Phosphamidon_Z_CONF67_water

Title:	Phosphamidon_Z_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395840
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_CONF67_water
Cl	-0.244961	-0.898096	1.672924
P	2.778786	0.162162	-0.375189
O	1.437445	-0.691461	-0.702359
O	-1.938270	1.807691	0.515388
O	2.416013	1.036144	0.897218
O	3.748143	-0.954510	0.165803
O	3.328920	0.889821	-1.534608
N	-3.051122	-0.077497	-0.062637
C	-4.347446	0.590481	-0.009186
C	-3.051601	-1.490667	-0.423038
C	-1.947239	0.616413	0.212058
C	-4.936270	0.616967	1.389583
C	-3.066933	-1.723074	-1.921552
C	-0.641654	-0.121587	0.181819
C	0.215623	-0.067813	-0.831192
C	-0.033647	0.609826	-2.131160
C	1.957927	2.394798	0.812774
C	3.420489	-1.863315	1.228889
H	-4.250704	1.600932	-0.404512
H	-5.014435	0.057974	-0.686724
H	-2.194282	-1.989350	0.024649
H	-3.931472	-1.940267	0.039316
H	-5.054882	-0.391105	1.788365
H	-4.310560	1.185335	2.077360
H	-5.920682	1.084691	1.368361
H	-3.128901	-2.791706	-2.127490
H	-3.924754	-1.243487	-2.394429
H	-2.159847	-1.342438	-2.391142
H	-1.063574	0.940601	-2.232627
H	0.609381	1.485043	-2.240306
H	0.187650	-0.066661	-2.956728
H	2.479377	2.945341	0.031677
H	2.168393	2.856140	1.773822
H	0.884982	2.424161	0.628636
H	2.601159	-2.519790	0.942092
H	3.166210	-1.328608	2.142498
H	4.310707	-2.460502	1.403645

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	1.727346
P2	O7	1.475258
P2	O5	1.585708
P2	O3	1.623240
P2	O6	1.574573
O3	C15	1.377818
O4	C11	1.229322
O5	C17	1.436285
O6	C18	1.436466
N8	C10	1.458403
N8	C11	1.332489
N8	C9	1.459283
C9	H20	1.089723
C9	H19	1.089336
C9	C12	1.517883
C10	H22	1.090910
C10	H21	1.088166
C10	C13	1.516507
C11	C14	1.500037
C12	H24	1.089767
C12	H25	1.090084
C12	H23	1.090553
C13	H28	1.090047
C13	H27	1.090630
C13	H26	1.090057
C14	C15	1.328159
C15	C16	1.487026
C16	H30	1.091514
C16	H31	1.090032
C16	H29	1.086489
C17	H34	1.089027
C17	H33	1.086621
C17	H32	1.088632
C18	H35	1.088354
C18	H37	1.086122
C18	H36	1.088692

Solvation input


CPCM Dielectric	-0.04359492Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17213395	Eh
Nuclear Repulsion	1842.08919595	Eh
Electronic Energy	-3467.26132990	Eh
One Electron Energy	-5896.85233747	Eh
Two Electron Energy	2429.59100757	Eh
Potential Energy	-3245.27802698	Eh
Kinetic Energy	1620.10589303	Eh
Virial Ratio	2.00312710
Dispersion correction	-0.020553795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30011	22.77123	-2.52889
y	-0.24406	-1.61961	-1.86367
z	-5.72607	6.10732	0.38124
μ [Debye]			8.04344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17213395	Eh
Final Single Point Energy	-1625.19268775
CPCM Dielectric	-0.04359492	Eh
Nuclear Repulsion	1842.08919595	Eh
Dispersion correction	-0.020553795	Eh

Report data

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