Phosphamidon_Z_CONF12_gas

Title:	Phosphamidon_Z_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381077
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_Z_CONF12_gas
Cl	-0.333079	-1.336506	1.223760
P	2.368394	0.005028	-0.263857
O	1.553818	0.911151	0.797597
O	-2.756948	1.232428	1.518409
O	3.706978	0.846185	-0.479192
O	2.899725	-1.155449	0.673149
O	1.619493	-0.342291	-1.480733
N	-2.808806	0.076815	-0.423677
C	-4.244673	0.286644	-0.539751
C	-2.136531	-0.608683	-1.514928
C	-2.189018	0.579042	0.666458
C	-5.074029	-0.627525	0.349638
C	-2.503558	-2.079781	-1.627337
C	-0.719496	0.288467	0.787862
C	0.225658	1.209285	0.634599
C	-0.019078	2.633512	0.277797
C	3.710768	1.958773	-1.361719
C	3.364171	-2.378639	0.114273
H	-4.473595	1.328476	-0.309952
H	-4.508596	0.130034	-1.587231
H	-2.395171	-0.094443	-2.445784
H	-1.058176	-0.503082	-1.410108
H	-4.856431	-0.451544	1.400944
H	-6.136059	-0.436195	0.192070
H	-4.886573	-1.678271	0.130678
H	-3.563956	-2.223614	-1.837853
H	-1.943305	-2.537129	-2.442759
H	-2.261722	-2.614196	-0.709992
H	0.498293	3.287444	0.981201
H	0.369623	2.845819	-0.721219
H	-1.073237	2.892356	0.301466
H	4.745630	2.274037	-1.470722
H	3.135417	2.791344	-0.950803
H	3.311804	1.696807	-2.342313
H	2.634278	-2.806466	-0.573232
H	3.516356	-3.063340	0.944681
H	4.312390	-2.240933	-0.407436

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	1.726228
P2	O3	1.615945
P2	O6	1.583351
P2	O5	1.595532
P2	O7	1.470466
O3	C15	1.370934
O4	C11	1.214610
O5	C17	1.420113
O6	C18	1.422760
N8	C9	1.455753
N8	C11	1.350838
N8	C10	1.453510
C9	H19	1.091158
C9	H20	1.091511
C9	C12	1.521364
C10	H22	1.088572
C10	C13	1.520353
C10	H21	1.094454
C11	C14	1.502886
C12	H24	1.090570
C12	H23	1.087917
C12	H25	1.089564
C13	H26	1.090619
C13	H27	1.089937
C13	H28	1.088855
C14	C15	1.328424
C15	C16	1.488498
C16	H30	1.092793
C16	H29	1.090907
C16	H31	1.085731
C17	H32	1.087296
C17	H33	1.092271
C17	H34	1.090579
C18	H36	1.086993
C18	H35	1.090157
C18	H37	1.090992

Total SCF energy

	Value	Units
Total Energy	-1625.15491183	Eh
Nuclear Repulsion	1845.87228523	Eh
Electronic Energy	-3471.02719706	Eh
One Electron Energy	-5904.45317427	Eh
Two Electron Energy	2433.42597720	Eh
Potential Energy	-3245.33341951	Eh
Kinetic Energy	1620.17850767	Eh
Virial Ratio	2.00307152
Dispersion correction	-0.019439563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.55395	16.25326	0.69931
y	0.94261	-0.99597	-0.05336
z	-14.13580	12.78831	-1.34749
μ [Debye]			3.86119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15491183	Eh
Final Single Point Energy	-1625.1743514
Nuclear Repulsion	1845.87228523	Eh
Dispersion correction	-0.019439563	Eh

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