pyroxasulfone_CONF57_octanol

Title:	pyroxasulfone_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365833
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_CONF57_octanol
S	-0.726411	0.554447	0.774312
F	-0.815912	-3.523926	1.212002
F	-1.547815	-2.686687	-0.634057
F	-0.370577	-4.489168	-0.648685
F	3.166493	2.204369	-0.309594
F	4.715196	0.879969	0.386864
O	-3.148337	2.922660	-0.986028
O	0.327989	1.280921	1.474266
O	-1.399280	-0.531100	1.475745
O	3.037488	0.080395	-0.804570
N	-2.146845	2.033277	-0.882802
N	2.823893	-2.176955	-0.208712
N	1.894945	-3.100179	-0.034394
C	-3.803206	3.116811	0.318310
C	-2.861667	2.400696	1.304801
C	-1.973483	1.717728	0.329470
C	-0.077946	-0.057005	-0.796422
C	-5.160210	2.444912	0.243005
C	-3.902910	4.606967	0.558080
C	0.907863	-1.124785	-0.504117
C	0.742088	-2.489078	-0.206102
C	2.279038	-0.982114	-0.488153
C	-0.502884	-3.294010	-0.066883
C	4.230664	-2.501034	-0.103834
C	3.389219	0.977488	0.180536
H	-3.386372	1.701336	1.956804
H	-2.293410	3.088353	1.936445
H	-0.917320	-0.404811	-1.396420
H	0.384345	0.787435	-1.309715
H	-5.066552	1.376702	0.038840
H	-5.683404	2.557511	1.193279
H	-5.779881	2.892015	-0.535337
H	-4.516599	5.090022	-0.203584
H	-4.366586	4.796180	1.526608
H	-2.918480	5.076430	0.559597
H	4.669026	-2.043398	0.780518
H	4.316337	-3.579705	-0.023971
H	4.763689	-2.166949	-0.991033
H	2.858285	0.834179	1.121520

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	O8	1.459267
S1	C17	1.805986
S1	C16	1.762469
S1	O9	1.457111
F2	C23	1.336561
F3	C23	1.335069
F4	C23	1.335815
F5	C25	1.339803
F6	C25	1.345472
O7	C14	1.472361
O7	N11	1.343370
O10	C22	1.343239
O10	C25	1.378015
N11	C16	1.264606
N12	C24	1.447422
N12	N13	1.321239
N12	C22	1.342609
N13	C21	1.316057
C14	C18	1.516107
C14	C19	1.512612
C14	C15	1.540286
C15	C16	1.485458
C15	H26	1.090655
C15	H27	1.093052
C17	C20	1.482368
C17	H29	1.090991
C17	H28	1.088814
C18	H32	1.090738
C18	H31	1.090610
C18	H30	1.091571
C19	H35	1.090642
C19	H34	1.090341
C19	H33	1.090912
C20	C22	1.378670
C20	C21	1.406268
C21	C23	1.489044
C24	H37	1.085011
C24	H36	1.087966
C24	H38	1.087589
C25	H39	1.089899

Solvation input


CPCM Dielectric	-0.03594115Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1828.41940785	Eh
Nuclear Repulsion	2716.53147761	Eh
Electronic Energy	-4544.95088546	Eh
One Electron Energy	-7922.08775198	Eh
Two Electron Energy	3377.13686651	Eh
Potential Energy	-3650.75065858	Eh
Kinetic Energy	1822.33125073	Eh
Virial Ratio	2.00334086
Dispersion correction	-0.021385343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.41913	21.34735	-0.07178
y	26.59493	-25.07755	1.51738
z	3.43844	-3.43308	0.00536
μ [Debye]			3.86121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41940785	Eh
Final Single Point Energy	-1828.44079319
CPCM Dielectric	-0.03594115	Eh
Nuclear Repulsion	2716.53147761	Eh
Dispersion correction	-0.021385343	Eh

Report data

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