Phosalone_CONF49_octanol

Title:	Phosalone_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381356
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_CONF49_octanol
Cl	4.993830	-2.115108	-1.001793
S	-0.686477	1.170012	2.127660
S	-3.127976	-1.022690	2.304117
P	-2.120096	0.069322	1.087442
O	0.909984	0.746664	-2.232819
O	-1.342996	-0.699587	-0.087431
O	-2.890339	1.194374	0.269130
O	-0.831859	2.146017	-1.972596
N	0.629994	1.642919	-0.239130
C	1.733665	0.811323	-0.153734
C	-0.005315	2.305123	0.852053
C	1.884820	0.261897	-1.415510
C	0.117359	1.580557	-1.508679
C	2.590724	0.477185	0.872268
C	2.867901	-0.639588	-1.732629
C	3.601840	-0.436077	0.583542
C	3.727371	-0.976695	-0.689440
C	-0.572836	-1.891578	0.166822
C	-4.179420	0.975367	-0.346958
C	-0.435729	-2.656665	-1.123377
C	-4.108597	0.098068	-1.572548
H	0.715551	2.915979	1.396668
H	-0.783600	2.963934	0.476254
H	2.497371	0.890527	1.866847
H	2.963884	-1.061162	-2.723679
H	4.291580	-0.725031	1.364356
H	0.403393	-1.603610	0.563452
H	-1.075468	-2.500898	0.921631
H	-4.864738	0.562085	0.396316
H	-4.526687	1.974134	-0.604481
H	0.032060	-2.059062	-1.905772
H	0.192948	-3.530904	-0.951226
H	-1.403899	-3.005149	-1.484261
H	-3.874036	-0.938426	-1.329851
H	-5.084000	0.106251	-2.060694
H	-3.373842	0.467128	-2.288455

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	1.731319
S2	C11	1.838378
S2	P4	2.085386
S3	P4	1.920576
P4	O6	1.604815
P4	O7	1.590173
O5	C12	1.361359
O5	C13	1.359416
O6	C18	1.441747
O7	C19	1.445427
O8	C13	1.198323
N9	C11	1.425767
N9	C10	1.384534
N9	C13	1.370561
C10	C14	1.377998
C10	C12	1.384484
C11	H22	1.090595
C11	H23	1.086731
C12	C15	1.371017
C14	C16	1.392755
C14	H24	1.081089
C15	H25	1.081257
C15	C17	1.393045
C16	C17	1.388708
C16	H26	1.081160
C18	H28	1.092541
C18	C20	1.506244
C18	H27	1.092366
C19	H30	1.088323
C19	H29	1.092208
C19	C21	1.508887
C20	H33	1.090427
C20	H32	1.090488
C20	H31	1.089999
C21	H35	1.090763
C21	H34	1.090064
C21	H36	1.090226

Solvation input


CPCM Dielectric	-0.02855846Eh
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	-2420.16564826	Eh
Nuclear Repulsion	2504.62445275	Eh
Electronic Energy	-4924.79010101	Eh
One Electron Energy	-8314.80469619	Eh
Two Electron Energy	3390.01459517	Eh
Potential Energy	-4834.12747160	Eh
Kinetic Energy	2413.96182335	Eh
Virial Ratio	2.00256998
Dispersion correction	-0.023718692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.92116	19.23411	1.31294
y	-2.44717	2.77768	0.33051
z	-5.56748	5.59165	0.02417
μ [Debye]			3.44189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16564826	Eh
Final Single Point Energy	-2420.18936695
CPCM Dielectric	-0.02855846	Eh
Nuclear Repulsion	2504.62445275	Eh
Dispersion correction	-0.023718692	Eh

Report data

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