Phosphamidon_Z_CONF125_gas

Title:	Phosphamidon_Z_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381076
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_CONF125_gas
Cl	-0.380385	2.220636	0.312885
P	2.578453	-0.809377	0.159331
O	1.413721	0.038808	0.913486
O	-2.852467	0.365932	1.849765
O	2.123072	-0.840703	-1.360629
O	3.743998	0.271105	0.175237
O	2.860062	-2.132953	0.718686
N	-2.935376	0.086208	-0.394270
C	-4.368673	-0.155890	-0.362180
C	-2.293008	0.094493	-1.696827
C	-2.298039	0.340707	0.771428
C	-5.181404	1.127164	-0.429347
C	-1.826670	-1.277568	-2.155694
C	-0.818763	0.585724	0.668758
C	0.101300	-0.339164	0.928490
C	-0.214394	-1.752808	1.287811
C	1.977819	0.330051	-2.158684
C	4.654413	0.347700	1.268918
H	-4.613730	-0.806552	-1.204404
H	-4.614840	-0.707391	0.544021
H	-3.011793	0.501256	-2.412326
H	-1.457704	0.792552	-1.698227
H	-4.953794	1.699575	-1.329843
H	-6.248201	0.902369	-0.440848
H	-4.978954	1.756256	0.435704
H	-1.031422	-1.659097	-1.516722
H	-2.641665	-2.002081	-2.151371
H	-1.436998	-1.225908	-3.173050
H	0.313586	-2.032610	2.199075
H	-1.278079	-1.889167	1.460385
H	0.099679	-2.451978	0.511473
H	1.408233	1.108805	-1.649685
H	1.442701	0.031574	-3.057268
H	2.952131	0.728483	-2.441344
H	5.012546	-0.639800	1.560063
H	4.188050	0.830603	2.128453
H	5.496221	0.951317	0.938111

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	1.729670
P2	O3	1.626274
P2	O7	1.464252
P2	O5	1.587020
P2	O6	1.589399
O3	C15	1.365847
O4	C11	1.212781
O5	C17	1.424309
O6	C18	1.425083
N8	C10	1.452364
N8	C9	1.453954
N8	C11	1.352708
C9	H19	1.092133
C9	H20	1.089014
C9	C12	1.520286
C10	H21	1.092725
C10	H22	1.088587
C10	C13	1.520060
C11	C14	1.502941
C12	H25	1.088603
C12	H23	1.091033
C12	H24	1.090285
C13	H28	1.090654
C13	H27	1.090484
C13	H26	1.089160
C14	C15	1.330186
C15	C16	1.492368
C16	H29	1.089704
C16	H31	1.090954
C16	H30	1.086187
C17	H34	1.089921
C17	H32	1.090856
C17	H33	1.087609
C18	H37	1.087395
C18	H36	1.090638
C18	H35	1.090037

Total SCF energy

	Value	Units
Total Energy	-1625.15397112	Eh
Nuclear Repulsion	1834.07079298	Eh
Electronic Energy	-3459.22476410	Eh
One Electron Energy	-5880.15668615	Eh
Two Electron Energy	2420.93192205	Eh
Potential Energy	-3245.32027306	Eh
Kinetic Energy	1620.16630194	Eh
Virial Ratio	2.00307849
Dispersion correction	-0.020555619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.26703	16.34658	0.07955
y	-6.43896	6.92925	0.49028
z	-11.82581	10.23025	-1.59556
μ [Debye]			4.24755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15397112	Eh
Final Single Point Energy	-1625.17452674
Nuclear Repulsion	1834.07079298	Eh
Dispersion correction	-0.020555619	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License