Phosphamidon_E_CONF74_gas

Title:	Phosphamidon_E_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381164
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_CONF74_gas
Cl	-2.317223	-2.199172	0.924468
P	2.232862	-0.143938	-0.275689
O	0.736537	-0.451360	-0.805723
O	-1.023755	0.684086	1.882463
O	2.665418	0.749665	-1.515477
O	2.072476	0.936007	0.883600
O	3.048336	-1.316730	0.071934
N	-1.966471	1.159908	-0.115330
C	-2.118116	2.561440	0.243173
C	-2.459983	0.746860	-1.415371
C	-1.369153	0.339438	0.769901
C	-0.877097	3.374822	-0.093524
C	-3.946533	0.422438	-1.403812
C	-1.138197	-1.084879	0.343489
C	-0.051825	-1.472774	-0.318856
C	0.347174	-2.855837	-0.689762
C	3.990889	1.262371	-1.572201
C	2.178860	0.560930	2.259771
H	-2.986200	2.951344	-0.291801
H	-2.342466	2.636682	1.306050
H	-2.251109	1.551772	-2.123800
H	-1.895724	-0.113450	-1.768266
H	-0.653959	3.339023	-1.160581
H	-1.020882	4.419832	0.182223
H	-0.009008	2.997867	0.444517
H	-4.154701	-0.415694	-0.739768
H	-4.542436	1.272406	-1.069260
H	-4.286228	0.153293	-2.404203
H	-0.421911	-3.574755	-0.422783
H	0.522947	-2.919790	-1.764634
H	1.274976	-3.138074	-0.192476
H	4.120748	1.691357	-2.562621
H	4.732555	0.475438	-1.427558
H	4.144696	2.042956	-0.825741
H	2.206201	1.486712	2.828115
H	3.090210	-0.007162	2.442716
H	1.311476	-0.013667	2.576967

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	1.723162
P2	O7	1.470129
P2	O3	1.616921
P2	O5	1.588303
P2	O6	1.592468
O3	C15	1.379072
O4	C11	1.214856
O5	C17	1.422307
O6	C18	1.430331
N8	C9	1.454583
N8	C11	1.346697
N8	C10	1.450610
C9	C12	1.521540
C9	H20	1.088899
C9	H19	1.091692
C10	H22	1.087684
C10	C13	1.521583
C10	H21	1.092421
C11	C14	1.504609
C12	H24	1.090301
C12	H23	1.090726
C12	H25	1.088651
C13	H26	1.089382
C13	H28	1.090236
C13	H27	1.090629
C14	C15	1.330176
C15	C16	1.486484
C16	H29	1.086100
C16	H30	1.091025
C16	H31	1.089848
C17	H33	1.090987
C17	H32	1.087117
C17	H34	1.090950
C18	H35	1.086662
C18	H37	1.087718
C18	H36	1.089383

Total SCF energy

	Value	Units
Total Energy	-1625.15626218	Eh
Nuclear Repulsion	1863.46372249	Eh
Electronic Energy	-3488.61998467	Eh
One Electron Energy	-5939.68653885	Eh
Two Electron Energy	2451.06655417	Eh
Potential Energy	-3245.32844932	Eh
Kinetic Energy	1620.17218713	Eh
Virial Ratio	2.00307626
Dispersion correction	-0.020399579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31834	2.19867	-0.11967
y	16.76865	-15.87935	0.88930
z	-7.59797	6.50815	-1.08982
μ [Debye]			3.58825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15626218	Eh
Final Single Point Energy	-1625.17666176
Nuclear Repulsion	1863.46372249	Eh
Dispersion correction	-0.020399579	Eh

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