Mevinphos_Z_CONF13_gas

Title:	Mevinphos_Z_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382068
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_Z_CONF13_gas
P	1.732639	0.056911	-0.420089
O	0.153097	0.185456	-0.111972
O	2.300101	0.114943	1.078929
O	1.825984	-1.454570	-0.875609
O	2.323450	1.000866	-1.370825
O	-3.984565	0.211719	0.208638
O	-2.251841	-1.174633	-0.061427
C	-0.574617	1.283249	0.187865
C	0.142056	2.579469	0.367792
C	-1.903637	1.170532	0.307612
C	3.708110	0.148335	1.288963
C	1.169454	-2.520565	-0.186816
C	-2.675160	-0.064079	0.128465
C	-4.874930	-0.877220	0.037415
H	-0.562822	3.366206	0.622887
H	0.671196	2.867305	-0.540867
H	0.880025	2.512657	1.168986
H	-2.459270	2.067887	0.538264
H	4.173065	0.976772	0.754329
H	4.179565	-0.784670	0.974878
H	3.865776	0.276477	2.356983
H	1.505941	-3.442439	-0.654228
H	0.087921	-2.436987	-0.278150
H	1.440298	-2.541538	0.870190
H	-4.757012	-1.347766	-0.939535
H	-5.876159	-0.461523	0.117276
H	-4.738027	-1.639448	0.805651

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	1.614439
P1	O3	1.603881
P1	O4	1.581388
P1	O5	1.464243
O2	C8	1.350785
O3	C11	1.423980
O4	C12	1.428920
O6	C13	1.340535
O6	C14	1.416988
O7	C13	1.203573
C8	C9	1.492039
C8	C10	1.339156
C9	H15	1.086684
C9	H17	1.091318
C9	H16	1.090183
C10	C13	1.466835
C10	H18	1.080358
C11	H21	1.087173
C11	H19	1.090103
C11	H20	1.091521
C12	H24	1.091356
C12	H22	1.086991
C12	H23	1.088596
C14	H27	1.090835
C14	H26	1.087033
C14	H25	1.090756

Total SCF energy

	Value	Units
Total Energy	-1067.47392228	Eh
Nuclear Repulsion	1134.99168891	Eh
Electronic Energy	-2202.46561119	Eh
One Electron Energy	-3721.39420725	Eh
Two Electron Energy	1518.92859606	Eh
Potential Energy	-2131.16861674	Eh
Kinetic Energy	1063.69469446	Eh
Virial Ratio	2.00355293
Dispersion correction	-0.010563416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.92028	2.82431	-0.09597
y	-0.81980	0.71025	-0.10955
z	5.78088	-4.51258	1.26830
μ [Debye]			3.24495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.47392228	Eh
Final Single Point Energy	-1067.4844857
Nuclear Repulsion	1134.99168891	Eh
Dispersion correction	-0.010563416	Eh

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