Phosphamidon_Z_CONF85_octanol

Title:	Phosphamidon_Z_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395903
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_octanol
Cl	-0.853292	0.724605	-2.110543
P	2.516074	0.099724	-0.468067
O	1.389306	1.245309	-0.348876
O	-2.909254	1.803963	0.395213
O	3.151819	-0.084251	0.979462
O	1.624031	-1.200350	-0.605848
O	3.471551	0.433630	-1.536667
N	-2.740638	-0.452557	0.470857
C	-4.079354	-0.597652	1.028526
C	-2.001780	-1.679259	0.197841
C	-2.278085	0.773867	0.200728
C	-5.157875	-0.640899	-0.039297
C	-1.240818	-2.204168	1.400882
C	-0.899236	0.851057	-0.387463
C	0.198524	1.091948	0.320343
C	0.246269	1.283808	1.794400
C	4.183368	0.802566	1.431168
C	2.215469	-2.502413	-0.713089
H	-4.092008	-1.518901	1.612143
H	-4.268848	0.214681	1.729344
H	-2.725379	-2.422812	-0.141142
H	-1.321899	-1.530277	-0.638200
H	-6.134280	-0.792617	0.422645
H	-5.198718	0.289661	-0.605385
H	-4.992095	-1.459930	-0.740828
H	-0.481115	-1.497136	1.733382
H	-1.906199	-2.405219	2.241770
H	-0.740289	-3.138940	1.145082
H	0.717601	2.240481	2.027934
H	-0.745329	1.286458	2.240550
H	0.829792	0.501062	2.281117
H	3.837089	1.836507	1.455802
H	5.068330	0.731116	0.799520
H	4.440547	0.493862	2.441054
H	1.439231	-3.170844	-1.075895
H	2.563809	-2.847635	0.259738
H	3.044232	-2.507751	-1.421632

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	1.728325
P2	O6	1.582693
P2	O5	1.591653
P2	O7	1.471848
P2	O3	1.611266
O3	C15	1.374531
O4	C11	1.223641
O5	C17	1.433379
O6	C18	1.434109
N8	C9	1.457466
N8	C11	1.338298
N8	C10	1.457823
C9	H20	1.089467
C9	H19	1.090628
C9	C12	1.518329
C10	C13	1.517201
C10	H21	1.091502
C10	H22	1.087841
C11	C14	1.501050
C12	H25	1.091073
C12	H23	1.090768
C12	H24	1.089984
C13	H28	1.090762
C13	H27	1.090984
C13	H26	1.089770
C14	C15	1.328192
C15	C16	1.487257
C16	H29	1.091749
C16	H31	1.090910
C16	H30	1.087347
C17	H34	1.086880
C17	H32	1.090665
C17	H33	1.089606
C18	H37	1.090371
C18	H35	1.086726
C18	H36	1.089455

Solvation input


CPCM Dielectric	-0.03973947Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17914081	Eh
Nuclear Repulsion	1849.20845151	Eh
Electronic Energy	-3474.38759233	Eh
One Electron Energy	-5911.02631993	Eh
Two Electron Energy	2436.63872761	Eh
Potential Energy	-3245.29183439	Eh
Kinetic Energy	1620.11269358	Eh
Virial Ratio	2.00312722
Dispersion correction	-0.020794465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.04104	11.29057	0.24953
y	-16.17248	13.12421	-3.04827
z	19.17092	-16.62649	2.54443
μ [Debye]			10.11250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17914081	Eh
Final Single Point Energy	-1625.19993528
CPCM Dielectric	-0.03973947	Eh
Nuclear Repulsion	1849.20845151	Eh
Dispersion correction	-0.020794465	Eh

Report data

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