PHOSPHAMIDON_3

Title:	PHOSPHAMIDON_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285560
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C10H20ClNO5P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
PHOSPHAMIDON_3
Cl	-0.065557	2.183205	-0.201419
P	2.393599	-0.239101	-0.305798
O	1.589462	0.022174	1.101647
O	-1.280266	-0.680175	-1.462914
O	3.030798	1.105361	-0.715828
O	3.603337	-1.113924	0.127152
O	1.461961	-0.802420	-1.294205
N	-2.918217	0.276808	-0.276562
C	-3.914702	-0.299726	-1.203508
C	-3.400300	1.127712	0.823888
C	-1.657655	0.055424	-0.460005
C	-4.168978	-1.777676	-0.955629
C	-4.226245	0.360401	1.839508
C	-0.545495	0.621635	0.337888
C	0.251466	-0.228855	0.989112
C	-0.184619	-1.551039	1.514357
C	3.960934	1.843165	0.100025
C	3.468164	-2.490052	0.516223
H	-4.823415	0.284430	-1.071994
H	-3.553475	-0.132772	-2.217089
H	-2.532951	1.581178	1.297631
H	-3.982440	1.928431	0.366403
H	-3.268413	-2.367310	-1.117594
H	-4.533131	-1.959377	0.054482
H	-4.926671	-2.129182	-1.654352
H	-5.131765	-0.058297	1.402170
H	-3.649173	-0.447775	2.289362
H	-4.530086	1.040441	2.633808
H	0.090604	-1.617365	2.568104
H	-1.260672	-1.693231	1.435270
H	0.322781	-2.356888	0.981626
H	4.852238	1.245433	0.276625
H	3.487823	2.116558	1.042028
H	4.211499	2.734566	-0.464931
H	4.475430	-2.886328	0.589628
H	2.907427	-3.037853	-0.239447
H	2.977166	-2.551529	1.486915
H	-0.284916	-0.744710	-1.501391

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.720376
P2	O3	1.641890
P2	O6	1.554422
P2	O5	1.543284
P2	O7	1.470451
O3	C15	1.365984
O4	C11	1.299752
O4	H38	0.998182
O5	C17	1.440529
O6	C18	1.436446
N8	C9	1.478040
N8	C10	1.472220
N8	C11	1.292934
C9	C12	1.520012
C9	H20	1.088901
C9	H19	1.088252
C10	C13	1.517378
C10	H22	1.090564
C10	H21	1.087363
C11	C14	1.481259
C12	H24	1.089012
C12	H25	1.088976
C12	H23	1.088539
C13	H27	1.090197
C13	H26	1.089284
C13	H28	1.088892
C14	C15	1.335130
C15	C16	1.488027
C16	H31	1.091169
C16	H29	1.091114
C16	H30	1.088285
C17	H33	1.089012
C17	H32	1.087609
C17	H34	1.084691
C18	H37	1.089542
C18	H36	1.088829
C18	H35	1.084900

Total SCF energy

	Value	Units
Total Energy	-1625.52887993	Eh
Nuclear Repulsion	1885.50643226	Eh
Electronic Energy	-3511.03531219	Eh
One Electron Energy	-5961.43811136	Eh
Two Electron Energy	2450.40279917	Eh
Potential Energy	-3246.16973947	Eh
Kinetic Energy	1620.64085954	Eh
Virial Ratio	2.00301610
Dispersion correction	-0.020522614	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06960	19.31404	-1.75556
y	-13.72026	13.17763	-0.54263
z	8.49910	-7.30322	1.19588
μ [Debye]			5.57260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.52887993	Eh
Final Single Point Energy	-1625.54952379
Nuclear Repulsion	1885.50643226	Eh
Zero point vibrational energy	0.31477995	Eh
Dispersion correction	-0.020522614	Eh


Total enthalpy	-1625.21168592	Eh
Final Gibbs free energy	-1625.28315947	Eh

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