Phosalone_CONF79_octanol

Title:	Phosalone_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381346
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_CONF79_octanol
Cl	5.018676	-1.881259	-0.763021
S	-1.064835	0.827985	2.065189
S	-3.114036	-1.689271	1.492728
P	-2.017377	-0.359951	0.640719
O	1.079715	1.152138	-2.048788
O	-0.776429	-0.852505	-0.231117
O	-2.736536	0.616705	-0.401073
O	-0.705451	2.495565	-1.804085
N	0.530710	1.729353	0.007627
C	1.633094	0.896292	0.105107
C	-0.290937	2.179171	1.082627
C	1.954318	0.549801	-1.196366
C	0.186392	1.863234	-1.313714
C	2.359013	0.402446	1.166789
C	2.987515	-0.289732	-1.522708
C	3.415249	-0.456389	0.871119
C	3.711643	-0.790903	-0.442963
C	-0.826282	-2.007015	-1.099674
C	-4.101595	1.057328	-0.268087
C	0.135648	-3.050487	-0.595973
C	-4.297019	2.056770	0.844964
H	0.298877	2.734151	1.812943
H	-1.058206	2.843302	0.692047
H	2.132321	0.653795	2.193243
H	3.214861	-0.551198	-2.546835
H	4.003560	-0.866847	1.679923
H	-1.841970	-2.403790	-1.154591
H	-0.551226	-1.656441	-2.094209
H	-4.337649	1.502866	-1.233235
H	-4.746724	0.187249	-0.131165
H	0.154895	-3.890907	-1.290760
H	1.150153	-2.656146	-0.522296
H	-0.163353	-3.429434	0.381395
H	-5.318964	2.435391	0.795892
H	-4.159534	1.611915	1.830397
H	-3.623611	2.908770	0.746539

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	1.731949
S2	P4	2.085100
S2	C11	1.841209
S3	P4	1.922413
P4	O6	1.594572
P4	O7	1.598867
O5	C12	1.361750
O5	C13	1.357946
O6	C18	1.445604
O7	C19	1.440562
O8	C13	1.198203
N9	C10	1.385187
N9	C13	1.372014
N9	C11	1.425856
C10	C14	1.377683
C10	C12	1.384584
C11	H23	1.087347
C11	H22	1.090525
C12	C15	1.370697
C14	H24	1.080821
C14	C16	1.393073
C15	H25	1.081151
C15	C17	1.393335
C16	C17	1.388006
C16	H26	1.081087
C18	H28	1.089797
C18	H27	1.091819
C18	C20	1.505941
C19	H29	1.088915
C19	C21	1.508628
C19	H30	1.091777
C20	H33	1.090069
C20	H32	1.090942
C20	H31	1.090599
C21	H34	1.090932
C21	H35	1.089897
C21	H36	1.090445

Solvation input


CPCM Dielectric	-0.02838561Eh
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	-2420.16226905	Eh
Nuclear Repulsion	2514.29528967	Eh
Electronic Energy	-4934.45755872	Eh
One Electron Energy	-8334.50413069	Eh
Two Electron Energy	3400.04657197	Eh
Potential Energy	-4834.12998252	Eh
Kinetic Energy	2413.96771347	Eh
Virial Ratio	2.00256613
Dispersion correction	-0.023578724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.98441	19.55239	0.56797
y	2.33446	-1.56163	0.77283
z	1.11471	-0.68276	0.43195
μ [Debye]			2.67366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16226905	Eh
Final Single Point Energy	-2420.18584777
CPCM Dielectric	-0.02838561	Eh
Nuclear Repulsion	2514.29528967	Eh
Dispersion correction	-0.023578724	Eh

Report data

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