pyroxasulfone_CONF87_water

Title:	pyroxasulfone_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365810
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_CONF87_water
S	-0.307042	1.735331	-1.350755
F	-1.162345	-2.284981	-1.280476
F	-0.591800	-3.650042	0.283025
F	-1.922031	-2.028218	0.714811
F	3.853927	0.024540	-1.631671
F	4.731451	-0.500716	0.260438
O	-3.613367	0.477671	0.080958
O	-0.803791	2.236173	-2.627859
O	0.540708	2.588779	-0.522094
O	2.935825	0.840125	0.241950
N	-2.662177	0.679770	-0.846445
N	1.959997	-0.879512	1.525529
N	0.958304	-1.739947	1.478982
C	-3.310412	1.258007	1.296742
C	-1.827864	1.615966	1.118395
C	-1.685144	1.303727	-0.325431
C	0.555399	0.182230	-1.662113
C	-3.595390	0.392596	2.501121
C	-4.192611	2.490658	1.259141
C	0.946995	-0.478960	-0.395720
C	0.340097	-1.512943	0.338819
C	2.004379	-0.121899	0.417101
C	-0.835288	-2.366252	0.010864
C	2.847316	-0.859291	2.670300
C	4.107096	0.495649	-0.396523
H	-1.153636	0.999147	1.719129
H	-1.626620	2.660881	1.352233
H	-0.097084	-0.421568	-2.288909
H	1.415089	0.470996	-2.271257
H	-3.423997	0.972785	3.407784
H	-4.634202	0.061525	2.513409
H	-2.946963	-0.481046	2.538632
H	-4.002674	3.094093	0.369944
H	-5.248419	2.217855	1.274615
H	-3.992701	3.112102	2.132231
H	2.250283	-0.966762	3.570391
H	3.565929	-1.673064	2.615071
H	3.372191	0.089104	2.714302
H	4.737536	1.379107	-0.445220

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	1.460730
S1	C17	1.803572
S1	C16	1.771083
S1	O8	1.458971
F2	C23	1.334590
F3	C23	1.334719
F4	C23	1.338215
F5	C25	1.345968
F6	C25	1.346908
O7	N11	1.343757
O7	C14	1.476088
O10	C22	1.350466
O10	C25	1.377747
N11	C16	1.270973
N12	C22	1.343339
N12	N13	1.321327
N12	C24	1.448532
N13	C21	1.316694
C14	C19	1.516284
C14	C15	1.535543
C14	C18	1.510191
C15	H26	1.093586
C15	C16	1.484081
C15	H27	1.089508
C17	H29	1.092478
C17	C20	1.481307
C17	H28	1.087740
C18	H30	1.089969
C18	H31	1.090362
C18	H32	1.088630
C19	H35	1.090157
C19	H34	1.090592
C19	H33	1.091275
C20	C22	1.380663
C20	C21	1.406056
C21	C23	1.489033
C24	H37	1.087052
C24	H36	1.085432
C24	H38	1.084842
C25	H39	1.086427

Solvation input


CPCM Dielectric	-0.04761134Eh
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	-1828.41804375	Eh
Nuclear Repulsion	2837.39823274	Eh
Electronic Energy	-4665.81627648	Eh
One Electron Energy	-8163.49463626	Eh
Two Electron Energy	3497.67835978	Eh
Potential Energy	-3650.71386570	Eh
Kinetic Energy	1822.29582196	Eh
Virial Ratio	2.00335962
Dispersion correction	-0.024197678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.70240	17.79554	2.09314
y	18.50318	-18.07579	0.42739
z	19.30123	-16.39104	2.91019
μ [Debye]			9.17624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41804375	Eh
Final Single Point Energy	-1828.44224142
CPCM Dielectric	-0.04761134	Eh
Nuclear Repulsion	2837.39823274	Eh
Dispersion correction	-0.024197678	Eh

Report data

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