Mevinphos_E_CONF37_gas

Title:	Mevinphos_E_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382112
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_CONF37_gas
P	-1.990083	-0.021018	0.170465
O	-0.822820	-1.016922	0.653275
O	-1.671461	1.266787	1.051299
O	-1.572703	0.491452	-1.287217
O	-3.315551	-0.635682	0.265566
O	3.191921	-0.150349	-1.438208
O	3.388828	0.044192	0.776303
C	0.495451	-0.666437	0.843453
C	0.848474	-0.567892	2.282778
C	1.280957	-0.525433	-0.228498
C	-2.601122	2.345964	1.071734
C	-1.953505	-0.264200	-2.432933
C	2.710426	-0.183527	-0.191527
C	4.565683	0.172475	-1.583159
H	1.905394	-0.385072	2.432573
H	0.567838	-1.492821	2.789520
H	0.278966	0.237964	2.748573
H	0.857899	-0.670117	-1.212850
H	-2.611895	2.872862	0.116639
H	-2.273214	3.031230	1.848826
H	-3.608015	1.997560	1.302888
H	-1.418022	-1.214855	-2.478647
H	-1.687168	0.327879	-3.304934
H	-3.024756	-0.463202	-2.443320
H	4.787133	1.172536	-1.208644
H	4.771712	0.133493	-2.649636
H	5.207176	-0.540542	-1.064427

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	O2	1.608550
P1	O5	1.464145
P1	O3	1.592429
P1	O4	1.600521
O2	C8	1.377260
O3	C11	1.424539
O4	C12	1.424319
O6	C14	1.418608
O6	C13	1.336844
O7	C13	1.203653
C8	C9	1.485258
C8	C10	1.336406
C9	H17	1.091196
C9	H15	1.083024
C9	H16	1.091347
C10	H18	1.081138
C10	C13	1.470254
C11	H20	1.086731
C11	H21	1.090253
C11	H19	1.090846
C12	H23	1.087142
C12	H22	1.092052
C12	H24	1.089628
C14	H25	1.090607
C14	H26	1.086895
C14	H27	1.090408

Total SCF energy

	Value	Units
Total Energy	-1067.47370073	Eh
Nuclear Repulsion	1127.93770660	Eh
Electronic Energy	-2195.41140733	Eh
One Electron Energy	-3707.04850017	Eh
Two Electron Energy	1511.63709284	Eh
Potential Energy	-2131.17287480	Eh
Kinetic Energy	1063.69917407	Eh
Virial Ratio	2.00354849
Dispersion correction	-0.010359181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61612	-5.26374	0.35238
y	4.30335	-3.49050	0.81285
z	-3.06238	2.18470	-0.87768
μ [Debye]			3.16983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.47370073	Eh
Final Single Point Energy	-1067.48405992
Nuclear Repulsion	1127.9377066	Eh
Dispersion correction	-0.010359181	Eh

Report data

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