Phosphamidon_E_CONF100_water

Title:	Phosphamidon_E_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381117
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_CONF100_water
Cl	-2.278060	-2.411596	1.163281
P	2.148414	-0.132577	-0.770162
O	0.568263	-0.277919	-0.452666
O	-1.017955	0.510040	2.265616
O	2.314859	1.433645	-0.634943
O	2.917885	-0.709385	0.481614
O	2.574034	-0.754275	-2.037270
N	-2.269191	1.003136	0.447483
C	-2.434522	2.388137	0.882575
C	-2.886045	0.618672	-0.816139
C	-1.493658	0.196100	1.176152
C	-1.210114	3.254954	0.634357
C	-2.259444	1.264374	-2.038265
C	-1.201821	-1.172293	0.632934
C	-0.125334	-1.415869	-0.110367
C	0.354250	-2.724141	-0.618667
C	1.849681	2.332427	-1.653965
C	2.733022	-0.211963	1.818505
H	-3.291014	2.792890	0.344104
H	-2.700698	2.403374	1.940088
H	-2.856199	-0.464112	-0.915941
H	-3.942628	0.888577	-0.759355
H	-0.964804	3.309352	-0.425996
H	-1.408414	4.269385	0.981530
H	-0.332609	2.889843	1.167104
H	-1.201423	1.020852	-2.124643
H	-2.761181	0.896600	-2.933132
H	-2.364042	2.349418	-2.027765
H	0.460391	-2.702475	-1.703432
H	1.324515	-2.983031	-0.190805
H	-0.337333	-3.521087	-0.361668
H	2.114936	3.334195	-1.328556
H	0.768156	2.269541	-1.771489
H	2.333689	2.123475	-2.607178
H	1.680120	-0.072437	2.059636
H	3.266491	0.727885	1.949147
H	3.151280	-0.959013	2.487036

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	1.724944
P2	O5	1.580835
P2	O3	1.618272
P2	O7	1.474186
P2	O6	1.578523
O3	C15	1.375927
O4	C11	1.229546
O5	C17	1.436177
O6	C18	1.438360
N8	C11	1.335559
N8	C10	1.457759
N8	C9	1.461118
C9	C12	1.520578
C9	H20	1.090603
C9	H19	1.089658
C10	H21	1.087783
C10	H22	1.091989
C10	C13	1.517614
C11	C14	1.500918
C12	H24	1.090377
C12	H23	1.089718
C12	H25	1.089560
C13	H26	1.089115
C13	H28	1.090125
C13	H27	1.089855
C14	C15	1.330658
C15	C16	1.483221
C16	H31	1.086029
C16	H30	1.091560
C16	H29	1.090161
C17	H32	1.086182
C17	H33	1.089708
C17	H34	1.089284
C18	H37	1.086258
C18	H35	1.089135
C18	H36	1.088564

Solvation input


CPCM Dielectric	-0.04314936Eh
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	-1625.17141105	Eh
Nuclear Repulsion	1871.96726899	Eh
Electronic Energy	-3497.13868004	Eh
One Electron Energy	-5956.47387676	Eh
Two Electron Energy	2459.33519672	Eh
Potential Energy	-3245.26559969	Eh
Kinetic Energy	1620.09418864	Eh
Virial Ratio	2.00313391
Dispersion correction	-0.021979357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57551	3.12451	-1.45100
y	20.74613	-19.15954	1.58659
z	-7.24770	6.39464	-0.85306
μ [Debye]			5.87942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17141105	Eh
Final Single Point Energy	-1625.19339041
CPCM Dielectric	-0.04314936	Eh
Nuclear Repulsion	1871.96726899	Eh
Dispersion correction	-0.021979357	Eh

Report data

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