Phosphamidon_E_CONF62_gas

Title:	Phosphamidon_E_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381167
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_CONF62_gas
Cl	-2.024571	-1.972426	1.425378
P	2.201675	0.315909	-0.526672
O	0.702962	-0.229803	-0.775582
O	-0.900256	1.229224	1.637346
O	2.592057	-0.129446	0.951469
O	3.026860	-0.732315	-1.401335
O	2.348280	1.736918	-0.853364
N	-2.223695	1.101476	-0.190885
C	-2.469774	2.535885	-0.168684
C	-2.820335	0.347474	-1.276541
C	-1.378442	0.587429	0.722075
C	-1.412716	3.305520	-0.947246
C	-4.274347	-0.015495	-1.016796
C	-1.012992	-0.865197	0.577228
C	0.080474	-1.240483	-0.079673
C	0.637020	-2.611294	-0.218713
C	2.435930	0.761023	2.063207
C	4.439691	-0.598713	-1.502803
H	-3.460546	2.712486	-0.592354
H	-2.504263	2.874995	0.865165
H	-2.735901	0.942376	-2.189603
H	-2.241207	-0.556330	-1.456006
H	-0.418784	3.141533	-0.533319
H	-1.389512	3.004751	-1.995528
H	-1.622286	4.374903	-0.915356
H	-4.363733	-0.654456	-0.139357
H	-4.891231	0.868984	-0.854766
H	-4.688140	-0.552394	-1.870640
H	1.590133	-2.700420	0.304736
H	-0.040629	-3.353387	0.193907
H	0.814781	-2.846192	-1.268219
H	2.838589	1.747275	1.834383
H	2.995079	0.325574	2.887582
H	1.387463	0.854504	2.338288
H	4.775647	-1.327352	-2.236618
H	4.925900	-0.809436	-0.548778
H	4.723418	0.399577	-1.837809

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	1.722964
P2	O3	1.614280
P2	O5	1.592369
P2	O7	1.465431
P2	O6	1.595224
O3	C15	1.375956
O4	C11	1.215847
O5	C17	1.432924
O6	C18	1.422757
N8	C9	1.455533
N8	C11	1.346177
N8	C10	1.450223
C9	H20	1.088590
C9	C12	1.521798
C9	H19	1.091931
C10	H21	1.093032
C10	H22	1.088328
C10	C13	1.520975
C11	C14	1.504878
C12	H23	1.089095
C12	H24	1.090823
C12	H25	1.090191
C13	H27	1.090460
C13	H28	1.090199
C13	H26	1.089110
C14	C15	1.329672
C15	C16	1.486001
C16	H29	1.091039
C16	H30	1.086354
C16	H31	1.090064
C17	H32	1.089581
C17	H33	1.087133
C17	H34	1.087976
C18	H36	1.091314
C18	H35	1.087320
C18	H37	1.090556

Total SCF energy

	Value	Units
Total Energy	-1625.15644580	Eh
Nuclear Repulsion	1853.99131148	Eh
Electronic Energy	-3479.14775728	Eh
One Electron Energy	-5920.77502439	Eh
Two Electron Energy	2441.62726710	Eh
Potential Energy	-3245.31944868	Eh
Kinetic Energy	1620.16300288	Eh
Virial Ratio	2.00308206
Dispersion correction	-0.020329554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01602	4.09973	0.08370
y	9.26291	-10.24721	-0.98430
z	-8.66625	8.05946	-0.60679
μ [Debye]			2.94679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1564458	Eh
Final Single Point Energy	-1625.17677536
Nuclear Repulsion	1853.99131148	Eh
Dispersion correction	-0.020329554	Eh

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