Phosphamidon_E_CONF73_water

Title:	Phosphamidon_E_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381092
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_CONF73_water
Cl	-2.607055	-2.115581	0.599888
P	2.386843	-0.517753	-0.110991
O	0.783989	-0.383802	-0.292936
O	-1.110759	0.502258	2.170926
O	2.967593	-0.806563	-1.549668
O	2.769680	0.995719	0.146984
O	2.813277	-1.517670	0.884451
N	-2.047876	1.259032	0.253674
C	-2.253336	2.595386	0.801984
C	-2.527178	1.034945	-1.105760
C	-1.474844	0.321276	1.011033
C	-3.562995	2.729512	1.556463
C	-1.570848	1.528521	-2.174375
C	-1.280009	-1.032075	0.390467
C	-0.141174	-1.397861	-0.190882
C	0.192705	-2.715296	-0.786918
C	2.637634	-0.021493	-2.705467
C	2.546228	1.596694	1.433981
H	-1.411252	2.855212	1.441735
H	-2.232034	3.296090	-0.032335
H	-2.741990	-0.020795	-1.254886
H	-3.485598	1.549177	-1.197518
H	-3.685298	3.755191	1.904591
H	-4.414725	2.492649	0.918068
H	-3.594886	2.074355	2.426337
H	-0.631715	0.976387	-2.159705
H	-2.021616	1.394928	-3.157727
H	-1.345123	2.588788	-2.056987
H	0.939491	-3.243633	-0.193584
H	-0.684607	-3.351640	-0.855452
H	0.592751	-2.586753	-1.793211
H	1.559296	0.059607	-2.839543
H	3.062598	-0.538199	-3.560713
H	3.073566	0.973334	-2.634512
H	3.139576	1.100926	2.200125
H	1.492358	1.564668	1.708890
H	2.861118	2.632251	1.350142

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	1.725947
P2	O3	1.618699
P2	O7	1.473969
P2	O5	1.578123
P2	O6	1.582312
O3	C15	1.376465
O4	C11	1.229091
O5	C17	1.435646
O6	C18	1.437868
N8	C11	1.334670
N8	C10	1.458769
N8	C9	1.459006
C9	H19	1.088989
C9	H20	1.089738
C9	C12	1.517378
C10	H22	1.091523
C10	H21	1.087644
C10	C13	1.516615
C11	C14	1.501540
C12	H25	1.089462
C12	H23	1.090031
C12	H24	1.090457
C13	H27	1.089963
C13	H28	1.090366
C13	H26	1.089513
C14	C15	1.329929
C15	C16	1.484038
C16	H30	1.085959
C16	H31	1.090498
C16	H29	1.090355
C17	H32	1.089663
C17	H34	1.088463
C17	H33	1.085829
C18	H37	1.085616
C18	H35	1.088496
C18	H36	1.089607

Solvation input


CPCM Dielectric	-0.04799293Eh
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	-1625.17295684	Eh
Nuclear Repulsion	1845.23413501	Eh
Electronic Energy	-3470.40709185	Eh
One Electron Energy	-5903.26286127	Eh
Two Electron Energy	2432.85576942	Eh
Potential Energy	-3245.28189571	Eh
Kinetic Energy	1620.10893887	Eh
Virial Ratio	2.00312573
Dispersion correction	-0.020271653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.70387	5.48445	-1.21942
y	20.78776	-18.59479	2.19297
z	-10.49423	6.98816	-3.50607
μ [Debye]			10.95885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17295684	Eh
Final Single Point Energy	-1625.19322849
CPCM Dielectric	-0.04799293	Eh
Nuclear Repulsion	1845.23413501	Eh
Dispersion correction	-0.020271653	Eh

Report data

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