Phosalone_CONF127_octanol

Title:	Phosalone_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381433
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_CONF127_octanol
Cl	4.727249	-2.189371	0.629227
S	-2.079079	1.798912	-0.444480
S	-1.301080	0.102038	2.449823
P	-1.941601	0.017660	0.635776
O	1.585711	0.442718	-2.473278
O	-1.090662	-0.867753	-0.384235
O	-3.423796	-0.547858	0.432704
O	-0.016168	1.899156	-3.099624
N	0.623315	1.640287	-0.890790
C	1.553735	0.821778	-0.266499
C	-0.377514	2.452749	-0.270576
C	2.139251	0.084134	-1.281780
C	0.644929	1.395831	-2.236351
C	1.955543	0.663319	1.041797
C	3.117498	-0.853924	-1.066168
C	2.946447	-0.280047	1.295809
C	3.504015	-1.019635	0.261435
C	-0.539450	-2.146927	0.000439
C	-4.454336	-0.446530	1.435490
C	-0.214489	-2.906722	-1.258997
C	-5.049848	0.937166	1.511651
H	-0.135065	2.585164	0.781363
H	-0.411234	3.438991	-0.732343
H	1.522548	1.232632	1.851102
H	3.554425	-1.424024	-1.874438
H	3.280972	-0.433156	2.312393
H	0.353951	-1.975499	0.603452
H	-1.258336	-2.701042	0.608139
H	-5.203646	-1.177499	1.135540
H	-4.051647	-0.754902	2.402092
H	0.241424	-3.860639	-0.992685
H	-1.110748	-3.114856	-1.843674
H	0.492401	-2.364393	-1.887422
H	-4.329184	1.675918	1.864457
H	-5.441990	1.262091	0.547681
H	-5.878394	0.924796	2.221034

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	1.732009
S2	P4	2.087753
S2	C11	1.831139
S3	P4	1.925657
P4	O7	1.599360
P4	O6	1.596395
O5	C12	1.361858
O5	C13	1.360011
O6	C18	1.445024
O7	C19	1.441478
O8	C13	1.198176
N9	C10	1.387580
N9	C13	1.367757
N9	C11	1.430531
C10	C14	1.377751
C10	C12	1.384826
C11	H22	1.087608
C11	H23	1.089513
C12	C15	1.372373
C14	C16	1.391529
C14	H24	1.080082
C15	C17	1.392618
C15	H25	1.081305
C16	C17	1.388453
C16	H26	1.081107
C18	C20	1.506342
C18	H28	1.092309
C18	H27	1.091411
C19	H30	1.091591
C19	H29	1.088922
C19	C21	1.508327
C20	H32	1.090159
C20	H33	1.090290
C20	H31	1.090292
C21	H34	1.090680
C21	H36	1.090810
C21	H35	1.090225

Solvation input


CPCM Dielectric	-0.02782417Eh
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	-2420.16281198	Eh
Nuclear Repulsion	2502.33990837	Eh
Electronic Energy	-4922.50272035	Eh
One Electron Energy	-8310.39380945	Eh
Two Electron Energy	3387.89108910	Eh
Potential Energy	-4834.13573535	Eh
Kinetic Energy	2413.97292337	Eh
Virial Ratio	2.00256419
Dispersion correction	-0.023127624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95030	21.59425	-0.35604
y	-3.36084	3.08417	-0.27667
z	4.92739	-3.34429	1.58311
μ [Debye]			4.18397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16281198	Eh
Final Single Point Energy	-2420.1859396
CPCM Dielectric	-0.02782417	Eh
Nuclear Repulsion	2502.33990837	Eh
Dispersion correction	-0.023127624	Eh

Report data

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