Phosalone_CONF256_octanol

Title:	Phosalone_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381390
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_CONF256_octanol
Cl	4.935168	-2.163202	0.496482
S	-1.989802	1.309018	-0.576863
S	-1.725257	0.488427	2.722347
P	-2.079300	-0.142154	0.937378
O	2.104474	1.047954	-2.346349
O	-1.122239	-1.347482	0.545170
O	-3.536832	-0.731941	0.652860
O	0.433536	2.463583	-2.883379
N	0.717247	1.643465	-0.739374
C	1.611205	0.740125	-0.181777
C	-0.453644	2.208258	-0.148481
C	2.472553	0.392841	-1.209915
C	1.007350	1.799123	-2.067153
C	1.759092	0.196675	1.076625
C	3.513085	-0.488304	-1.057976
C	2.801513	-0.706274	1.262478
C	3.653123	-1.033575	0.215857
C	-0.814613	-1.819248	-0.782928
C	-4.736152	0.005330	0.972532
C	-1.946917	-2.577503	-1.429938
C	-5.846605	-0.976761	1.235293
H	-0.344080	2.254493	0.934428
H	-0.595725	3.224173	-0.512344
H	1.094131	0.441453	1.893542
H	4.174118	-0.742818	-1.874921
H	2.942127	-1.156041	2.235542
H	-0.503578	-0.979608	-1.407853
H	0.052017	-2.463133	-0.641663
H	-4.562259	0.636404	1.847208
H	-4.979040	0.654150	0.128996
H	-2.324452	-3.368824	-0.782203
H	-2.775710	-1.930671	-1.715422
H	-1.569999	-3.045813	-2.340106
H	-6.037970	-1.610632	0.369070
H	-5.624104	-1.611384	2.093159
H	-6.762168	-0.426303	1.453527

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	1.731602
S2	P4	2.099247
S2	C11	1.830826
S3	P4	1.925901
P4	O7	1.597873
P4	O6	1.588272
O5	C12	1.362401
O5	C13	1.358634
O6	C18	1.442581
O7	C19	1.443651
O8	C13	1.198747
N9	C10	1.387839
N9	C13	1.367986
N9	C11	1.427982
C10	C12	1.385494
C10	C14	1.378689
C11	H22	1.089419
C11	H23	1.088424
C12	C15	1.371936
C14	C16	1.391582
C14	H24	1.081408
C15	C17	1.392689
C15	H25	1.081268
C16	H26	1.081164
C16	C17	1.388446
C18	H27	1.091911
C18	C20	1.508537
C18	H28	1.088849
C19	H29	1.092498
C19	H30	1.091565
C19	C21	1.505540
C20	H31	1.090084
C20	H33	1.090774
C20	H32	1.089399
C21	H35	1.090040
C21	H34	1.090301
C21	H36	1.090360

Solvation input


CPCM Dielectric	-0.02705648Eh
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	-2420.16367664	Eh
Nuclear Repulsion	2444.65761899	Eh
Electronic Energy	-4864.82129563	Eh
One Electron Energy	-8194.19812070	Eh
Two Electron Energy	3329.37682507	Eh
Potential Energy	-4834.11876402	Eh
Kinetic Energy	2413.95508738	Eh
Virial Ratio	2.00257196
Dispersion correction	-0.021375342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.00384	29.11805	-0.88579
y	-6.01083	5.56166	-0.44916
z	-0.59520	0.66547	0.07027
μ [Debye]			2.53073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16367664	Eh
Final Single Point Energy	-2420.18505198
CPCM Dielectric	-0.02705648	Eh
Nuclear Repulsion	2444.65761899	Eh
Dispersion correction	-0.021375342	Eh

Report data

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