Mevinphos_E_CONF34_gas

Title:	Mevinphos_E_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382114
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_CONF34_gas
P	-1.833893	0.020339	0.332250
O	-0.573951	0.913657	-0.178730
O	-3.034982	0.885956	-0.254670
O	-1.856547	-1.257365	-0.604192
O	-1.816646	-0.284473	1.763320
O	3.326966	-1.381551	-0.940395
O	3.542277	-0.044015	0.834614
C	0.699598	0.693010	0.302768
C	1.014182	1.487422	1.516570
C	1.475414	-0.148860	-0.386685
C	-3.365911	2.142406	0.326587
C	-1.954777	-1.191797	-2.020724
C	2.870925	-0.481117	-0.063684
C	4.659627	-1.831807	-0.757689
H	2.051845	1.388292	1.811195
H	0.376157	1.158459	2.339007
H	0.792062	2.540411	1.333533
H	1.062337	-0.638034	-1.259306
H	-2.599573	2.888646	0.111158
H	-3.495472	2.060522	1.406152
H	-4.304156	2.462020	-0.119865
H	-2.957060	-0.898036	-2.331677
H	-1.744214	-2.190242	-2.395911
H	-1.231732	-0.495921	-2.450292
H	4.793382	-2.312906	0.211656
H	5.378028	-1.015772	-0.841046
H	4.842093	-2.555703	-1.547592

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	1.592602
P1	O2	1.626829
P1	O5	1.463273
P1	O4	1.584287
O2	C8	1.379294
O3	C11	1.423390
O4	C12	1.421447
O6	C13	1.336928
O6	C14	1.418484
O7	C13	1.203624
C8	C10	1.336406
C8	C9	1.484375
C9	H16	1.091648
C9	H17	1.091616
C9	H15	1.083224
C10	C13	1.470434
C10	H18	1.082308
C11	H19	1.091127
C11	H20	1.090391
C11	H21	1.087095
C12	H23	1.087196
C12	H22	1.089752
C12	H24	1.091589
C14	H26	1.090395
C14	H25	1.090402
C14	H27	1.086861

Total SCF energy

	Value	Units
Total Energy	-1067.47418275	Eh
Nuclear Repulsion	1122.72756697	Eh
Electronic Energy	-2190.20174972	Eh
One Electron Energy	-3696.64365759	Eh
Two Electron Energy	1506.44190787	Eh
Potential Energy	-2131.16702650	Eh
Kinetic Energy	1063.69284375	Eh
Virial Ratio	2.00355492
Dispersion correction	-0.010481847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.18796	-4.54053	-0.35257
y	2.59488	-2.06303	0.53185
z	-3.96475	2.41747	-1.54728
μ [Debye]			4.25419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.47418275	Eh
Final Single Point Energy	-1067.4846646
Nuclear Repulsion	1122.72756697	Eh
Dispersion correction	-0.010481847	Eh

Report data

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