987814	0.265099	2.891158
H	4.600000	1.506430	-0.153960

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	1.460085
S1	C17	1.806121
S1	O8	1.457872
S1	C16	1.772238
F2	C23	1.333835
F3	C23	1.339032
F4	C23	1.335952
F5	C25	1.346777
F6	C25	1.346358
O7	N11	1.340003
O7	C14	1.476930
O10	C22	1.350352
O10	C25	1.376878
N11	C16	1.270451
N12	C22	1.343645
N12	N13	1.320891
N12	C24	1.448318
N13	C21	1.316814
C14	C19	1.515525
C14	C15	1.538417
C14	C18	1.512436
C15	H26	1.092615
C15	H27	1.090404
C15	C16	1.484717
C17	H29	1.091802
C17	C20	1.482469
C17	H28	1.086941
C18	H31	1.089996
C18	H32	1.090634
C18	H30	1.089438
C19	H35	1.090298
C19	H34	1.090610
C19	H33	1.090967
C20	C22	1.380787
C20	C21	1.406485
C21	C23	1.488997
C24	H37	1.087395
C24	H36	1.085677
C24	H38	1.084993
C25	H39	1.086490

Solvation input


CPCM Dielectric	-0.04916522Eh
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	-1828.41716167	Eh
Nuclear Repulsion	2851.01852278	Eh
Electronic Energy	-4679.43568445	Eh
One Electron Energy	-8190.43233739	Eh
Two Electron Energy	3510.99665293	Eh
Potential Energy	-3650.71042634	Eh
Kinetic Energy	1822.29326467	Eh
Virial Ratio	2.00336054
Dispersion correction	-0.024739715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59650	15.92131	2.32481
y	19.11272	-18.49291	0.61982
z	21.34911	-18.02147	3.32764
μ [Debye]			10.43752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41716167	Eh
Final Single Point Energy	-1828.44190138
CPCM Dielectric	-0.04916522	Eh
Nuclear Repulsion	2851.01852278	Eh
Dispersion correction	-0.024739715	Eh

Report data

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