PHOSPHAMIDON_4

Title:	PHOSPHAMIDON_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285559
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_4
Cl	-0.669915	-2.389360	-1.301607
P	2.842663	0.024737	-0.158055
O	1.351546	-0.575768	-0.394787
O	-2.851415	-1.717278	0.784754
O	2.600727	1.528021	-0.526740
O	3.028976	0.051384	1.403539
O	3.813305	-0.739035	-0.911991
N	-3.034410	0.227148	-0.261122
C	-4.428414	0.295472	0.235800
C	-2.623062	1.264375	-1.228241
C	-2.281934	-0.776527	0.066414
C	-4.511573	0.794466	1.668557
C	-2.725672	2.676602	-0.681228
C	-0.886885	-0.969017	-0.346992
C	0.148785	-0.206603	0.051208
C	0.023591	0.971570	0.957720
C	3.734753	2.409493	-0.665619
C	3.741114	-1.005671	2.078497
H	-4.957536	0.959615	-0.443784
H	-4.867559	-0.695136	0.138963
H	-1.611887	1.038027	-1.552042
H	-3.279640	1.142815	-2.091592
H	-4.004192	0.118719	2.355270
H	-4.081676	1.789962	1.771385
H	-5.557467	0.847446	1.966919
H	-3.749815	2.948329	-0.429304
H	-2.102534	2.820344	0.199795
H	-2.386519	3.369439	-1.449826
H	0.288356	1.884548	0.424804
H	-0.980717	1.062178	1.362184
H	0.723308	0.866849	1.786317
H	4.463031	1.970575	-1.344568
H	4.182530	2.589517	0.310654
H	3.350661	3.337757	-1.075847
H	4.020167	-0.611737	3.050716
H	4.625080	-1.282555	1.509117
H	3.090108	-1.870397	2.198349
H	-2.237155	-2.441754	0.949256

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	1.725033
P2	O3	1.624832
P2	O6	1.572895
P2	O5	1.566628
P2	O7	1.447036
O3	C15	1.334851
O4	C11	1.313519
O4	H38	0.963972
O5	C17	1.443016
O6	C18	1.442246
N8	C9	1.481502
N8	C10	1.476606
N8	C11	1.296481
C9	C12	1.519442
C9	H20	1.087902
C9	H19	1.087608
C10	C13	1.517938
C10	H22	1.091442
C10	H21	1.085613
C11	C14	1.467692
C12	H24	1.089219
C12	H25	1.088908
C12	H23	1.088873
C13	H26	1.089114
C13	H28	1.088940
C13	H27	1.088652
C14	C15	1.346273
C15	C16	1.491821
C16	H29	1.089784
C16	H31	1.089561
C16	H30	1.086478
C17	H33	1.089046
C17	H32	1.088122
C17	H34	1.085121
C18	H37	1.089002
C18	H36	1.087315
C18	H35	1.085479

Total SCF energy

	Value	Units
Total Energy	-1625.52112157	Eh
Nuclear Repulsion	1821.97767556	Eh
Electronic Energy	-3447.49879713	Eh
One Electron Energy	-5834.59850348	Eh
Two Electron Energy	2387.09970635	Eh
Potential Energy	-3246.16859709	Eh
Kinetic Energy	1620.64747552	Eh
Virial Ratio	2.00300722
Dispersion correction	-0.019270519	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55768	13.37728	-3.18041
y	22.80356	-21.39847	1.40509
z	11.68704	-10.31305	1.37399
μ [Debye]			9.50276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.52112157	Eh
Final Single Point Energy	-1625.54040255
Nuclear Repulsion	1821.97767556	Eh
Zero point vibrational energy	0.3147277	Eh
Dispersion correction	-0.019270519	Eh


Total enthalpy	-1625.2020875	Eh
Final Gibbs free energy	-1625.27570308	Eh

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