/low-field_CCS Phosphamidon_C1

Title:	/low-field_CCS Phosphamidon_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495168
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C10H20ClNO5P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/low-field_CCS Phosphamidon_C1
Cl	-0.221741	-2.055776	0.090667
P	2.321260	0.266671	0.361203
O	1.590700	0.043618	-1.092034
O	-1.398462	0.862008	1.294351
O	2.885269	-1.103059	0.794637
O	3.584791	1.099597	0.005969
O	1.355958	0.856772	1.300110
N	-2.996344	-0.032958	0.007526
C	-4.029651	0.610153	0.841873
C	-3.446017	-0.839753	-1.139113
C	-1.742624	0.136098	0.272189
C	-4.290952	2.040224	0.399914
C	-3.981326	-2.195929	-0.715034
C	-0.608006	-0.472909	-0.459533
C	0.260065	0.347992	-1.055734
C	-0.092398	1.687735	-1.599050
C	3.830864	-1.869452	0.023869
C	3.521897	2.480287	-0.385319
H	-4.924909	-0.000887	0.749712
H	-3.701363	0.569426	1.877867
H	-4.210418	-0.253509	-1.650410
H	-2.604353	-0.948052	-1.820453
H	-3.403137	2.658740	0.526063
H	-4.608321	2.084539	-0.642200
H	-5.086286	2.466986	1.008805
H	-4.313148	-2.739699	-1.598255
H	-3.208641	-2.784343	-0.222237
H	-4.833838	-2.107937	-0.042463
H	0.262456	1.751141	-2.628923
H	-1.166176	1.865359	-1.599750
H	0.400893	2.472956	-1.023735
H	4.016261	-2.773969	0.593112
H	4.752427	-1.304782	-0.097804
H	3.400788	-2.117713	-0.945351
H	4.543477	2.845576	-0.380081
H	2.922635	3.043779	0.328168
H	3.108300	2.558895	-1.390193
H	-0.406271	0.882789	1.396110

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	1.719706
P2	O7	1.470229
P2	O5	1.543416
P2	O3	1.641758
P2	O6	1.554499
O3	C15	1.365486
O4	H38	0.997612
O4	C11	1.300080
O5	C17	1.440691
O6	C18	1.436442
N8	C10	1.472381
N8	C11	1.292455
N8	C9	1.475619
C9	H19	1.087819
C9	H20	1.087527
C9	C12	1.519444
C10	C13	1.518424
C10	H22	1.088279
C10	H21	1.090603
C11	C14	1.481103
C12	H23	1.089354
C12	H24	1.090270
C12	H25	1.088775
C13	H28	1.089436
C13	H27	1.089092
C13	H26	1.088977
C14	C15	1.335246
C15	C16	1.488064
C16	H31	1.091282
C16	H29	1.091137
C16	H30	1.088370
C17	H32	1.084694
C17	H34	1.089030
C17	H33	1.087628
C18	H36	1.088899
C18	H35	1.084937
C18	H37	1.089501

Total SCF energy

	Value	Units
Total Energy	-1625.52095973843734	Eh
Nuclear Repulsion	1897.21657009773799	Eh
Electronic Energy	-3522.73753120023730	Eh
One Electron Energy	-5984.99886017554763	Eh
Two Electron Energy	2462.26132897531033	Eh
Potential Energy	-3246.11400308002885	Eh
Kinetic Energy	1620.59304334159151	Eh
Virial Ratio	2.00304081053358

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.781242578	18.116081689	-1.665160889
y	10.520076215	-9.886867409	0.633208806
z	-7.388750988	6.086692005	-1.302058983
μ [Debye]			5.608724679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.52095974	Eh
Dispersion correction	-0.02040061	Eh
Final Single Point Energy	-1625.55036711	Eh
Nuclear Repulsion	1897.2165701	Eh
Zero point vibrational energy	0.31468375	Eh


Total enthalpy	-1625.21252366	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03528218	Eh
Rotational entropy	0.01603891	Eh
Translational entropy	0.02043047	Eh
Final entropy	0.07175156	Eh
Final Gibbs free energy	-1625.28427521	Eh

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