Phosalone_CONF14_octanol

Title:	Phosalone_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381424
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_CONF14_octanol
Cl	5.131660	-1.746213	-0.647144
S	-1.012509	1.083368	2.072926
S	-3.068170	-1.500328	1.905258
P	-1.866267	-0.404687	0.883061
O	1.016083	0.927079	-2.165400
O	-0.560920	-1.098601	0.284472
O	-2.456842	0.321678	-0.411298
O	-0.790888	2.259184	-2.037757
N	0.473517	1.693371	-0.172084
C	1.618545	0.931613	-0.009729
C	-0.316170	2.280328	0.859367
C	1.930846	0.457412	-1.272392
C	0.114843	1.692296	-1.495513
C	2.390621	0.600479	1.081888
C	2.998871	-0.363663	-1.527493
C	3.484807	-0.231650	0.857636
C	3.770349	-0.700709	-0.417385
C	-0.558968	-2.411637	-0.312401
C	-3.821938	0.761878	-0.538533
C	-1.158407	-2.428185	-1.696607
C	-4.097573	2.042301	0.209095
H	0.283463	2.957159	1.469011
H	-1.118939	2.855509	0.406851
H	2.171204	0.956385	2.078525
H	3.221429	-0.726240	-2.521682
H	4.112509	-0.514841	1.691160
H	0.492630	-2.693377	-0.341828
H	-1.073530	-3.109682	0.351729
H	-3.967211	0.898996	-1.608916
H	-4.488380	-0.037795	-0.209299
H	-0.984248	-3.408824	-2.141331
H	-2.235521	-2.261477	-1.684032
H	-0.694827	-1.682184	-2.343029
H	-5.121679	2.354608	0.000502
H	-4.006344	1.919593	1.288601
H	-3.435368	2.846486	-0.112391

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	1.731772
S2	P4	2.087819
S2	C11	1.841284
S3	P4	1.920908
P4	O6	1.594916
P4	O7	1.597420
O5	C12	1.361926
O5	C13	1.358874
O6	C18	1.442333
O7	C19	1.439949
O8	C13	1.198223
N9	C11	1.425488
N9	C13	1.371172
N9	C10	1.384819
C10	C12	1.384455
C10	C14	1.377454
C11	H22	1.090562
C11	H23	1.086297
C12	C15	1.371101
C14	H24	1.080786
C14	C16	1.392828
C15	C17	1.393240
C15	H25	1.081391
C16	H26	1.081189
C16	C17	1.388247
C18	H27	1.089083
C18	H28	1.092296
C18	C20	1.508518
C19	C21	1.508113
C19	H29	1.088864
C19	H30	1.091795
C20	H31	1.090763
C20	H32	1.090011
C20	H33	1.090544
C21	H35	1.090281
C21	H36	1.090221
C21	H34	1.090798

Solvation input


CPCM Dielectric	-0.02746070Eh
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	-2420.16205450	Eh
Nuclear Repulsion	2519.22339306	Eh
Electronic Energy	-4939.38544756	Eh
One Electron Energy	-8344.24852517	Eh
Two Electron Energy	3404.86307761	Eh
Potential Energy	-4834.13456417	Eh
Kinetic Energy	2413.97250967	Eh
Virial Ratio	2.00256405
Dispersion correction	-0.023811194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.41484	22.04314	0.62830
y	2.88850	-2.19067	0.69783
z	-3.72222	3.82750	0.10528
μ [Debye]			2.40171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1620545	Eh
Final Single Point Energy	-2420.18586569
CPCM Dielectric	-0.0274607	Eh
Nuclear Repulsion	2519.22339306	Eh
Dispersion correction	-0.023811194	Eh

Report data

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