Phosalone_CONF182_octanol

Title:	Phosalone_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381406
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_CONF182_octanol
Cl	4.875653	0.261415	2.242912
S	-2.081259	0.515823	-1.111313
S	-1.077711	-2.730358	-1.412014
P	-1.833966	-1.389370	-0.257222
O	1.510275	3.093200	-0.413076
O	-3.317936	-1.620529	0.287299
O	-1.000003	-1.227618	1.085552
O	-0.257788	3.570205	-1.726051
N	0.486819	1.404285	-1.393672
C	1.488417	0.861119	-0.603049
C	-0.548414	0.713375	-2.091758
C	2.115199	1.942482	-0.005600
C	0.485441	2.763849	-1.241450
C	1.908793	-0.426226	-0.349266
C	3.163324	1.818779	0.870470
C	2.968912	-0.587559	0.537831
C	3.571366	0.512959	1.132071
C	-4.401299	-2.045439	-0.567187
C	-1.392610	-0.353062	2.168826
C	-5.329222	-2.917041	0.235713
C	-0.165407	0.308043	2.738487
H	-0.831797	1.280733	-2.976204
H	-0.195460	-0.262900	-2.422099
H	1.439445	-1.288306	-0.803036
H	3.633123	2.677041	1.330611
H	3.318121	-1.585016	0.765352
H	-4.914117	-1.156310	-0.937771
H	-4.004750	-2.591802	-1.425855
H	-2.101237	0.401766	1.820388
H	-1.896775	-0.966052	2.916568
H	-4.825575	-3.818130	0.586037
H	-5.738842	-2.386682	1.095592
H	-6.163904	-3.223774	-0.395300
H	0.305639	0.973387	2.015265
H	-0.457852	0.909407	3.600213
H	0.569490	-0.422350	3.077440

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	1.731591
S2	C11	1.830277
S2	P4	2.102471
S3	P4	1.924504
P4	O7	1.588930
P4	O6	1.597531
O5	C12	1.362396
O5	C13	1.358293
O6	C18	1.443735
O7	C19	1.446538
O8	C13	1.198932
N9	C10	1.386835
N9	C13	1.368060
N9	C11	1.427021
C10	C12	1.385333
C10	C14	1.377817
C11	H22	1.088322
C11	H23	1.089410
C12	C15	1.371629
C14	C16	1.391697
C14	H24	1.081377
C15	C17	1.392874
C15	H25	1.081228
C16	C17	1.388241
C16	H26	1.081033
C18	H28	1.092279
C18	C20	1.505118
C18	H27	1.091268
C19	H29	1.092395
C19	H30	1.090439
C19	C21	1.505855
C20	H31	1.090114
C20	H32	1.090166
C20	H33	1.090393
C21	H36	1.090154
C21	H34	1.089778
C21	H35	1.090749

Solvation input


CPCM Dielectric	-0.02609426Eh
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	-2420.16569989	Eh
Nuclear Repulsion	2440.16753385	Eh
Electronic Energy	-4860.33323374	Eh
One Electron Energy	-8185.41000169	Eh
Two Electron Energy	3325.07676795	Eh
Potential Energy	-4834.12653736	Eh
Kinetic Energy	2413.96083747	Eh
Virial Ratio	2.00257041
Dispersion correction	-0.021492338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.27048	24.24333	-1.02715
y	-9.58747	8.83338	-0.75409
z	4.97476	-4.34086	0.63390
μ [Debye]			3.61751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16569989	Eh
Final Single Point Energy	-2420.18719223
CPCM Dielectric	-0.02609426	Eh
Nuclear Repulsion	2440.16753385	Eh
Dispersion correction	-0.021492338	Eh

Report data

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