Phosphamidon_E_CONF90_gas

Title:	Phosphamidon_E_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381156
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_E_CONF90_gas
Cl	-2.473750	-1.814601	-1.042817
P	2.528618	-0.571227	0.260063
O	0.906734	-0.418740	0.348349
O	-0.851450	1.239142	-1.620603
O	2.875329	-0.553739	-1.279780
O	2.946107	0.882562	0.752052
O	3.077914	-1.718059	0.986881
N	-2.199799	1.259682	0.188445
C	-2.447942	2.683349	0.025628
C	-2.746648	0.625520	1.372705
C	-1.377512	0.653237	-0.694740
C	-1.362501	3.546908	0.649946
C	-4.242907	0.365627	1.287920
C	-1.156573	-0.823581	-0.519531
C	-0.006164	-1.341342	-0.089919
C	0.338369	-2.786315	0.010077
C	2.507459	0.501513	-2.173163
C	2.991724	1.195047	2.139061
H	-2.542068	2.907743	-1.035710
H	-3.414068	2.906963	0.480684
H	-2.218237	-0.308819	1.555548
H	-2.528837	1.264903	2.233706
H	-1.252012	3.343161	1.715834
H	-0.403330	3.373153	0.165931
H	-1.609347	4.603106	0.540010
H	-4.477162	-0.303922	0.462805
H	-4.594236	-0.096857	2.210417
H	-4.810698	1.286082	1.149314
H	-0.525215	-3.405946	-0.210962
H	1.128723	-3.053015	-0.693675
H	0.703693	-3.031211	1.006291
H	2.799799	0.173879	-3.167386
H	3.044041	1.417903	-1.929089
H	1.435106	0.691287	-2.158766
H	3.519895	0.427542	2.704962
H	1.986238	1.314667	2.545348
H	3.523790	2.138293	2.234475

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.729423
P2	O7	1.464655
P2	O3	1.631427
P2	O5	1.578490
P2	O6	1.590551
O3	C15	1.369911
O4	C11	1.215421
O5	C17	1.430740
O6	C18	1.422505
N8	C9	1.454274
N8	C11	1.350536
N8	C10	1.450406
C9	C12	1.521082
C9	H19	1.088876
C9	H20	1.091091
C10	H21	1.088871
C10	C13	1.521027
C10	H22	1.094338
C11	C14	1.503497
C12	H23	1.090797
C12	H25	1.090217
C12	H24	1.088334
C13	H26	1.088111
C13	H27	1.090103
C13	H28	1.090337
C14	C15	1.332698
C15	C16	1.488842
C16	H29	1.085623
C16	H31	1.088980
C16	H30	1.091355
C17	H33	1.089616
C17	H34	1.089111
C17	H32	1.086870
C18	H35	1.090079
C18	H37	1.087157
C18	H36	1.091045

Total SCF energy

	Value	Units
Total Energy	-1625.15680054	Eh
Nuclear Repulsion	1836.29018727	Eh
Electronic Energy	-3461.44698781	Eh
One Electron Energy	-5884.99296404	Eh
Two Electron Energy	2423.54597624	Eh
Potential Energy	-3245.31197850	Eh
Kinetic Energy	1620.15517797	Eh
Virial Ratio	2.00308713
Dispersion correction	-0.019304640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55804	7.64860	-0.90944
y	17.74190	-16.67486	1.06704
z	10.63559	-9.66898	0.96661
μ [Debye]			4.32850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15680054	Eh
Final Single Point Energy	-1625.17610518
Nuclear Repulsion	1836.29018727	Eh
Dispersion correction	-0.019304640	Eh

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