Phosphamidon_Z_CONF178_gas

Title:	Phosphamidon_Z_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395993
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_CONF178_gas
Cl	-0.411105	-1.958068	0.326293
P	2.847342	0.825083	0.179454
O	1.419771	0.146619	-0.212815
O	-2.435670	0.777442	1.576161
O	3.712705	-0.485414	0.435269
O	3.425362	1.340918	-1.202379
O	2.789887	1.840687	1.230182
N	-3.178143	-0.356973	-0.229452
C	-4.553775	-0.019125	0.100444
C	-2.947004	-0.946058	-1.535269
C	-2.204778	0.102138	0.593834
C	-4.956185	1.369047	-0.375655
C	-3.371069	-2.403545	-1.631016
C	-0.790399	-0.268433	0.259816
C	0.171672	0.629149	0.039767
C	-0.039370	2.104688	-0.021936
C	3.463082	-1.282232	1.592073
C	3.572439	0.508627	-2.346415
H	-5.199583	-0.772470	-0.353323
H	-4.688427	-0.098913	1.177968
H	-3.490452	-0.354716	-2.279622
H	-1.893872	-0.848124	-1.793308
H	-6.008044	1.553524	-0.156131
H	-4.370817	2.136884	0.127083
H	-4.821696	1.481447	-1.452513
H	-2.824698	-3.016963	-0.917678
H	-4.437144	-2.532642	-1.443216
H	-3.170798	-2.784480	-2.632567
H	0.451084	2.519367	-0.904112
H	-1.093577	2.359702	-0.065320
H	0.386733	2.592397	0.853622
H	2.480061	-1.752160	1.539365
H	3.532238	-0.688391	2.503750
H	4.226357	-2.055883	1.612670
H	2.633100	0.024763	-2.617817
H	4.333439	-0.254727	-2.185511
H	3.884516	1.153151	-3.164332

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	1.732960
P2	O7	1.462457
P2	O6	1.584189
P2	O5	1.591131
P2	O3	1.628541
O3	C15	1.361758
O4	C11	1.214213
O5	C17	1.426684
O6	C18	1.422378
N8	C10	1.451070
N8	C9	1.454419
N8	C11	1.354999
C9	H20	1.088832
C9	C12	1.521718
C9	H19	1.091101
C10	H22	1.088697
C10	H21	1.095026
C10	C13	1.520943
C11	C14	1.499786
C12	H25	1.091029
C12	H23	1.090243
C12	H24	1.088566
C13	H28	1.090103
C13	H27	1.090161
C13	H26	1.087959
C14	C15	1.334037
C15	C16	1.491832
C16	H29	1.091210
C16	H31	1.089048
C16	H30	1.085480
C17	H33	1.090222
C17	H32	1.090844
C17	H34	1.086991
C18	H37	1.087102
C18	H35	1.090936
C18	H36	1.089826

Total SCF energy

	Value	Units
Total Energy	-1625.15468232	Eh
Nuclear Repulsion	1797.30804133	Eh
Electronic Energy	-3422.46272365	Eh
One Electron Energy	-5806.94348222	Eh
Two Electron Energy	2384.48075857	Eh
Potential Energy	-3245.31387146	Eh
Kinetic Energy	1620.15918913	Eh
Virial Ratio	2.00308333
Dispersion correction	-0.018402146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.30792	20.96383	-0.34410
y	0.41320	-1.59115	-1.17795
z	-11.49948	9.56929	-1.93019
μ [Debye]			5.81378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15468232	Eh
Final Single Point Energy	-1625.17308447
Nuclear Repulsion	1797.30804133	Eh
Dispersion correction	-0.018402146	Eh

Report data

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