Phosphamidon_Z_CONF160_gas

Title:	Phosphamidon_Z_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395996
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_Z_CONF160_gas
Cl	-0.560592	-1.883721	-0.089469
P	2.894201	0.100607	-0.346635
O	1.409186	0.021683	-0.975265
O	-1.923385	0.849147	1.695188
O	3.377017	1.522914	-0.879949
O	2.667617	0.405351	1.204939
O	3.719789	-1.060261	-0.684617
N	-3.106537	0.212495	-0.121237
C	-4.352005	0.627353	0.508932
C	-3.172608	-0.276840	-1.485248
C	-1.964477	0.351944	0.587891
C	-4.884161	-0.364152	1.532720
C	-3.887228	-1.611299	-1.624964
C	-0.702920	-0.161367	-0.046379
C	0.298896	0.617729	-0.446256
C	0.266497	2.108152	-0.433050
C	4.750447	1.884094	-0.768936
C	2.410931	-0.657604	2.123004
H	-4.205750	1.599452	0.981910
H	-5.083786	0.772038	-0.288102
H	-3.679265	0.477950	-2.094860
H	-2.163811	-0.355255	-1.885912
H	-5.825057	-0.000927	1.947613
H	-5.069292	-1.341664	1.088598
H	-4.184099	-0.488176	2.356377
H	-3.402335	-2.378334	-1.023354
H	-4.932821	-1.548014	-1.322338
H	-3.869055	-1.934713	-2.665768
H	0.956646	2.506060	0.311530
H	0.564498	2.499656	-1.405445
H	-0.722430	2.488698	-0.193990
H	4.876422	2.816513	-1.313751
H	5.397758	1.123413	-1.205119
H	5.034316	2.043408	0.272574
H	3.160537	-1.443937	2.035706
H	1.420331	-1.085303	1.966198
H	2.452030	-0.226346	3.119882

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.728762
P2	O6	1.597370
P2	O7	1.464050
P2	O3	1.614520
P2	O5	1.593892
O3	C15	1.366699
O4	C11	1.214498
O5	C17	1.424459
O6	C18	1.427797
N8	C9	1.456163
N8	C11	1.351521
N8	C10	1.450634
C9	H19	1.090906
C9	H20	1.091650
C9	C12	1.521320
C10	H22	1.088279
C10	C13	1.520192
C10	H21	1.094548
C11	C14	1.502436
C12	H23	1.090575
C12	H25	1.088062
C12	H24	1.089517
C13	H27	1.090345
C13	H28	1.090046
C13	H26	1.088760
C14	C15	1.330612
C15	C16	1.490834
C16	H29	1.090429
C16	H30	1.089785
C16	H31	1.086251
C17	H34	1.091195
C17	H32	1.087243
C17	H33	1.089910
C18	H37	1.086940
C18	H36	1.090322
C18	H35	1.089885

Total SCF energy

	Value	Units
Total Energy	-1625.15431704	Eh
Nuclear Repulsion	1812.46446631	Eh
Electronic Energy	-3437.61878334	Eh
One Electron Energy	-5837.36688575	Eh
Two Electron Energy	2399.74810241	Eh
Potential Energy	-3245.31672589	Eh
Kinetic Energy	1620.16240885	Eh
Virial Ratio	2.00308112
Dispersion correction	-0.019284659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.83563	20.03578	-0.79985
y	7.49454	-6.52978	0.96475
z	1.58557	-1.91923	-0.33366
μ [Debye]			3.29635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15431704	Eh
Final Single Point Energy	-1625.1736017
Nuclear Repulsion	1812.46446631	Eh
Dispersion correction	-0.019284659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License