Phosphamidon_Z_CONF30_water

Title:	Phosphamidon_Z_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395846
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_CONF30_water
Cl	-0.286593	-1.552559	1.788978
P	2.242247	-0.014845	-0.390019
O	1.371376	0.627719	0.809679
O	-2.901819	0.636824	1.898218
O	2.953939	1.282238	-0.953485
O	3.420584	-0.755460	0.360573
O	1.439766	-0.818771	-1.336140
N	-2.952546	-0.518658	-0.049687
C	-4.402034	-0.369466	-0.156495
C	-2.254026	-1.169585	-1.153977
C	-2.327530	0.047031	0.987496
C	-4.859128	1.000297	-0.630232
C	-2.065037	-0.290805	-2.376126
C	-0.834603	-0.094345	1.039468
C	0.017688	0.836879	0.629019
C	-0.348504	2.132120	-0.000102
C	3.866521	1.192420	-2.060289
C	3.303896	-2.115963	0.807694
H	-4.749336	-1.134467	-0.849904
H	-4.852847	-0.601746	0.808863
H	-1.287397	-1.531622	-0.812840
H	-2.827499	-2.058695	-1.419068
H	-5.948086	1.016557	-0.685230
H	-4.551691	1.793225	0.050121
H	-4.474026	1.233425	-1.622036
H	-1.493867	-0.835959	-3.127773
H	-3.015989	-0.008605	-2.827218
H	-1.517080	0.619837	-2.133811
H	0.072860	2.959292	0.573577
H	0.049844	2.198157	-1.014624
H	-1.425029	2.274838	-0.055302
H	4.796108	0.714640	-1.754761
H	4.073282	2.210652	-2.376761
H	3.427885	0.643293	-2.892871
H	2.961861	-2.135727	1.840391
H	4.295546	-2.555834	0.745538
H	2.622017	-2.692001	0.183931

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	1.728719
P2	O7	1.478316
P2	O6	1.581258
P2	O3	1.615729
P2	O5	1.583169
O3	C15	1.381614
O4	C11	1.227631
O5	C17	1.437320
O6	C18	1.436837
N8	C9	1.461055
N8	C10	1.459826
N8	C11	1.336562
C9	H19	1.089340
C9	H20	1.090460
C9	C12	1.519741
C10	C13	1.517109
C10	H22	1.090716
C10	H21	1.087114
C11	C14	1.500506
C12	H25	1.089187
C12	H23	1.090467
C12	H24	1.089097
C13	H27	1.089693
C13	H26	1.090138
C13	H28	1.090065
C14	C15	1.327421
C15	C16	1.485779
C16	H29	1.091269
C16	H30	1.091923
C16	H31	1.087346
C17	H34	1.089557
C17	H33	1.086140
C17	H32	1.088923
C18	H36	1.086609
C18	H35	1.088045
C18	H37	1.088972

Solvation input


CPCM Dielectric	-0.04179471Eh
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	-1625.17285537	Eh
Nuclear Repulsion	1844.65850197	Eh
Electronic Energy	-3469.83135734	Eh
One Electron Energy	-5902.94839808	Eh
Two Electron Energy	2433.11704073	Eh
Potential Energy	-3245.28001782	Eh
Kinetic Energy	1620.10716244	Eh
Virial Ratio	2.00312676
Dispersion correction	-0.020450981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.77540	14.83639	1.06099
y	5.71071	-6.04159	-0.33089
z	-18.89188	16.58905	-2.30282
μ [Debye]			6.49934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17285537	Eh
Final Single Point Energy	-1625.19330635
CPCM Dielectric	-0.04179471	Eh
Nuclear Repulsion	1844.65850197	Eh
Dispersion correction	-0.020450981	Eh

Report data

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