Phosphamidon_Z_CONF177_water

Title:	Phosphamidon_Z_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395858
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_CONF177_water
Cl	-0.485203	-0.314252	2.281185
P	2.587055	0.269431	-0.446567
O	1.409806	0.888031	0.468825
O	-2.902242	1.658040	0.900367
O	3.613334	-0.234708	0.648081
O	1.899752	-1.064437	-0.953057
O	3.128451	1.184918	-1.472377
N	-2.901138	-0.368711	-0.112650
C	-4.330179	-0.303090	-0.399856
C	-2.205591	-1.584906	-0.523909
C	-2.313803	0.646886	0.525066
C	-5.187727	-0.774691	0.760949
C	-1.730352	-1.554166	-1.963514
C	-0.846416	0.500267	0.799928
C	0.110177	1.019049	0.037733
C	-0.121937	1.783578	-1.217664
C	4.602153	0.645966	1.205555
C	2.427720	-1.791062	-2.075403
H	-4.595237	0.714326	-0.685057
H	-4.512020	-0.924795	-1.276447
H	-1.367402	-1.779589	0.141448
H	-2.898765	-2.414211	-0.375813
H	-4.941899	-1.798615	1.045216
H	-5.063498	-0.137657	1.636300
H	-6.240008	-0.751504	0.477007
H	-0.983107	-0.777274	-2.123558
H	-1.276683	-2.512029	-2.219591
H	-2.555327	-1.380859	-2.655421
H	-1.179936	1.960322	-1.392546
H	0.374339	2.753417	-1.162066
H	0.269171	1.257618	-2.090650
H	5.260171	0.027728	1.810295
H	4.135532	1.400856	1.838982
H	5.185918	1.131690	0.423903
H	3.403118	-2.214610	-1.838372
H	2.506859	-1.154354	-2.955491
H	1.726690	-2.595432	-2.278795

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	1.728594
P2	O6	1.583705
P2	O5	1.582927
P2	O7	1.477671
P2	O3	1.614473
O3	C15	1.375515
O4	C11	1.228635
O5	C17	1.436707
O6	C18	1.437496
N8	C9	1.459093
N8	C11	1.335321
N8	C10	1.460154
C9	C12	1.518310
C9	H19	1.089372
C9	H20	1.089952
C10	H21	1.087733
C10	H22	1.090949
C10	C13	1.516331
C11	C14	1.500090
C12	H25	1.090163
C12	H24	1.089718
C12	H23	1.090715
C13	H27	1.090363
C13	H28	1.090575
C13	H26	1.089748
C14	C15	1.328588
C15	C16	1.488087
C16	H30	1.090857
C16	H31	1.091652
C16	H29	1.086823
C17	H33	1.090332
C17	H34	1.089812
C17	H32	1.086700
C18	H36	1.089135
C18	H37	1.086196
C18	H35	1.089485

Solvation input


CPCM Dielectric	-0.04588118Eh
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	-1625.17256312	Eh
Nuclear Repulsion	1825.46361661	Eh
Electronic Energy	-3450.63617973	Eh
One Electron Energy	-5863.90967656	Eh
Two Electron Energy	2413.27349683	Eh
Potential Energy	-3245.26253677	Eh
Kinetic Energy	1620.08997366	Eh
Virial Ratio	2.00313723
Dispersion correction	-0.019777928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.98181	14.30220	0.32039
y	-8.65812	6.01097	-2.64715
z	-16.07424	14.48969	-1.58455
μ [Debye]			7.88402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17256312	Eh
Final Single Point Energy	-1625.19234104
CPCM Dielectric	-0.04588118	Eh
Nuclear Repulsion	1825.46361661	Eh
Dispersion correction	-0.019777928	Eh

Report data

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