Phosalone_CONF413_octanol

Title:	Phosalone_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381375
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF413_octanol
Cl	4.652639	-0.356891	-2.017375
S	-2.314297	0.254692	1.916909
S	-3.878172	-0.826482	-0.785817
P	-2.151091	-0.450358	-0.031446
O	1.241680	2.508791	0.542667
O	-1.092832	-1.652069	-0.020792
O	-1.293763	0.714206	-0.713434
O	-0.427610	3.022304	1.966838
N	0.375192	0.865440	1.729704
C	1.359323	0.305636	0.927888
C	-0.582340	0.180696	2.537326
C	1.884061	1.358969	0.197877
C	0.303146	2.208494	1.478305
C	1.858551	-0.970362	0.777988
C	2.894748	1.215057	-0.718955
C	2.883855	-1.152419	-0.145132
C	3.380666	-0.080493	-0.874941
C	-1.479561	-3.036370	0.081176
C	-0.828871	0.580986	-2.076654
C	-1.985293	-3.409948	1.452739
C	-0.774795	1.951530	-2.696706
H	-0.277920	-0.855455	2.653332
H	-0.639259	0.625377	3.530314
H	1.482740	-1.809378	1.346327
H	3.284709	2.053395	-1.279790
H	3.295080	-2.141982	-0.289425
H	-2.225965	-3.257606	-0.683837
H	-0.576063	-3.593014	-0.164306
H	0.156850	0.113796	-2.056808
H	-1.501482	-0.068197	-2.642472
H	-1.259896	-3.175854	2.232223
H	-2.928089	-2.919183	1.694038
H	-2.162266	-4.485634	1.477210
H	-0.401264	1.867065	-3.717333
H	-1.763741	2.408312	-2.737796
H	-0.104407	2.616063	-2.150963

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.731897
S2	P4	2.078417
S2	C11	1.841214
S3	P4	1.921810
P4	O7	1.598852
P4	O6	1.601292
O5	C12	1.361479
O5	C13	1.358839
O6	C18	1.440918
O7	C19	1.446458
O8	C13	1.197896
N9	C10	1.387373
N9	C13	1.368279
N9	C11	1.427584
C10	C12	1.384838
C10	C14	1.378358
C11	H23	1.089498
C11	H22	1.086157
C12	C15	1.372144
C14	C16	1.391597
C14	H24	1.080829
C15	H25	1.081395
C15	C17	1.392443
C16	C17	1.388693
C16	H26	1.081278
C18	C20	1.508811
C18	H27	1.091471
C18	H28	1.089230
C19	C21	1.505251
C19	H30	1.092700
C19	H29	1.091012
C20	H31	1.090228
C20	H32	1.089927
C20	H33	1.090421
C21	H35	1.090116
C21	H36	1.090348
C21	H34	1.090110

Solvation input


CPCM Dielectric	-0.03379555Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16249103	Eh
Nuclear Repulsion	2525.27099065	Eh
Electronic Energy	-4945.43348168	Eh
One Electron Energy	-8355.60538620	Eh
Two Electron Energy	3410.17190453	Eh
Potential Energy	-4834.13286611	Eh
Kinetic Energy	2413.97037509	Eh
Virial Ratio	2.00256512
Dispersion correction	-0.024169362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.83547	10.88970	2.05423
y	-11.44331	8.68747	-2.75583
z	-0.67937	1.05575	0.37637
μ [Debye]			8.78895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16249103	Eh
Final Single Point Energy	-2420.18666039
CPCM Dielectric	-0.03379555	Eh
Nuclear Repulsion	2525.27099065	Eh
Dispersion correction	-0.024169362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License