Phosphamidon_Z_CONF180_water

Title:	Phosphamidon_Z_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395855
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_CONF180_water
Cl	-0.536430	-1.579680	1.486390
P	2.678458	0.655332	0.281392
O	1.348844	-0.152818	-0.170542
O	-2.499267	1.261455	1.401242
O	3.714327	-0.531807	0.416572
O	3.178185	1.446107	-0.992847
O	2.463912	1.529463	1.448851
N	-3.193360	-0.281519	-0.103188
C	-4.574856	0.179730	-0.020130
C	-2.906320	-1.292090	-1.114461
C	-2.262021	0.336157	0.629263
C	-4.846182	1.386038	-0.902673
C	-3.311112	-2.695257	-0.702850
C	-0.857858	-0.178786	0.525588
C	0.102181	0.419483	-0.170056
C	-0.096486	1.622899	-1.023466
C	3.721479	-1.364361	1.588288
C	3.452117	0.813962	-2.253143
H	-5.214620	-0.650804	-0.317583
H	-4.820418	0.398703	1.018341
H	-3.435993	-1.003671	-2.024963
H	-1.847932	-1.264829	-1.365337
H	-5.897998	1.664511	-0.834915
H	-4.251786	2.248100	-0.601179
H	-4.626920	1.168814	-1.948774
H	-2.744990	-3.037369	0.162549
H	-4.372867	-2.760216	-0.463216
H	-3.117098	-3.383886	-1.525219
H	-1.147668	1.886094	-1.113699
H	0.422601	2.491627	-0.613729
H	0.289729	1.442036	-2.027741
H	3.916659	-0.774220	2.482519
H	4.522801	-2.084870	1.451978
H	2.776057	-1.895271	1.697444
H	2.609149	0.211601	-2.590640
H	4.343967	0.192299	-2.188010
H	3.625538	1.612529	-2.968905

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	1.728861
P2	O6	1.580739
P2	O7	1.474142
P2	O5	1.581328
P2	O3	1.620254
O3	C15	1.371750
O4	C11	1.228175
O5	C17	1.437399
O6	C18	1.436312
N8	C9	1.458828
N8	C10	1.458190
N8	C11	1.336189
C9	H20	1.089345
C9	C12	1.519105
C9	H19	1.089754
C10	C13	1.517286
C10	H22	1.088057
C10	H21	1.092132
C11	C14	1.499196
C12	H24	1.089659
C12	H25	1.090683
C12	H23	1.090163
C13	H27	1.090398
C13	H26	1.089243
C13	H28	1.090019
C14	C15	1.327976
C15	C16	1.488619
C16	H31	1.091074
C16	H30	1.091799
C16	H29	1.087381
C17	H33	1.086200
C17	H32	1.089041
C17	H34	1.089772
C18	H37	1.086324
C18	H35	1.089650
C18	H36	1.089084

Solvation input


CPCM Dielectric	-0.05204551Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17382327	Eh
Nuclear Repulsion	1804.12243773	Eh
Electronic Energy	-3429.29626100	Eh
One Electron Energy	-5821.32993420	Eh
Two Electron Energy	2392.03367320	Eh
Potential Energy	-3245.28069860	Eh
Kinetic Energy	1620.10687533	Eh
Virial Ratio	2.00312754
Dispersion correction	-0.019111973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.96587	18.63603	-0.32984
y	-1.96141	-0.46886	-2.43027
z	-17.14203	13.41795	-3.72408
μ [Debye]			11.33419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17382327	Eh
Final Single Point Energy	-1625.19293524
CPCM Dielectric	-0.05204551	Eh
Nuclear Repulsion	1804.12243773	Eh
Dispersion correction	-0.019111973	Eh

Report data

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