Phosalone_CONF447_octanol

Title:	Phosalone_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381369
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_CONF447_octanol
Cl	4.639366	-1.358081	-1.450590
S	-2.288182	1.265275	1.501856
S	-3.845629	-0.701837	-0.635829
P	-2.119325	-0.231532	0.065022
O	1.423841	2.536314	-0.503509
O	-1.260543	-1.402817	0.736245
O	-1.056476	0.397744	-0.945494
O	-0.219052	3.710985	0.496534
N	0.438377	1.622836	1.245879
C	1.389736	0.716260	0.801672
C	-0.593153	1.388881	2.205826
C	1.989655	1.315684	-0.293364
C	0.457127	2.724145	0.433935
C	1.796857	-0.526304	1.235702
C	2.992980	0.726506	-1.020265
C	2.813316	-1.152449	0.520559
C	3.387890	-0.534804	-0.582013
C	-1.860517	-2.423087	1.559712
C	-0.884828	-0.061422	-2.303565
C	-1.923053	-3.727620	0.806800
C	-0.175783	-1.389155	-2.391028
H	-0.358347	0.491026	2.770689
H	-0.660144	2.219036	2.909313
H	1.357357	-1.011429	2.095736
H	3.443107	1.210307	-1.875948
H	3.152803	-2.130560	0.831873
H	-1.227358	-2.507149	2.442694
H	-2.854474	-2.115932	1.892864
H	-1.859807	-0.098510	-2.794387
H	-0.299916	0.722860	-2.781397
H	-0.935225	-4.037973	0.465151
H	-2.307964	-4.506627	1.466026
H	-2.587097	-3.659357	-0.054784
H	-0.787200	-2.211894	-2.020523
H	0.048250	-1.595250	-3.438623
H	0.768415	-1.378112	-1.845057

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	1.731590
S2	C11	1.839559
S2	P4	2.081691
S3	P4	1.921589
P4	O7	1.595863
P4	O6	1.599986
O5	C13	1.359639
O5	C12	1.361706
O6	C18	1.441880
O7	C19	1.443833
O8	C13	1.197911
N9	C13	1.368388
N9	C10	1.387186
N9	C11	1.428386
C10	C14	1.377714
C10	C12	1.385033
C11	H22	1.086438
C11	H23	1.090201
C12	C15	1.371925
C14	C16	1.391645
C14	H24	1.080817
C15	H25	1.081143
C15	C17	1.392452
C16	C17	1.388267
C16	H26	1.081142
C18	C20	1.507512
C18	H27	1.089777
C18	H28	1.092376
C19	H30	1.088827
C19	H29	1.092184
C19	C21	1.507737
C20	H32	1.090682
C20	H31	1.090343
C20	H33	1.089927
C21	H36	1.090741
C21	H35	1.090927
C21	H34	1.089956

Solvation input


CPCM Dielectric	-0.03262713Eh
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	-2420.16251163	Eh
Nuclear Repulsion	2528.40215478	Eh
Electronic Energy	-4948.56466642	Eh
One Electron Energy	-8362.06052493	Eh
Two Electron Energy	3413.49585851	Eh
Potential Energy	-4834.13193881	Eh
Kinetic Energy	2413.96942718	Eh
Virial Ratio	2.00256552
Dispersion correction	-0.024324034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.90272	10.50691	1.60419
y	-17.66121	15.25351	-2.40770
z	1.79498	-0.26966	1.52532
μ [Debye]			8.31330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16251163	Eh
Final Single Point Energy	-2420.18683567
CPCM Dielectric	-0.03262713	Eh
Nuclear Repulsion	2528.40215478	Eh
Dispersion correction	-0.024324034	Eh

Report data

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