/low-field_CCS Phosphamidon_C11

Title:	/low-field_CCS Phosphamidon_C11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495170
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_C11
Cl	0.158856	1.532436	1.617795
P	2.067553	-0.945094	-0.243424
O	1.471040	0.452165	-0.868086
O	-2.620478	2.271817	-0.144157
O	3.235179	-1.270026	-1.225171
O	2.793508	-0.540693	1.064828
O	0.983907	-1.906742	-0.084628
N	-2.777442	0.137190	0.467151
C	-4.249858	0.287003	0.490116
C	-2.219792	-1.172788	0.876624
C	-2.027688	1.135108	0.141630
C	-4.866976	0.247775	-0.898483
C	-2.596399	-2.292399	-0.073912
C	-0.553876	1.058706	0.125837
C	0.124459	0.597138	-0.926568
C	-0.489325	0.211551	-2.227741
C	2.992537	-1.777904	-2.544870
C	3.891863	0.384651	1.120060
H	-4.622965	-0.526029	1.108809
H	-4.480243	1.223838	0.994750
H	-1.138397	-1.090637	0.937467
H	-2.604998	-1.358157	1.879821
H	-4.525526	1.079808	-1.511994
H	-4.639596	-0.685585	-1.410888
H	-5.949161	0.326253	-0.806188
H	-3.669601	-2.478261	-0.101925
H	-2.243836	-2.086188	-1.083889
H	-2.105711	-3.203193	0.264381
H	-0.316022	-0.852289	-2.398042
H	-1.559313	0.406928	-2.270840
H	-0.002099	0.767021	-3.029927
H	2.587147	-0.987095	-3.176033
H	2.308840	-2.624248	-2.501142
H	3.954271	-2.097617	-2.932685
H	4.733075	-0.002212	0.549184
H	4.159192	0.473083	2.167957
H	3.581755	1.353966	0.730936
H	-1.971291	2.955077	-0.341651

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	1.719984
P2	O6	1.549863
P2	O7	1.457488
P2	O5	1.559730
P2	O3	1.642670
O3	C15	1.355624
O4	H38	0.962960
O4	C11	1.313462
O5	C17	1.434720
O6	C18	1.437253
N8	C9	1.480196
N8	C11	1.289936
N8	C10	1.481447
C9	H20	1.088757
C9	C12	1.520059
C9	H19	1.087663
C10	H21	1.086216
C10	H22	1.090481
C10	C13	1.516206
C11	C14	1.475876
C12	H23	1.088698
C12	H25	1.088945
C12	H24	1.088771
C13	H28	1.088468
C13	H27	1.089439
C13	H26	1.089537
C14	C15	1.334444
C15	C16	1.489449
C16	H31	1.090614
C16	H29	1.091234
C16	H30	1.088533
C17	H34	1.085149
C17	H32	1.089994
C17	H33	1.088876
C18	H35	1.087750
C18	H37	1.089567
C18	H36	1.085068

Total SCF energy

	Value	Units
Total Energy	-1625.51610422503268	Eh
Nuclear Repulsion	1890.94963271083202	Eh
Electronic Energy	-3516.46573653046016	Eh
One Electron Energy	-5972.70532596496196	Eh
Two Electron Energy	2456.23958943450180	Eh
Potential Energy	-3246.11091382261566	Eh
Kinetic Energy	1620.59480959758275	Eh
Virial Ratio	2.00303672120774

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.569239661	16.490950996	-2.078288665
y	-9.262495170	10.373502512	1.111007342
z	-12.785631089	11.830789561	-0.954841528
μ [Debye]			6.463039841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.51610423	Eh
Dispersion correction	-0.02175678	Eh
Final Single Point Energy	-1625.54858044	Eh
Nuclear Repulsion	1890.94963271	Eh
Zero point vibrational energy	0.31477374	Eh


Total enthalpy	-1625.21031958	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03610259	Eh
Rotational entropy	0.01603052	Eh
Translational entropy	0.02043047	Eh
Final entropy	0.07256358	Eh
Final Gibbs free energy	-1625.28288316	Eh

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