Phosalone_CONF77_octanol

Title:	Phosalone_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381347
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_CONF77_octanol
Cl	4.986189	-1.863231	-0.907332
S	-1.122631	0.742606	2.172147
S	-3.253032	-1.657114	1.396463
P	-1.996661	-0.402140	0.664140
O	1.115635	1.358679	-1.926704
O	-0.699463	-0.985068	-0.054445
O	-2.541719	0.598883	-0.457098
O	-0.611864	2.753903	-1.563974
N	0.520425	1.697593	0.167145
C	1.600476	0.830990	0.194049
C	-0.279029	2.110390	1.271904
C	1.950568	0.633539	-1.130700
C	0.231951	2.018626	-1.134469
C	2.285844	0.198583	1.207751
C	2.978476	-0.182183	-1.527487
C	3.339483	-0.635398	0.839848
C	3.669662	-0.815196	-0.496525
C	-0.761810	-2.026432	-1.052289
C	-3.887568	1.108164	-0.490323
C	0.259763	-3.079764	-0.708730
C	-4.124833	2.196352	0.527023
H	0.333433	2.589779	2.036138
H	-1.015996	2.830758	0.928454
H	2.031603	0.328707	2.250329
H	3.231899	-0.323141	-2.569608
H	3.900812	-1.148051	1.608984
H	-1.763843	-2.459832	-1.093138
H	-0.555158	-1.566064	-2.019151
H	-4.013417	1.489222	-1.502675
H	-4.588682	0.282101	-0.354544
H	1.267630	-2.664106	-0.663990
H	0.035053	-3.552278	0.248089
H	0.253028	-3.854627	-1.476223
H	-5.126025	2.602636	0.378033
H	-4.072581	1.824433	1.550724
H	-3.413790	3.015170	0.412677

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	1.732161
S2	P4	2.085295
S2	C11	1.841992
S3	P4	1.920866
P4	O6	1.593390
P4	O7	1.598846
O5	C12	1.362558
O5	C13	1.357963
O6	C18	1.443613
O7	C19	1.439368
O8	C13	1.198804
N9	C10	1.385004
N9	C13	1.371305
N9	C11	1.424788
C10	C14	1.377410
C10	C12	1.384381
C11	H23	1.086282
C11	H22	1.090402
C12	C15	1.370926
C14	H24	1.080990
C14	C16	1.393209
C15	H25	1.081716
C15	C17	1.393315
C16	C17	1.388250
C16	H26	1.081422
C18	H28	1.090626
C18	H27	1.092508
C18	C20	1.507034
C19	C21	1.508456
C19	H29	1.088990
C19	H30	1.091960
C20	H32	1.090535
C20	H31	1.091132
C20	H33	1.090644
C21	H35	1.090421
C21	H36	1.090468
C21	H34	1.090711

Solvation input


CPCM Dielectric	-0.02784058Eh
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	-2420.16235341	Eh
Nuclear Repulsion	2517.13543863	Eh
Electronic Energy	-4937.29779203	Eh
One Electron Energy	-8339.97499593	Eh
Two Electron Energy	3402.67720390	Eh
Potential Energy	-4834.12915499	Eh
Kinetic Energy	2413.96680158	Eh
Virial Ratio	2.00256654
Dispersion correction	-0.023915384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.86019	18.54312	0.68293
y	2.27784	-1.65093	0.62690
z	-0.13529	0.44611	0.31082
μ [Debye]			2.48526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16235341	Eh
Final Single Point Energy	-2420.18626879
CPCM Dielectric	-0.02784058	Eh
Nuclear Repulsion	2517.13543863	Eh
Dispersion correction	-0.023915384	Eh

Report data

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