Phosphamidon_Z_CONF95_water

Title:	Phosphamidon_Z_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395830
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_CONF95_water
Cl	-0.760674	-1.372976	1.896808
P	2.386609	-0.109951	-0.459883
O	1.300787	0.228245	0.680753
O	-2.836954	1.316145	1.636843
O	3.167445	1.274255	-0.522740
O	3.326574	-1.162693	0.251181
O	1.842256	-0.625540	-1.730513
N	-3.149985	-0.039550	-0.150603
C	-4.542796	0.367442	-0.301486
C	-2.661722	-1.060553	-1.072104
C	-2.414768	0.495701	0.826252
C	-5.487808	-0.434396	0.575442
C	-2.160024	-0.499058	-2.388396
C	-0.990546	0.035399	0.921650
C	0.038340	0.695882	0.402854
C	-0.060209	1.946396	-0.396504
C	4.282257	1.431630	-1.417102
C	3.929680	-0.931774	1.534492
H	-4.632548	1.432231	-0.090272
H	-4.805447	0.239678	-1.351860
H	-1.881456	-1.651247	-0.596698
H	-3.487563	-1.751313	-1.249078
H	-6.517019	-0.127003	0.389262
H	-5.415427	-1.501809	0.363557
H	-5.278872	-0.281087	1.633897
H	-1.902542	-1.317139	-3.061219
H	-2.918720	0.110309	-2.880913
H	-1.267786	0.110697	-2.247477
H	0.545036	2.730258	0.061281
H	0.298205	1.799225	-1.416744
H	-1.082451	2.309595	-0.459684
H	5.058400	0.693655	-1.215117
H	4.683549	2.425343	-1.240153
H	3.962265	1.352326	-2.455211
H	3.193446	-1.057756	2.327023
H	4.373283	0.061070	1.601016
H	4.711559	-1.676960	1.649715

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	1.728379
P2	O6	1.580320
P2	O3	1.610725
P2	O7	1.475348
P2	O5	1.590497
O3	C15	1.374658
O4	C11	1.228180
O5	C17	1.437865
O6	C18	1.436645
N8	C9	1.458880
N8	C11	1.334647
N8	C10	1.459456
C9	H19	1.089239
C9	H20	1.090227
C9	C12	1.518221
C10	H21	1.088001
C10	C13	1.516444
C10	H22	1.091092
C11	C14	1.499796
C12	H24	1.090644
C12	H23	1.090151
C12	H25	1.089718
C13	H26	1.090066
C13	H28	1.089839
C13	H27	1.090652
C14	C15	1.328154
C15	C16	1.487438
C16	H29	1.091022
C16	H30	1.091334
C16	H31	1.086685
C17	H32	1.089864
C17	H33	1.086191
C17	H34	1.089199
C18	H36	1.089472
C18	H35	1.089044
C18	H37	1.086238

Solvation input


CPCM Dielectric	-0.04645155Eh
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	-1625.17379188	Eh
Nuclear Repulsion	1811.65695547	Eh
Electronic Energy	-3436.83074735	Eh
One Electron Energy	-5836.62580008	Eh
Two Electron Energy	2399.79505273	Eh
Potential Energy	-3245.27331489	Eh
Kinetic Energy	1620.09952301	Eh
Virial Ratio	2.00313207
Dispersion correction	-0.019375670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.49036	12.87258	1.38223
y	6.01429	-5.67845	0.33584
z	-13.29638	12.17266	-1.12372
μ [Debye]			4.60766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17379188	Eh
Final Single Point Energy	-1625.19316755
CPCM Dielectric	-0.04645155	Eh
Nuclear Repulsion	1811.65695547	Eh
Dispersion correction	-0.019375670	Eh

Report data

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