Phosphamidon_Z_CONF170_gas

Title:	Phosphamidon_Z_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395994
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_CONF170_gas
Cl	-0.638030	-1.815399	-0.381293
P	2.817331	0.530758	-0.137604
O	1.393135	0.029264	0.435503
O	-2.370261	1.157078	-1.392886
O	3.361152	1.347750	1.115679
O	3.669049	-0.809821	-0.052133
O	2.785787	1.216725	-1.434414
N	-3.211043	0.056719	0.389580
C	-4.555846	0.506305	0.057676
C	-3.037021	-0.688778	1.621528
C	-2.205553	0.427759	-0.436462
C	-5.201599	-0.273278	-1.077324
C	-3.662769	-2.074297	1.591616
C	-0.837835	-0.113301	-0.133984
C	0.199821	0.649875	0.200295
C	0.141344	2.123452	0.419141
C	4.572920	2.087545	1.005361
C	3.520185	-1.792256	-1.075388
H	-5.157816	0.416104	0.963738
H	-4.525454	1.566901	-0.196708
H	-1.975254	-0.766647	1.847219
H	-3.474107	-0.104506	2.437809
H	-5.272750	-1.335690	-0.845662
H	-6.210606	0.099178	-1.257159
H	-4.636608	-0.160032	-2.000307
H	-4.743375	-2.029507	1.452869
H	-3.239809	-2.675973	0.788957
H	-3.476726	-2.587612	2.535246
H	0.571555	2.377401	1.388749
H	0.709732	2.645212	-0.352417
H	-0.876169	2.500070	0.381429
H	5.433993	1.422738	0.922867
H	4.669020	2.673558	1.916053
H	4.555835	2.760133	0.147192
H	3.736643	-1.376375	-2.059535
H	2.511747	-2.208646	-1.075437
H	4.230642	-2.584858	-0.855100

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	1.731537
P2	O7	1.467400
P2	O6	1.590560
P2	O3	1.615018
P2	O5	1.591834
O3	C15	1.365459
O4	C11	1.213994
O5	C17	1.424025
O6	C18	1.426320
N8	C9	1.456291
N8	C11	1.353154
N8	C10	1.450429
C9	H19	1.091537
C9	H20	1.091100
C9	C12	1.520846
C10	H22	1.094866
C10	H21	1.088278
C10	C13	1.520565
C11	C14	1.501630
C12	H25	1.088089
C12	H23	1.089701
C12	H24	1.090486
C13	H26	1.090397
C13	H28	1.090203
C13	H27	1.088655
C14	C15	1.330755
C15	C16	1.490886
C16	H30	1.091146
C16	H29	1.090739
C16	H31	1.085632
C17	H33	1.087201
C17	H34	1.090468
C17	H32	1.090972
C18	H35	1.090118
C18	H36	1.091021
C18	H37	1.086965

Total SCF energy

	Value	Units
Total Energy	-1625.15546742	Eh
Nuclear Repulsion	1790.60788468	Eh
Electronic Energy	-3415.76335210	Eh
One Electron Energy	-5793.84349221	Eh
Two Electron Energy	2378.08014011	Eh
Potential Energy	-3245.32470108	Eh
Kinetic Energy	1620.16923366	Eh
Virial Ratio	2.00307760
Dispersion correction	-0.018287984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.22343	18.34282	0.11938
y	2.03354	-2.42734	-0.39380
z	6.44498	-4.83148	1.61350
μ [Debye]			4.23246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15546742	Eh
Final Single Point Energy	-1625.1737554
Nuclear Repulsion	1790.60788468	Eh
Dispersion correction	-0.018287984	Eh

Report data

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