Phosphamidon_Z_CONF153_gas

Title:	Phosphamidon_Z_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381065
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_CONF153_gas
Cl	-0.507749	-2.022292	0.163385
P	2.799194	0.575360	-0.216268
O	1.353481	0.134041	0.349285
O	-2.372741	0.291117	-1.873084
O	3.146195	1.785526	0.757402
O	3.709894	-0.587194	0.371703
O	2.880256	0.830636	-1.659150
N	-3.215383	-0.190668	0.167105
C	-4.562676	0.107753	-0.291361
C	-3.041178	-0.400008	1.592607
C	-2.202751	-0.056575	-0.722306
C	-4.880592	1.595648	-0.261422
C	-3.531101	-1.757332	2.072887
C	-0.820924	-0.365143	-0.223429
C	0.149680	0.543141	-0.145360
C	-0.002334	1.988866	-0.474903
C	4.294096	2.587861	0.495992
C	3.714451	-1.864528	-0.262418
H	-4.688817	-0.281879	-1.300268
H	-5.260345	-0.438035	0.345902
H	-1.991533	-0.272558	1.851851
H	-3.575925	0.394425	2.123190
H	-4.745105	2.015685	0.736420
H	-4.244524	2.142621	-0.955014
H	-5.917271	1.768063	-0.551612
H	-4.597064	-1.895126	1.890144
H	-2.995124	-2.563829	1.576915
H	-3.370713	-1.852583	3.146945
H	0.331705	2.604433	0.361476
H	0.600697	2.244568	-1.347390
H	-1.031047	2.246499	-0.706496
H	5.213931	2.026347	0.666018
H	4.259964	3.422784	1.191380
H	4.291104	2.970220	-0.524922
H	4.460999	-2.466708	0.249053
H	3.977915	-1.784595	-1.317310
H	2.741716	-2.349875	-0.170363

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	1.730274
P2	O7	1.467530
P2	O6	1.589533
P2	O3	1.613908
P2	O5	1.591523
O3	C15	1.364248
O4	C11	1.214115
O5	C17	1.424694
O6	C18	1.426083
N8	C11	1.354421
N8	C10	1.451284
N8	C9	1.454113
C9	C12	1.521775
C9	H19	1.088861
C9	H20	1.091206
C10	H21	1.088671
C10	C13	1.520862
C10	H22	1.094804
C11	C14	1.501179
C12	H23	1.091090
C12	H24	1.088500
C12	H25	1.090248
C13	H28	1.090137
C13	H26	1.090257
C13	H27	1.087978
C14	C15	1.331596
C15	C16	1.490580
C16	H30	1.090992
C16	H29	1.090887
C16	H31	1.085477
C17	H33	1.087118
C17	H32	1.091010
C17	H34	1.090171
C18	H36	1.090229
C18	H37	1.090985
C18	H35	1.086995

Total SCF energy

	Value	Units
Total Energy	-1625.15601105	Eh
Nuclear Repulsion	1790.40471171	Eh
Electronic Energy	-3415.56072276	Eh
One Electron Energy	-5793.35091481	Eh
Two Electron Energy	2377.79019205	Eh
Potential Energy	-3245.32971511	Eh
Kinetic Energy	1620.17370407	Eh
Virial Ratio	2.00307517
Dispersion correction	-0.018170570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.04802	18.08983	0.04181
y	8.66689	-8.39519	0.27171
z	6.90331	-5.20499	1.69831
μ [Debye]			4.37295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15601105	Eh
Final Single Point Energy	-1625.17418161
Nuclear Repulsion	1790.40471171	Eh
Dispersion correction	-0.018170570	Eh

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