Phosphamidon_Z_CONF142_gas

Title:	Phosphamidon_Z_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381068
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_CONF142_gas
Cl	-0.416600	-2.037537	0.005412
P	2.856691	0.220096	-0.399698
O	1.360341	0.011521	-0.970496
O	-1.911795	0.686360	1.777444
O	3.185351	1.695909	-0.903614
O	2.666574	0.458252	1.167285
O	3.777880	-0.840411	-0.811185
N	-3.127307	-0.173486	0.077815
C	-4.365384	0.263657	0.703573
C	-3.228063	-0.725698	-1.260636
C	-1.966090	0.108121	0.710586
C	-4.687740	1.721474	0.410189
C	-3.778096	-2.143729	-1.291985
C	-0.696847	-0.332050	0.038512
C	0.225582	0.520155	-0.404393
C	0.081789	2.004132	-0.396435
C	4.532937	2.157394	-0.859933
C	2.525385	-0.647749	2.058909
H	-5.168388	-0.378706	0.338935
H	-4.297890	0.102730	1.778331
H	-3.869565	-0.067167	-1.854781
H	-2.250239	-0.695918	-1.738415
H	-5.648699	1.993459	0.847391
H	-3.930867	2.379727	0.833386
H	-4.749439	1.911087	-0.662435
H	-3.142303	-2.821898	-0.726540
H	-4.785978	-2.200230	-0.880135
H	-3.826812	-2.502191	-2.320245
H	0.733815	2.452324	0.354215
H	0.361346	2.411801	-1.367629
H	-0.934382	2.313024	-0.169469
H	4.559831	3.104740	-1.392065
H	5.209501	1.453570	-1.344737
H	4.860818	2.319894	0.168017
H	2.612605	-0.251184	3.067033
H	3.304178	-1.392364	1.893415
H	1.548617	-1.119231	1.950061

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	1.728676
P2	O6	1.596339
P2	O7	1.463757
P2	O3	1.615047
P2	O5	1.593729
O3	C15	1.366331
O4	C11	1.214699
O5	C17	1.425084
O6	C18	1.427643
N8	C10	1.451393
N8	C11	1.352082
N8	C9	1.454476
C9	H20	1.088833
C9	C12	1.521584
C9	H19	1.091058
C10	C13	1.521293
C10	H22	1.088715
C10	H21	1.094621
C11	C14	1.502136
C12	H25	1.091001
C12	H24	1.088692
C12	H23	1.090213
C13	H28	1.090040
C13	H26	1.088060
C13	H27	1.090247
C14	C15	1.331651
C15	C16	1.490949
C16	H29	1.090637
C16	H30	1.089754
C16	H31	1.086062
C17	H34	1.091143
C17	H32	1.086900
C17	H33	1.090019
C18	H35	1.086823
C18	H37	1.090055
C18	H36	1.090118

Total SCF energy

	Value	Units
Total Energy	-1625.15474626	Eh
Nuclear Repulsion	1812.73636600	Eh
Electronic Energy	-3437.89111227	Eh
One Electron Energy	-5837.86933817	Eh
Two Electron Energy	2399.97822591	Eh
Potential Energy	-3245.31879402	Eh
Kinetic Energy	1620.16404776	Eh
Virial Ratio	2.00308037
Dispersion correction	-0.019132603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.09273	20.17708	-0.91565
y	10.57557	-9.71469	0.86087
z	-0.18478	-0.09905	-0.28383
μ [Debye]			3.27496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15474626	Eh
Final Single Point Energy	-1625.17387887
Nuclear Repulsion	1812.736366	Eh
Dispersion correction	-0.019132603	Eh

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