Phosalone_CONF128_octanol

Title:	Phosalone_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381432
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_CONF128_octanol
Cl	5.035384	-1.865166	-0.981518
S	-1.275635	0.441053	2.072222
S	-3.629273	-1.549807	0.972594
P	-2.178908	-0.429589	0.395690
O	1.256449	1.517160	-1.806271
O	-1.002787	-1.124063	-0.435800
O	-2.474009	0.740817	-0.640663
O	-0.466359	2.893409	-1.367984
N	0.499636	1.546695	0.261936
C	1.566848	0.665050	0.238810
C	-0.327908	1.857528	1.380383
C	2.020078	0.664169	-1.069667
C	0.322432	2.073924	-0.990879
C	2.178547	-0.109993	1.199712
C	3.082610	-0.088247	-1.500287
C	3.257393	-0.892365	0.793989
C	3.691517	-0.874314	-0.524268
C	-0.381264	-2.336606	0.029871
C	-3.750113	1.403736	-0.746540
C	0.432498	-2.912474	-1.097623
C	-3.986754	2.397609	0.362149
H	0.276906	2.204439	2.219220
H	-1.010891	2.656000	1.105206
H	1.847328	-0.127546	2.228464
H	3.418573	-0.073586	-2.528097
H	3.759199	-1.517012	1.520010
H	0.247477	-2.108793	0.892649
H	-1.150608	-3.043173	0.348684
H	-3.719192	1.900312	-1.714419
H	-4.542417	0.654007	-0.779212
H	1.195665	-2.217434	-1.444929
H	0.936650	-3.812884	-0.747011
H	-0.196035	-3.189379	-1.943179
H	-3.203060	3.154452	0.398749
H	-4.931073	2.910208	0.175055
H	-4.063162	1.918578	1.338605

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	1.731139
S2	P4	2.093963
S2	C11	1.839356
S3	P4	1.921267
P4	O6	1.599040
P4	O7	1.590900
O5	C13	1.359131
O5	C12	1.361363
O6	C18	1.439931
O7	C19	1.441913
O8	C13	1.198313
N9	C13	1.370736
N9	C10	1.384476
N9	C11	1.425612
C10	C14	1.377752
C10	C12	1.384749
C11	H23	1.086161
C11	H22	1.090777
C12	C15	1.371327
C14	C16	1.393063
C14	H24	1.080900
C15	H25	1.081425
C15	C17	1.393299
C16	C17	1.388017
C16	H26	1.081249
C18	H27	1.091604
C18	H28	1.092140
C18	C20	1.505017
C19	H29	1.088271
C19	C21	1.507638
C19	H30	1.091287
C20	H31	1.089094
C20	H32	1.089879
C20	H33	1.089355
C21	H34	1.090104
C21	H35	1.090642
C21	H36	1.090310

Solvation input


CPCM Dielectric	-0.02856550Eh
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	-2420.16362331	Eh
Nuclear Repulsion	2513.50707407	Eh
Electronic Energy	-4933.67069738	Eh
One Electron Energy	-8332.40627905	Eh
Two Electron Energy	3398.73558167	Eh
Potential Energy	-4834.14015618	Eh
Kinetic Energy	2413.97653288	Eh
Virial Ratio	2.00256303
Dispersion correction	-0.024225144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27944	16.46597	1.18653
y	2.57611	-2.24224	0.33387
z	2.18176	-0.95252	1.22924
μ [Debye]			4.42474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16362331	Eh
Final Single Point Energy	-2420.18784845
CPCM Dielectric	-0.0285655	Eh
Nuclear Repulsion	2513.50707407	Eh
Dispersion correction	-0.024225144	Eh

Report data

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