Phosphamidon_Z_CONF179_gas

Title:	Phosphamidon_Z_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395992
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_CONF179_gas
Cl	-0.455011	-1.946712	0.378197
P	2.820912	0.748793	0.298049
O	1.405309	0.125781	-0.214929
O	-2.455445	0.847041	1.552711
O	3.699911	-0.576959	0.343344
O	3.407057	1.496182	-0.971411
O	2.736501	1.573827	1.502661
N	-3.196715	-0.333112	-0.224224
C	-4.571193	0.029619	0.083265
C	-2.963621	-0.962978	-1.510509
C	-2.224480	0.140605	0.592540
C	-4.957601	1.403253	-0.446021
C	-3.405507	-2.417197	-1.565945
C	-0.811329	-0.253831	0.278645
C	0.163281	0.625220	0.042142
C	-0.019233	2.103260	-0.041090
C	3.498043	-1.515372	1.399360
C	3.614293	0.858761	-2.225473
H	-5.221245	-0.733470	-0.347411
H	-4.714161	-0.009388	1.161959
H	-3.494706	-0.387341	-2.275678
H	-1.907879	-0.886052	-1.764565
H	-4.370930	2.184024	0.034919
H	-4.811240	1.476232	-1.524844
H	-6.010172	1.603796	-0.244647
H	-3.204876	-2.829655	-2.554798
H	-2.870569	-3.016329	-0.832280
H	-4.473986	-2.527805	-1.380111
H	0.461048	2.492238	-0.940556
H	-1.067411	2.384076	-0.062620
H	0.437324	2.592757	0.819478
H	2.528498	-2.005733	1.305852
H	3.565855	-1.033061	2.374534
H	4.285172	-2.260032	1.314155
H	2.703034	0.385553	-2.594673
H	4.404884	0.111116	-2.163879
H	3.915254	1.634928	-2.924939

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	1.732836
P2	O7	1.462497
P2	O6	1.585460
P2	O5	1.591323
P2	O3	1.629485
O3	C15	1.363143
O4	C11	1.214218
O5	C17	1.427074
O6	C18	1.421944
N8	C10	1.451066
N8	C9	1.454412
N8	C11	1.355268
C9	H20	1.088826
C9	C12	1.521948
C9	H19	1.091034
C10	H22	1.088602
C10	H21	1.094940
C10	C13	1.520884
C11	C14	1.500368
C12	H23	1.088618
C12	H24	1.091149
C12	H25	1.090264
C13	H26	1.090048
C13	H28	1.090145
C13	H27	1.087834
C14	C15	1.333615
C15	C16	1.491590
C16	H31	1.090243
C16	H29	1.091335
C16	H30	1.085356
C17	H33	1.090040
C17	H32	1.090511
C17	H34	1.086899
C18	H37	1.087320
C18	H35	1.091159
C18	H36	1.089863

Total SCF energy

	Value	Units
Total Energy	-1625.15478849	Eh
Nuclear Repulsion	1797.49990501	Eh
Electronic Energy	-3422.65469351	Eh
One Electron Energy	-5807.35300319	Eh
Two Electron Energy	2384.69830968	Eh
Potential Energy	-3245.30983388	Eh
Kinetic Energy	1620.15504538	Eh
Virial Ratio	2.00308597
Dispersion correction	-0.018407489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77670	20.49891	-0.27778
y	0.99701	-2.05543	-1.05842
z	-12.63884	10.52066	-2.11818
μ [Debye]			6.05999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15478849	Eh
Final Single Point Energy	-1625.17319598
Nuclear Repulsion	1797.49990501	Eh
Dispersion correction	-0.018407489	Eh

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