Mevinphos_E_CONF5_gas

Title:	Mevinphos_E_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382107
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_CONF5_gas
P	-1.650447	0.831571	-0.040464
O	-0.821254	-0.285995	-0.895056
O	-3.088091	0.608171	-0.684754
O	-1.817199	0.211813	1.407626
O	-1.087847	2.179940	-0.058167
O	3.175362	0.167047	1.435621
O	3.382332	-1.198871	-0.315235
C	0.495231	-0.623648	-0.782764
C	0.852963	-1.595906	-1.852134
C	1.284502	-0.125816	0.178781
C	-3.389014	1.141714	-1.970799
C	-2.277335	-1.110953	1.652504
C	2.701633	-0.468190	0.359537
C	4.540498	-0.048297	1.752721
H	0.178722	-2.453475	-1.818190
H	1.875102	-1.941292	-1.763090
H	0.725542	-1.127340	-2.830052
H	0.900305	0.598773	0.884150
H	-2.904460	0.560693	-2.756929
H	-3.081447	2.184572	-2.051983
H	-4.466902	1.077765	-2.097483
H	-3.299325	-1.249031	1.298629
H	-2.252892	-1.254752	2.729608
H	-1.631008	-1.856382	1.186286
H	4.739590	0.550198	2.637790
H	5.199387	0.271106	0.944527
H	4.745462	-1.097174	1.970930

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	1.591175
P1	O5	1.461140
P1	O4	1.583942
P1	O2	1.633047
O2	C8	1.363727
O3	C11	1.424477
O4	C12	1.421760
O6	C13	1.336376
O6	C14	1.417929
O7	C13	1.205223
C8	C9	1.488896
C8	C10	1.339908
C9	H15	1.091411
C9	H16	1.082584
C9	H17	1.091840
C10	C13	1.469065
C10	H18	1.081749
C11	H19	1.091045
C11	H20	1.090294
C11	H21	1.087189
C12	H23	1.086935
C12	H24	1.091221
C12	H22	1.090301
C14	H25	1.086822
C14	H26	1.090564
C14	H27	1.090765

Total SCF energy

	Value	Units
Total Energy	-1067.47514769	Eh
Nuclear Repulsion	1125.08463406	Eh
Electronic Energy	-2192.55978175	Eh
One Electron Energy	-3701.33452296	Eh
Two Electron Energy	1508.77474121	Eh
Potential Energy	-2131.16723388	Eh
Kinetic Energy	1063.69208619	Eh
Virial Ratio	2.00355654
Dispersion correction	-0.010307399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.35447	-3.30244	-0.94798
y	-6.75453	5.71454	-1.03999
z	-1.68396	1.56672	-0.11724
μ [Debye]			3.58924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.47514769	Eh
Final Single Point Energy	-1067.48545509
Nuclear Repulsion	1125.08463406	Eh
Dispersion correction	-0.010307399	Eh

Report data

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