Phosphamidon_Z_CONF14_gas

Title:	Phosphamidon_Z_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381070
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_CONF14_gas
Cl	-0.364181	-1.439310	1.679227
P	2.286616	-0.087898	-0.697784
O	1.508271	0.527449	0.594296
O	-2.744894	1.018313	1.759362
O	3.161939	1.106689	-1.265788
O	3.390410	-0.988173	0.006821
O	1.391716	-0.686627	-1.691436
N	-2.895788	-0.154370	-0.173225
C	-4.332203	0.057417	-0.248406
C	-2.285931	-0.948199	-1.229285
C	-2.227024	0.361554	0.880339
C	-5.121187	-0.982011	0.532391
C	-2.007771	-0.155258	-2.494955
C	-0.754874	0.061911	0.919624
C	0.186977	0.878601	0.466611
C	-0.064304	2.198169	-0.177063
C	4.135542	1.794847	-0.490474
C	3.038737	-2.203035	0.666411
H	-4.565288	1.056312	0.118127
H	-4.615330	0.032977	-1.302375
H	-1.357894	-1.394716	-0.880550
H	-2.958860	-1.782144	-1.445495
H	-4.913288	-1.992086	0.177044
H	-4.879002	-0.934786	1.592729
H	-6.191742	-0.806061	0.423920
H	-1.266853	0.620380	-2.312209
H	-1.603320	-0.811738	-3.264421
H	-2.909098	0.313931	-2.891415
H	0.277311	2.197917	-1.214394
H	-1.117340	2.466230	-0.166161
H	0.483292	2.980999	0.350258
H	4.975099	1.145738	-0.242388
H	3.709545	2.195704	0.430791
H	4.494531	2.620731	-1.099388
H	2.286270	-2.760703	0.108288
H	2.663325	-1.999583	1.668381
H	3.944704	-2.800256	0.733788

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	1.727224
P2	O3	1.629093
P2	O6	1.589127
P2	O7	1.465151
P2	O5	1.586145
O3	C15	1.373109
O4	C11	1.213344
O5	C17	1.422173
O6	C18	1.426402
N8	C9	1.453889
N8	C11	1.350341
N8	C10	1.455113
C9	H20	1.091608
C9	H19	1.089250
C9	C12	1.520707
C10	H21	1.087311
C10	C13	1.519226
C10	H22	1.093181
C11	C14	1.502849
C12	H23	1.090754
C12	H25	1.090327
C12	H24	1.088669
C13	H27	1.089323
C13	H28	1.090738
C13	H26	1.088104
C14	C15	1.326381
C15	C16	1.489536
C16	H31	1.091216
C16	H29	1.092134
C16	H30	1.086674
C17	H32	1.089837
C17	H34	1.087076
C17	H33	1.091279
C18	H37	1.087193
C18	H36	1.089161
C18	H35	1.090276

Total SCF energy

	Value	Units
Total Energy	-1625.15650363	Eh
Nuclear Repulsion	1846.37393740	Eh
Electronic Energy	-3471.53044102	Eh
One Electron Energy	-5905.23205775	Eh
Two Electron Energy	2433.70161673	Eh
Potential Energy	-3245.32839953	Eh
Kinetic Energy	1620.17189590	Eh
Virial Ratio	2.00307659
Dispersion correction	-0.020639258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.05867	14.90017	0.84150
y	3.77027	-3.78897	-0.01870
z	-10.41909	9.99760	-0.42149
μ [Debye]			2.39271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15650363	Eh
Final Single Point Energy	-1625.17714289
Nuclear Repulsion	1846.3739374	Eh
Dispersion correction	-0.020639258	Eh

Report data

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