Phosphamidon_E_CONF77_gas

Title:	Phosphamidon_E_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381162
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_E_CONF77_gas
Cl	-2.462103	-1.096116	-1.819559
P	2.433847	-0.803713	0.204314
O	0.816685	-0.583390	0.258740
O	-0.789296	1.821055	-1.206184
O	2.882729	-0.290813	-1.219709
O	2.880688	0.366522	1.184705
O	2.883144	-2.160877	0.521531
N	-2.067922	1.265088	0.569889
C	-2.310000	2.663579	0.888150
C	-2.669475	0.271038	1.438366
C	-1.308989	0.973814	-0.506452
C	-3.488947	3.239957	0.119305
C	-1.853879	0.008656	2.695389
C	-1.163324	-0.481618	-0.857784
C	-0.093245	-1.212901	-0.553760
C	0.171043	-2.620677	-0.959152
C	2.572689	1.005356	-1.740516
C	2.830838	0.189892	2.595335
H	-2.489586	2.733986	1.962633
H	-1.408444	3.238405	0.681295
H	-3.670456	0.620183	1.704649
H	-2.817192	-0.658306	0.891818
H	-4.404730	2.679605	0.312540
H	-3.664972	4.275529	0.411421
H	-3.297450	3.221923	-0.952271
H	-0.868320	-0.380702	2.443534
H	-1.718612	0.916563	3.284763
H	-2.355898	-0.723216	3.328640
H	0.421753	-3.233496	-0.094313
H	-0.695639	-3.048446	-1.453917
H	1.013773	-2.682187	-1.649917
H	3.057855	1.785150	-1.154166
H	1.499414	1.188437	-1.767949
H	2.964788	1.027547	-2.753723
H	3.388992	1.011274	3.037837
H	3.284078	-0.754619	2.896480
H	1.802096	0.228137	2.957986

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	1.729001
P2	O5	1.578735
P2	O7	1.464373
P2	O3	1.633009
P2	O6	1.590686
O3	C15	1.372739
O4	C11	1.215534
O5	C17	1.430880
O6	C18	1.422519
N8	C11	1.348825
N8	C9	1.454534
N8	C10	1.450605
C9	H20	1.089044
C9	H19	1.091660
C9	C12	1.520937
C10	H21	1.093056
C10	H22	1.088217
C10	C13	1.521232
C11	C14	1.504305
C12	H25	1.088702
C12	H24	1.090287
C12	H23	1.090868
C13	H27	1.090850
C13	H28	1.090260
C13	H26	1.089200
C14	C15	1.331268
C15	C16	1.488632
C16	H29	1.089197
C16	H31	1.091391
C16	H30	1.085779
C17	H34	1.086657
C17	H33	1.089124
C17	H32	1.089620
C18	H35	1.087204
C18	H37	1.091462
C18	H36	1.090053

Total SCF energy

	Value	Units
Total Energy	-1625.15671228	Eh
Nuclear Repulsion	1842.84161570	Eh
Electronic Energy	-3467.99832799	Eh
One Electron Energy	-5897.98666105	Eh
Two Electron Energy	2429.98833306	Eh
Potential Energy	-3245.30554312	Eh
Kinetic Energy	1620.14883084	Eh
Virial Ratio	2.00309100
Dispersion correction	-0.019854707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09742	7.20589	-0.89153
y	12.89927	-12.19830	0.70098
z	15.78147	-14.50202	1.27945
μ [Debye]			4.34580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15671228	Eh
Final Single Point Energy	-1625.17656699
Nuclear Repulsion	1842.8416157	Eh
Dispersion correction	-0.019854707	Eh

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