Phosalone_CONF246_octanol

Title:	Phosalone_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381395
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_CONF246_octanol
Cl	5.370266	1.305160	-2.515352
S	-0.418653	-1.993420	0.663199
S	-3.179760	-0.604036	2.110164
P	-2.228648	-0.967560	0.477226
O	1.349419	2.289721	0.529151
O	-2.952905	-1.908158	-0.592700
O	-1.784852	0.286729	-0.405522
O	-0.329184	1.923922	1.980650
N	1.067051	0.222522	1.238707
C	2.132840	0.201839	0.353793
C	0.465387	-0.919232	1.850667
C	2.291746	1.511039	-0.069843
C	0.582255	1.500032	1.328481
C	2.967219	-0.795299	-0.103609
C	3.266751	1.906692	-0.948965
C	3.967104	-0.427300	-1.000386
C	4.106935	0.893146	-1.404531
C	-3.995958	-2.844885	-0.247134
C	-2.684040	1.396618	-0.631898
C	-5.356994	-2.238077	-0.471235
C	-2.009328	2.351083	-1.581843
H	1.234429	-1.547949	2.298250
H	-0.210803	-0.601659	2.642991
H	2.869986	-1.825195	0.210774
H	3.374998	2.935306	-1.263469
H	4.640130	-1.183504	-1.379619
H	-3.836492	-3.705611	-0.895355
H	-3.878640	-3.179305	0.785209
H	-3.621533	1.026656	-1.053198
H	-2.905507	1.878785	0.321647
H	-6.121026	-2.990577	-0.272658
H	-5.535138	-1.395096	0.195982
H	-5.479492	-1.902074	-1.501125
H	-2.670130	3.199969	-1.760101
H	-1.076777	2.737186	-1.170068
H	-1.800375	1.882281	-2.543526

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	1.731960
S2	C11	1.829067
S2	P4	2.088793
S3	P4	1.924383
P4	O6	1.598128
P4	O7	1.596697
O5	C12	1.361293
O5	C13	1.360543
O6	C18	1.443895
O7	C19	1.446250
O8	C13	1.198219
N9	C13	1.369350
N9	C10	1.385427
N9	C11	1.428320
C10	C14	1.378292
C10	C12	1.385180
C11	H22	1.089514
C11	H23	1.088973
C12	C15	1.371142
C14	C16	1.392624
C14	H24	1.081192
C15	C17	1.393099
C15	H25	1.081054
C16	H26	1.081030
C16	C17	1.387971
C18	H28	1.091482
C18	H27	1.089252
C18	C20	1.506936
C19	H29	1.092364
C19	H30	1.091229
C19	C21	1.506199
C20	H31	1.090612
C20	H33	1.090219
C20	H32	1.089739
C21	H36	1.090078
C21	H34	1.090432
C21	H35	1.090085

Solvation input


CPCM Dielectric	-0.02872411Eh
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	-2420.16544685	Eh
Nuclear Repulsion	2417.30836921	Eh
Electronic Energy	-4837.47381606	Eh
One Electron Energy	-8141.02003938	Eh
Two Electron Energy	3303.54622331	Eh
Potential Energy	-4834.12384940	Eh
Kinetic Energy	2413.95840255	Eh
Virial Ratio	2.00257131
Dispersion correction	-0.020149048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.79630	29.13714	0.34085
y	-5.26293	3.70677	-1.55616
z	-2.65111	1.72008	-0.93103
μ [Debye]			4.69002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16544685	Eh
Final Single Point Energy	-2420.1855959
CPCM Dielectric	-0.02872411	Eh
Nuclear Repulsion	2417.30836921	Eh
Dispersion correction	-0.020149048	Eh

Report data

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