Phosphamidon_Z_CONF85_water

Title:	Phosphamidon_Z_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395835
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_CONF85_water
Cl	-0.868787	0.748083	-2.135504
P	2.512643	0.075410	-0.487076
O	1.398552	1.235387	-0.396484
O	-2.909608	1.822292	0.371626
O	3.099474	-0.131579	0.975421
O	1.615063	-1.212084	-0.677455
O	3.504139	0.414645	-1.524468
N	-2.711814	-0.432252	0.480666
C	-4.043855	-0.590375	1.053752
C	-1.970823	-1.657394	0.194785
C	-2.267031	0.792160	0.188551
C	-5.133378	-0.655722	-0.000725
C	-1.186655	-2.184399	1.380772
C	-0.895726	0.873304	-0.412574
C	0.209023	1.100809	0.287834
C	0.269555	1.294493	1.760880
C	4.069109	0.789242	1.499241
C	2.188721	-2.527697	-0.742027
H	-4.035741	-1.507401	1.643132
H	-4.234824	0.222480	1.753084
H	-2.699017	-2.401051	-0.132232
H	-1.308304	-1.505209	-0.654057
H	-6.100470	-0.819706	0.475027
H	-5.194725	0.270463	-0.571750
H	-4.961511	-1.476742	-0.697819
H	-0.432988	-1.471051	1.712343
H	-1.838689	-2.406217	2.226273
H	-0.677286	-3.107236	1.102280
H	0.781258	2.230982	1.988939
H	-0.721153	1.338567	2.206228
H	0.818849	0.489222	2.249567
H	3.671979	1.804256	1.531833
H	4.983092	0.772524	0.906848
H	4.292458	0.464629	2.511789
H	1.404647	-3.191456	-1.094231
H	2.520923	-2.850183	0.243314
H	3.023801	-2.560465	-1.441255

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	1.727685
P2	O6	1.580992
P2	O5	1.589375
P2	O7	1.474560
P2	O3	1.610886
O3	C15	1.378906
O4	C11	1.227841
O5	C17	1.436137
O6	C18	1.436694
N8	C9	1.458686
N8	C11	1.335046
N8	C10	1.460058
C9	H20	1.089159
C9	H19	1.090124
C9	C12	1.517647
C10	C13	1.516318
C10	H21	1.090978
C10	H22	1.087485
C11	C14	1.499471
C12	H25	1.090666
C12	H23	1.090182
C12	H24	1.089794
C13	H28	1.090249
C13	H27	1.090515
C13	H26	1.089412
C14	C15	1.327705
C15	C16	1.486957
C16	H29	1.091266
C16	H31	1.090413
C16	H30	1.087097
C17	H34	1.086514
C17	H32	1.090426
C17	H33	1.089300
C18	H37	1.089657
C18	H35	1.086000
C18	H36	1.088693

Solvation input


CPCM Dielectric	-0.05072483Eh
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	-1625.17354009	Eh
Nuclear Repulsion	1852.03539953	Eh
Electronic Energy	-3477.20893961	Eh
One Electron Energy	-5916.66690833	Eh
Two Electron Energy	2439.45796872	Eh
Potential Energy	-3245.28388151	Eh
Kinetic Energy	1620.11034143	Eh
Virial Ratio	2.00312522
Dispersion correction	-0.021013295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05784	11.25017	0.19233
y	-16.18359	12.92164	-3.26195
z	19.58705	-16.81838	2.76867
μ [Debye]			10.88615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17354009	Eh
Final Single Point Energy	-1625.19455338
CPCM Dielectric	-0.05072483	Eh
Nuclear Repulsion	1852.03539953	Eh
Dispersion correction	-0.021013295	Eh

Report data

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