Phosphamidon_Z_CONF188_gas

Title:	Phosphamidon_Z_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395986
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_CONF188_gas
Cl	-0.414554	-1.253010	1.732616
P	2.602039	0.638526	-0.512460
O	1.409950	0.632178	0.595885
O	-2.809675	1.345751	1.242722
O	3.726884	-0.139814	0.296529
O	2.134615	-0.420052	-1.598597
O	2.938360	1.953404	-1.060803
N	-3.021943	-0.475843	-0.076347
C	-4.458325	-0.270254	-0.177477
C	-2.440283	-1.480493	-0.947076
C	-2.308542	0.399923	0.670657
C	-4.841024	0.741115	-1.247748
C	-2.687313	-2.909363	-0.488039
C	-0.835025	0.135644	0.788244
C	0.111419	0.940044	0.305793
C	-0.153750	2.156624	-0.515902
C	4.578747	0.554049	1.204189
C	1.929256	-1.800303	-1.315637
H	-4.918246	-1.236429	-0.392139
H	-4.837493	0.049292	0.791927
H	-2.850307	-1.339566	-1.952116
H	-1.370374	-1.298022	-1.038654
H	-4.446054	1.727057	-1.009389
H	-4.469545	0.449202	-2.231135
H	-5.925905	0.823326	-1.318029
H	-2.265211	-3.082418	0.499583
H	-3.750574	-3.147000	-0.448147
H	-2.225742	-3.610194	-1.184184
H	-1.206764	2.419883	-0.501518
H	0.412522	3.003490	-0.130222
H	0.151769	2.013164	-1.553586
H	5.395627	-0.119866	1.449127
H	4.044358	0.810830	2.119562
H	4.984019	1.461125	0.755806
H	2.881133	-2.315238	-1.187759
H	1.412204	-2.221545	-2.174671
H	1.319633	-1.953408	-0.424034

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	1.731183
P2	O3	1.627742
P2	O7	1.463795
P2	O6	1.587062
P2	O5	1.589199
O3	C15	1.365693
O4	C11	1.213665
O5	C17	1.425119
O6	C18	1.423844
N8	C9	1.454540
N8	C10	1.451144
N8	C11	1.354224
C9	H20	1.088863
C9	C12	1.521449
C9	H19	1.091376
C10	C13	1.520989
C10	H21	1.094571
C10	H22	1.089214
C11	C14	1.501640
C12	H24	1.090990
C12	H25	1.090259
C12	H23	1.088530
C13	H26	1.087895
C13	H27	1.090223
C13	H28	1.090335
C14	C15	1.332507
C15	C16	1.491832
C16	H30	1.089309
C16	H31	1.091197
C16	H29	1.085519
C17	H32	1.086945
C17	H33	1.090603
C17	H34	1.089991
C18	H37	1.090888
C18	H36	1.087533
C18	H35	1.089762

Total SCF energy

	Value	Units
Total Energy	-1625.15422061	Eh
Nuclear Repulsion	1823.81624028	Eh
Electronic Energy	-3448.97046089	Eh
One Electron Energy	-5859.69083359	Eh
Two Electron Energy	2410.72037270	Eh
Potential Energy	-3245.31650120	Eh
Kinetic Energy	1620.16228059	Eh
Virial Ratio	2.00308114
Dispersion correction	-0.019589968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.76637	17.72659	-0.03979
y	-5.76172	4.07495	-1.68677
z	-11.47346	10.95731	-0.51615
μ [Debye]			4.48480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15422061	Eh
Final Single Point Energy	-1625.17381058
Nuclear Repulsion	1823.81624028	Eh
Dispersion correction	-0.019589968	Eh

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