PHOSPHAMIDON_1

Title:	PHOSPHAMIDON_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285562
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_1
Cl	-0.355921	1.568080	-1.076811
P	2.660518	-0.067768	0.079855
O	1.409958	0.257889	0.933575
O	-1.929258	-1.536568	-1.149262
O	3.900594	0.470423	0.793207
O	2.776861	-1.588700	-0.019675
O	2.573950	0.589073	-1.320161
N	-3.162276	-0.008632	-0.009641
C	-4.404274	-0.706842	-0.348575
C	-3.253472	1.150885	0.870075
C	-2.016563	-0.535408	-0.464708
C	-4.693374	-1.859539	0.599854
C	-3.787733	2.395057	0.176338
C	-0.717904	0.172073	-0.115832
C	0.139335	-0.344203	0.751368
C	-0.095798	-1.504079	1.647335
C	4.221032	1.877643	0.969286
C	3.687864	-2.308309	-0.897985
H	-5.208156	0.027905	-0.322945
H	-4.317003	-1.068284	-1.371338
H	-3.897848	0.879431	1.709463
H	-2.268996	1.347347	1.293732
H	-3.911049	-2.614934	0.532246
H	-4.766016	-1.516988	1.633288
H	-5.639927	-2.331405	0.338328
H	-3.138118	2.697155	-0.644726
H	-4.786730	2.232019	-0.226788
H	-3.849057	3.219169	0.886658
H	0.037077	-1.199158	2.686258
H	-1.102212	-1.891979	1.515496
H	0.611497	-2.305183	1.431714
H	3.504464	2.321896	1.655549
H	4.206359	2.376515	0.003217
H	5.217883	1.897843	1.394291
H	3.402903	-3.350910	-0.818667
H	4.706132	-2.160012	-0.548169
H	3.562403	-1.953924	-1.918124
H	1.700724	0.927382	-1.588464

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	1.733017
P2	O7	1.548864
P2	O3	1.548803
P2	O6	1.528619
P2	O5	1.528499
O3	C15	1.417814
O4	C11	1.215960
O5	C17	1.453944
O6	C18	1.455744
O7	H38	0.974147
N8	C9	1.464559
N8	C10	1.458320
N8	C11	1.340611
C9	C12	1.520463
C9	H19	1.089374
C9	H20	1.088256
C10	C13	1.521404
C10	H21	1.092465
C10	H22	1.089622
C11	C14	1.519460
C12	H24	1.091148
C12	H23	1.089598
C12	H25	1.089503
C13	H28	1.089714
C13	H26	1.089683
C13	H27	1.089535
C14	C15	1.324173
C15	C16	1.484371
C16	H29	1.090868
C16	H31	1.090196
C16	H30	1.086608
C17	H33	1.087372
C17	H32	1.087100
C17	H34	1.083858
C18	H37	1.087204
C18	H36	1.086845
C18	H35	1.083749

Total SCF energy

	Value	Units
Total Energy	-1625.51461085	Eh
Nuclear Repulsion	1836.51146788	Eh
Electronic Energy	-3462.02607873	Eh
One Electron Energy	-5863.05364104	Eh
Two Electron Energy	2401.02756231	Eh
Potential Energy	-3246.15239761	Eh
Kinetic Energy	1620.63778676	Eh
Virial Ratio	2.00300920
Dispersion correction	-0.018834408	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.73039	20.28391	2.55351
y	-4.49459	5.12790	0.63330
z	8.64453	-7.79006	0.85446
μ [Debye]			7.03101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.51461085	Eh
Final Single Point Energy	-1625.53366571
Nuclear Repulsion	1836.51146788	Eh
Zero point vibrational energy	0.31216431	Eh
Dispersion correction	-0.018834408	Eh


Total enthalpy	-1625.1973461	Eh
Final Gibbs free energy	-1625.27189177	Eh

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