Phosphamidon_E_CONF106_water

Title:	Phosphamidon_E_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381113
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_CONF106_water
Cl	-2.678685	-2.396869	0.530582
P	1.791910	0.242082	0.779633
O	0.846667	-0.786911	-0.021401
O	-1.360103	-0.830492	-2.216452
O	3.147059	-0.585244	0.769130
O	1.948732	1.447202	-0.235270
O	1.292078	0.695396	2.092549
N	-2.125235	0.716044	-0.753645
C	-2.400155	1.663610	-1.830290
C	-2.445799	1.140207	0.604479
C	-1.604533	-0.471970	-1.067100
C	-1.162616	2.374499	-2.352521
C	-1.734682	2.409213	1.034510
C	-1.331633	-1.429636	0.057184
C	-0.111925	-1.598949	0.556324
C	0.351149	-2.570527	1.574985
C	4.335521	-0.034275	1.358157
C	2.369108	1.266129	-1.598102
H	-2.908391	1.144368	-2.643665
H	-3.111815	2.391741	-1.442175
H	-3.526403	1.286828	0.671189
H	-2.195379	0.340568	1.296855
H	-0.635449	2.903623	-1.559145
H	-0.464131	1.683637	-2.822454
H	-1.456392	3.107458	-3.104614
H	-0.652658	2.307846	0.980465
H	-2.029408	3.271957	0.437565
H	-1.999280	2.626066	2.069507
H	1.205067	-3.134523	1.197413
H	0.665576	-2.062924	2.488815
H	-0.432002	-3.275349	1.840092
H	4.680129	0.836523	0.800819
H	5.093708	-0.810968	1.311244
H	4.168216	0.239674	2.399258
H	3.348195	0.790809	-1.649934
H	2.430207	2.257690	-2.036883
H	1.644145	0.673517	-2.154821

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	1.724585
P2	O6	1.583330
P2	O7	1.476169
P2	O5	1.587768
P2	O3	1.610580
O3	C15	1.382776
O4	C11	1.228533
O5	C17	1.436301
O6	C18	1.437642
N8	C9	1.460352
N8	C11	1.334452
N8	C10	1.458484
C9	C12	1.519734
C9	H20	1.089618
C9	H19	1.090640
C10	H22	1.086976
C10	H21	1.092544
C10	C13	1.516902
C11	C14	1.501870
C12	H24	1.089040
C12	H23	1.089643
C12	H25	1.090494
C13	H27	1.089740
C13	H26	1.088105
C13	H28	1.090072
C14	C15	1.328719
C15	C16	1.481915
C16	H30	1.091609
C16	H31	1.086454
C16	H29	1.090792
C17	H34	1.089463
C17	H33	1.086416
C17	H32	1.089802
C18	H36	1.086027
C18	H37	1.089356
C18	H35	1.089599

Solvation input


CPCM Dielectric	-0.04382306Eh
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	-1625.17234509	Eh
Nuclear Repulsion	1871.31662633	Eh
Electronic Energy	-3496.48897143	Eh
One Electron Energy	-5956.04300582	Eh
Two Electron Energy	2459.55403439	Eh
Potential Energy	-3245.27177311	Eh
Kinetic Energy	1620.09942801	Eh
Virial Ratio	2.00313124
Dispersion correction	-0.021659817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.50719	-5.06795	1.43925
y	19.53454	-18.39039	1.14415
z	-4.08291	4.42093	0.33802
μ [Debye]			4.75171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17234509	Eh
Final Single Point Energy	-1625.19400491
CPCM Dielectric	-0.04382306	Eh
Nuclear Repulsion	1871.31662633	Eh
Dispersion correction	-0.021659817	Eh

Report data

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