Mevinphos_E_CONF38_water

Title:	Mevinphos_E_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382077
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_CONF38_water
P	-1.884962	0.173070	0.365902
O	-0.601603	0.484330	-0.568683
O	-3.032481	0.935981	-0.413497
O	-2.242688	-1.347323	0.141357
O	-1.673479	0.490103	1.790884
O	3.468269	-1.614133	-0.404541
O	3.485930	0.286722	0.767809
C	0.684082	0.584892	-0.081783
C	0.991965	1.881476	0.577821
C	1.485057	-0.460530	-0.312963
C	-3.001576	2.366597	-0.545263
C	-2.476672	-1.924047	-1.152651
C	2.891275	-0.520093	0.086127
C	4.847543	-1.821745	-0.102832
H	2.006969	2.207065	0.375967
H	0.880516	1.800142	1.659490
H	0.306216	2.651430	0.229771
H	1.081596	-1.319501	-0.834737
H	-2.230238	2.671427	-1.251091
H	-2.832063	2.850579	0.416181
H	-3.973494	2.665510	-0.926373
H	-1.629693	-1.761789	-1.818092
H	-3.380981	-1.517797	-1.602774
H	-2.605429	-2.991011	-0.995476
H	5.115361	-2.766441	-0.567068
H	5.018259	-1.890017	0.971346
H	5.470679	-1.030102	-0.518721

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	1.617820
P1	O4	1.577968
P1	O3	1.583129
P1	O5	1.475062
O2	C8	1.378467
O3	C11	1.437004
O4	C12	1.435902
O6	C13	1.330639
O6	C14	1.427070
O7	C13	1.212128
C8	C9	1.486943
C8	C10	1.337128
C9	H17	1.088219
C9	H16	1.090433
C9	H15	1.084890
C10	C13	1.462966
C10	H18	1.082987
C11	H19	1.089072
C11	H21	1.085918
C11	H20	1.089655
C12	H24	1.086137
C12	H22	1.089272
C12	H23	1.088772
C14	H26	1.089800
C14	H25	1.086136
C14	H27	1.089936

Solvation input


CPCM Dielectric	-0.03887412Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1067.48618805	Eh
Nuclear Repulsion	1117.94422618	Eh
Electronic Energy	-2185.43041423	Eh
One Electron Energy	-3687.63427113	Eh
Two Electron Energy	1502.20385690	Eh
Potential Energy	-2131.12284195	Eh
Kinetic Energy	1063.63665389	Eh
Virial Ratio	2.00361922
Dispersion correction	-0.010603710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68055	-5.13707	-0.45652
y	1.51010	-1.64849	-0.13838
z	-5.32843	2.69322	-2.63522
μ [Debye]			6.80705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.48618805	Eh
Final Single Point Energy	-1067.49679176
CPCM Dielectric	-0.03887412	Eh
Nuclear Repulsion	1117.94422618	Eh
Dispersion correction	-0.010603710	Eh

Report data

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