Mevinphos_E_CONF13_octanol

Title:	Mevinphos_E_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382102
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H13O6P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Mevinphos_E_CONF13_octanol
P	-1.995609	0.356612	0.369094
O	-0.554762	-0.352093	0.231131
O	-2.066520	1.151644	-1.008213
O	-2.949493	-0.899098	0.256035
O	-2.266134	1.137437	1.586443
O	3.795343	-1.535402	-0.189402
O	3.653493	0.672100	0.091951
C	0.700484	0.188260	0.260656
C	0.815826	1.632631	0.582919
C	1.678347	-0.696260	0.013971
C	-3.085006	2.148884	-1.184241
C	-2.911960	-1.821439	-0.840225
C	3.111878	-0.405599	-0.013589
C	5.215112	-1.443370	-0.253533
H	0.374232	1.841407	1.558898
H	0.292506	2.242718	-0.156264
H	1.851570	1.948672	0.602465
H	1.395402	-1.724280	-0.177848
H	-3.009166	2.494229	-2.212572
H	-2.927199	2.991142	-0.510258
H	-4.081405	1.735290	-1.022955
H	-2.929485	-1.307550	-1.801672
H	-3.801299	-2.440914	-0.756852
H	-2.028986	-2.457579	-0.782793
H	5.573629	-2.459338	-0.399873
H	5.637370	-1.047249	0.670996
H	5.543106	-0.826819	-1.091556

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	O3	1.591879
P1	O5	1.471329
P1	O2	1.611625
P1	O4	1.580976
O2	C8	1.366929
O3	C11	1.436241
O4	C12	1.433146
O6	C14	1.424193
O6	C13	1.332100
O7	C13	1.210752
C8	C10	1.341434
C8	C9	1.484374
C9	H16	1.091999
C9	H17	1.083065
C9	H15	1.091388
C10	C13	1.462961
C10	H18	1.083364
C11	H19	1.087419
C11	H21	1.090818
C11	H20	1.090209
C12	H23	1.087025
C12	H24	1.089778
C12	H22	1.090307
C14	H27	1.090870
C14	H25	1.087263
C14	H26	1.090856

Solvation input


CPCM Dielectric	-0.02935971Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1067.48976457	Eh
Nuclear Repulsion	1107.44538809	Eh
Electronic Energy	-2174.93515267	Eh
One Electron Energy	-3666.37224832	Eh
Two Electron Energy	1491.43709565	Eh
Potential Energy	-2131.11811432	Eh
Kinetic Energy	1063.62834975	Eh
Virial Ratio	2.00363042
Dispersion correction	-0.010156436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53846	-4.11405	-0.57559
y	0.10075	-0.97661	-0.87586
z	-6.20104	4.16545	-2.03559
μ [Debye]			5.81958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.48976457	Eh
Final Single Point Energy	-1067.49992101
CPCM Dielectric	-0.02935971	Eh
Nuclear Repulsion	1107.44538809	Eh
Dispersion correction	-0.010156436	Eh

Report data

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