Phosphamidon_Z_CONF20_gas

Title:	Phosphamidon_Z_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381056
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_CONF20_gas
Cl	-0.203681	-1.549228	1.765280
P	2.244900	-0.172392	-0.658305
O	1.467419	0.547824	0.580044
O	-2.771046	0.675282	1.899374
O	2.969214	1.009620	-1.430480
O	3.460559	-0.863742	0.095884
O	1.375260	-0.988155	-1.510478
N	-2.897563	-0.485900	-0.038684
C	-4.348464	-0.369839	-0.048271
C	-2.265219	-1.200649	-1.135486
C	-2.231259	0.073328	0.994590
C	-4.859036	0.996584	-0.481648
C	-2.346201	-0.470920	-2.466807
C	-0.738926	-0.105084	0.988968
C	0.116499	0.773723	0.483593
C	-0.270587	2.034678	-0.208373
C	3.844643	1.935913	-0.801070
C	3.265946	-2.032959	0.888643
H	-4.728755	-1.141331	-0.720290
H	-4.728592	-0.602610	0.947469
H	-1.219684	-1.386289	-0.903994
H	-2.740440	-2.182016	-1.221508
H	-4.532991	1.771825	0.208775
H	-4.515841	1.256445	-1.482653
H	-5.949524	0.999982	-0.492126
H	-1.889772	0.516550	-2.400192
H	-1.804834	-1.033863	-3.226284
H	-3.373162	-0.348426	-2.812432
H	0.231640	2.887478	0.250944
H	0.022963	2.004269	-1.260272
H	-1.341316	2.216704	-0.160613
H	4.086231	2.692984	-1.542947
H	4.765137	1.452039	-0.475018
H	3.372617	2.420761	0.055051
H	2.586013	-2.735122	0.406308
H	2.873359	-1.769891	1.870082
H	4.239968	-2.502060	1.002679

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	1.724732
P2	O3	1.629937
P2	O7	1.465586
P2	O6	1.588897
P2	O5	1.586832
O3	C15	1.373069
O4	C11	1.213405
O5	C17	1.421461
O6	C18	1.425977
N8	C9	1.455567
N8	C10	1.453857
N8	C11	1.350686
C9	H20	1.090953
C9	H19	1.091527
C9	C12	1.521713
C10	H21	1.086828
C10	C13	1.520355
C10	H22	1.093762
C11	C14	1.502970
C12	H24	1.089643
C12	H25	1.090544
C12	H23	1.088112
C13	H28	1.090463
C13	H27	1.089398
C13	H26	1.089891
C14	C15	1.326445
C15	C16	1.489517
C16	H29	1.091087
C16	H30	1.092514
C16	H31	1.087141
C17	H33	1.089841
C17	H32	1.087154
C17	H34	1.091251
C18	H37	1.087097
C18	H36	1.089290
C18	H35	1.089949

Total SCF energy

	Value	Units
Total Energy	-1625.15594298	Eh
Nuclear Repulsion	1847.87887676	Eh
Electronic Energy	-3473.03481974	Eh
One Electron Energy	-5908.22124853	Eh
Two Electron Energy	2435.18642879	Eh
Potential Energy	-3245.32103789	Eh
Kinetic Energy	1620.16509492	Eh
Virial Ratio	2.00308046
Dispersion correction	-0.020831498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.02135	15.81678	0.79543
y	8.39799	-8.13619	0.26180
z	-13.12483	12.55955	-0.56528
μ [Debye]			2.56808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15594298	Eh
Final Single Point Energy	-1625.17677448
Nuclear Repulsion	1847.87887676	Eh
Dispersion correction	-0.020831498	Eh

Report data

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