Phosphamidon_E_CONF126_water

Title:	Phosphamidon_E_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381101
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_E_CONF126_water
Cl	-2.126881	-2.166865	1.120712
P	2.239132	-0.285021	-0.867025
O	0.628753	-0.324437	-0.972694
O	-0.431609	0.713455	1.859868
O	2.546246	1.251083	-1.066480
O	2.443399	-0.660079	0.662718
O	2.980214	-1.111661	-1.838692
N	-2.072194	1.167368	0.366800
C	-2.208285	2.542502	0.835359
C	-2.973479	0.751567	-0.702344
C	-1.163948	0.372391	0.934513
C	-3.153450	2.669257	2.016248
C	-2.500054	1.160169	-2.083585
C	-1.054253	-1.025605	0.397627
C	-0.133662	-1.375908	-0.493090
C	0.134003	-2.717952	-1.064876
C	1.961980	2.289792	-0.262928
C	3.733380	-1.096797	1.125839
H	-1.224104	2.938973	1.083072
H	-2.576056	3.134862	-0.002440
H	-3.127376	-0.324621	-0.663376
H	-3.947534	1.196909	-0.492363
H	-3.259029	3.717358	2.296784
H	-4.146032	2.289428	1.770629
H	-2.785187	2.124631	2.885362
H	-2.355725	2.238514	-2.158877
H	-1.562895	0.670523	-2.346401
H	-3.246824	0.874910	-2.824707
H	-0.658630	-3.419702	-0.820219
H	0.211291	-2.656491	-2.150679
H	1.070325	-3.133686	-0.686601
H	2.565711	3.178807	-0.422832
H	1.977811	2.037668	0.796234
H	0.940727	2.488430	-0.584341
H	4.485713	-0.322575	0.977095
H	4.040022	-2.010445	0.618377
H	3.628449	-1.293465	2.188992

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	1.725067
P2	O3	1.614323
P2	O5	1.579151
P2	O7	1.475355
P2	O6	1.588240
O3	C15	1.384517
O4	C11	1.228384
O5	C17	1.437351
O6	C18	1.438490
N8	C11	1.333866
N8	C10	1.458861
N8	C9	1.459130
C9	H19	1.089570
C9	H20	1.089978
C9	C12	1.517861
C10	H22	1.091423
C10	H21	1.087834
C10	C13	1.516217
C11	C14	1.501557
C12	H24	1.090788
C12	H25	1.089768
C12	H23	1.090121
C13	H27	1.089538
C13	H28	1.090092
C13	H26	1.090563
C14	C15	1.327997
C15	C16	1.483127
C16	H29	1.086544
C16	H31	1.092074
C16	H30	1.090284
C17	H33	1.088872
C17	H34	1.088908
C17	H32	1.086466
C18	H36	1.089174
C18	H37	1.086270
C18	H35	1.089747

Solvation input


CPCM Dielectric	-0.04620366Eh
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	-1625.17335979	Eh
Nuclear Repulsion	1859.26346070	Eh
Electronic Energy	-3484.43682049	Eh
One Electron Energy	-5931.83775305	Eh
Two Electron Energy	2447.40093256	Eh
Potential Energy	-3245.27106583	Eh
Kinetic Energy	1620.09770604	Eh
Virial Ratio	2.00313293
Dispersion correction	-0.020734819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24139	6.59010	-1.65129
y	16.81692	-15.63566	1.18125
z	-1.47199	1.41765	-0.05433
μ [Debye]			5.16246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17335979	Eh
Final Single Point Energy	-1625.19409461
CPCM Dielectric	-0.04620366	Eh
Nuclear Repulsion	1859.2634607	Eh
Dispersion correction	-0.020734819	Eh

Report data

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