Phosphamidon_Z_CONF149_gas

Title:	Phosphamidon_Z_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396000
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_CONF149_gas
Cl	-0.433624	-1.559828	1.032426
P	2.699897	0.470734	0.059837
O	1.377284	-0.084956	-0.684496
O	-2.271972	1.520542	1.028204
O	2.482346	-0.053935	1.540540
O	3.790522	-0.535887	-0.515478
O	2.975945	1.904828	-0.108129
N	-3.202043	-0.219573	-0.071775
C	-4.536057	0.313967	0.153770
C	-3.095047	-1.368134	-0.952384
C	-2.150474	0.479123	0.416318
C	-4.936643	1.360085	-0.876151
C	-3.533319	-2.673036	-0.305149
C	-0.781497	-0.096522	0.185690
C	0.150509	0.513409	-0.543730
C	-0.047897	1.767544	-1.324385
C	3.146069	0.568544	2.636792
C	4.409671	-0.263998	-1.768139
H	-5.237993	-0.521405	0.132561
H	-4.582984	0.737837	1.155580
H	-3.703107	-1.174330	-1.841488
H	-2.070144	-1.455616	-1.308875
H	-4.286442	2.231305	-0.818011
H	-4.892552	0.963542	-1.891522
H	-5.959251	1.694048	-0.698988
H	-3.423994	-3.496004	-1.011631
H	-2.928867	-2.896151	0.571211
H	-4.579127	-2.645086	0.001998
H	-1.074367	2.118993	-1.285313
H	0.594867	2.560922	-0.942935
H	0.223298	1.600321	-2.367954
H	3.110101	1.655026	2.565112
H	4.186499	0.246819	2.693961
H	2.627203	0.251570	3.537465
H	5.210112	-0.989484	-1.887811
H	4.828668	0.741658	-1.798701
H	3.703434	-0.382271	-2.591419

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	1.726048
P2	O7	1.470048
P2	O6	1.591771
P2	O5	1.585903
P2	O3	1.616208
O3	C15	1.372163
O4	C11	1.213969
O5	C17	1.424702
O6	C18	1.423527
N8	C9	1.454348
N8	C10	1.451245
N8	C11	1.353591
C9	H20	1.088803
C9	C12	1.521699
C9	H19	1.091334
C10	C13	1.521106
C10	H22	1.088653
C10	H21	1.094442
C11	C14	1.502882
C12	H25	1.090250
C12	H23	1.088653
C12	H24	1.090949
C13	H28	1.090337
C13	H27	1.087727
C13	H26	1.090112
C14	C15	1.331430
C15	C16	1.490517
C16	H30	1.089999
C16	H31	1.091122
C16	H29	1.085672
C17	H32	1.089438
C17	H34	1.086695
C17	H33	1.090536
C18	H35	1.086903
C18	H37	1.091123
C18	H36	1.089879

Total SCF energy

	Value	Units
Total Energy	-1625.15510475	Eh
Nuclear Repulsion	1805.40050866	Eh
Electronic Energy	-3430.55561341	Eh
One Electron Energy	-5823.63269500	Eh
Two Electron Energy	2393.07708159	Eh
Potential Energy	-3245.32526680	Eh
Kinetic Energy	1620.17016205	Eh
Virial Ratio	2.00307680
Dispersion correction	-0.017942656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.95704	18.79111	-0.16593
y	2.42353	-3.40202	-0.97850
z	-9.83556	8.91058	-0.92498
μ [Debye]			3.44841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15510475	Eh
Final Single Point Energy	-1625.1730474
Nuclear Repulsion	1805.40050866	Eh
Dispersion correction	-0.017942656	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License