Phosalone_CONF138_octanol

Title:	Phosalone_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381426
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_CONF138_octanol
Cl	5.078009	-2.001039	-1.032571
S	-0.774787	0.859883	2.214687
S	-3.105334	-1.455643	2.076743
P	-2.109836	-0.198710	1.018227
O	0.960622	0.876963	-2.104883
O	-1.276475	-0.819285	-0.202439
O	-2.898343	0.972876	0.282920
O	-0.817409	2.211061	-1.767221
N	0.612066	1.584202	-0.046641
C	1.734853	0.773978	-0.007786
C	-0.075083	2.125566	1.079395
C	1.928297	0.343472	-1.309561
C	0.131530	1.624215	-1.329871
C	2.579001	0.368984	1.003776
C	2.937548	-0.506918	-1.681432
C	3.616660	-0.493971	0.659580
C	3.781648	-0.918179	-0.652355
C	-0.499207	-2.025446	-0.068915
C	-3.854052	0.688079	-0.765920
C	-0.337080	-2.644589	-1.431778
C	-4.612841	1.953360	-1.063581
H	0.611477	2.696434	1.705400
H	-0.855995	2.800622	0.739765
H	2.456160	0.691353	2.028374
H	3.064019	-0.837189	-2.703176
H	4.295918	-0.836072	1.428071
H	0.467167	-1.771562	0.371551
H	-1.006093	-2.716188	0.608970
H	-3.320887	0.334582	-1.649540
H	-4.530153	-0.103260	-0.433407
H	0.290705	-3.531774	-1.345025
H	-1.297495	-2.953346	-1.844912
H	0.141983	-1.964865	-2.136473
H	-5.325991	1.757861	-1.865086
H	-5.171811	2.301808	-0.194781
H	-3.947050	2.750205	-1.396522

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	1.731387
S2	C11	1.838594
S2	P4	2.081944
S3	P4	1.921289
P4	O6	1.603006
P4	O7	1.592179
O5	C12	1.361449
O5	C13	1.358831
O6	C18	1.441110
O7	C19	1.447258
O8	C13	1.198394
N9	C11	1.425905
N9	C10	1.385144
N9	C13	1.370837
C10	C14	1.378355
C10	C12	1.384693
C11	H22	1.090476
C11	H23	1.086680
C12	C15	1.371145
C14	C16	1.392802
C14	H24	1.081116
C15	H25	1.081219
C15	C17	1.393069
C16	C17	1.388649
C16	H26	1.081204
C18	H28	1.092514
C18	C20	1.505662
C18	H27	1.091946
C19	C21	1.505091
C19	H29	1.090875
C19	H30	1.092655
C20	H32	1.090141
C20	H33	1.090010
C20	H31	1.090292
C21	H35	1.090265
C21	H36	1.090454
C21	H34	1.090510

Solvation input


CPCM Dielectric	-0.02826079Eh
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	-2420.16724987	Eh
Nuclear Repulsion	2494.86795576	Eh
Electronic Energy	-4915.03520564	Eh
One Electron Energy	-8295.11428023	Eh
Two Electron Energy	3380.07907460	Eh
Potential Energy	-4834.12230609	Eh
Kinetic Energy	2413.95505622	Eh
Virial Ratio	2.00257345
Dispersion correction	-0.023275659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.39223	19.89331	1.50108
y	1.90085	-1.48799	0.41286
z	-5.89975	5.80517	-0.09457
μ [Debye]			3.96442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16724987	Eh
Final Single Point Energy	-2420.19052553
CPCM Dielectric	-0.02826079	Eh
Nuclear Repulsion	2494.86795576	Eh
Dispersion correction	-0.023275659	Eh

Report data

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