pyroxasulfone_CONF60_gas

Title:	pyroxasulfone_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365848
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_CONF60_gas
S	-0.944929	0.512498	-0.613424
F	-0.806060	-3.217524	-2.240169
F	-0.169777	-4.698583	-0.824529
F	-1.460514	-3.097342	-0.188872
F	4.225034	1.445928	-0.105046
F	2.456543	2.025290	0.991140
O	-2.861148	2.552933	1.996074
O	-1.813084	-0.302803	-1.438220
O	0.109339	1.297148	-1.241238
O	2.884883	-0.106937	0.680957
N	-2.068086	1.573272	1.533139
N	2.811704	-2.074803	-0.582671
N	1.955463	-2.989843	-1.005627
C	-3.467983	3.284509	0.885593
C	-2.674498	2.804503	-0.345443
C	-1.954714	1.658570	0.276267
C	-0.205681	-0.503164	0.692411
C	-3.307550	4.763884	1.172146
C	-4.926420	2.865488	0.810435
C	0.838250	-1.355403	0.078562
C	0.768294	-2.573493	-0.626445
C	2.188080	-1.082101	0.075649
C	-0.425105	-3.400255	-0.978633
C	4.232188	-2.258640	-0.766794
C	2.933456	1.145319	0.102368
H	-1.966509	3.544934	-0.727446
H	-3.317579	2.500463	-1.172764
H	0.218291	0.176812	1.431880
H	-1.006387	-1.067940	1.164222
H	-2.256423	5.039111	1.259124
H	-3.746995	5.353108	0.367005
H	-3.810076	5.040467	2.099289
H	-5.024164	1.795113	0.624063
H	-5.447604	3.097106	1.739309
H	-5.430719	3.393784	0.000404
H	4.714881	-1.306035	-0.967912
H	4.685175	-2.706977	0.116354
H	4.372678	-2.918852	-1.616567
H	2.373408	1.211209	-0.830199

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	1.767681
S1	O8	1.448688
S1	O9	1.456471
S1	C17	1.811977
F2	C23	1.330410
F3	C23	1.332140
F4	C23	1.336993
F5	C25	1.342222
F6	C25	1.338548
O7	N11	1.342755
O7	C14	1.461718
O10	C25	1.380315
O10	C22	1.342713
N11	C16	1.264854
N12	C24	1.444116
N12	N13	1.322626
N12	C22	1.344526
N13	C21	1.313962
C14	C15	1.541257
C14	C18	1.515388
C14	C19	1.519298
C15	H26	1.093349
C15	C16	1.489220
C15	H27	1.091079
C17	H28	1.090383
C17	C20	1.480849
C17	H29	1.087524
C18	H30	1.090038
C18	H32	1.090241
C18	H31	1.090206
C19	H35	1.090672
C19	H34	1.089994
C19	H33	1.090867
C20	C21	1.409139
C20	C22	1.377223
C21	C23	1.493912
C24	H36	1.086691
C24	H37	1.089107
C24	H38	1.085233
C25	H39	1.089806

Total SCF energy

	Value	Units
Total Energy	-1828.39650401	Eh
Nuclear Repulsion	2729.11616228	Eh
Electronic Energy	-4557.51266629	Eh
One Electron Energy	-7947.00353220	Eh
Two Electron Energy	3389.49086592	Eh
Potential Energy	-3650.78767966	Eh
Kinetic Energy	1822.39117565	Eh
Virial Ratio	2.00329530
Dispersion correction	-0.021516866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.01052	18.05046	0.03994
y	29.44968	-27.97759	1.47208
z	6.47423	-6.07699	0.39723
μ [Debye]			3.87690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39650401	Eh
Final Single Point Energy	-1828.41802087
Nuclear Repulsion	2729.11616228	Eh
Dispersion correction	-0.021516866	Eh

Report data

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