Phosphamidon_Z_CONF172_octanol

Title:	Phosphamidon_Z_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395931
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_CONF172_octanol
Cl	-0.526523	-1.367502	1.049375
P	2.733834	0.458856	0.015486
O	1.446335	-0.176664	-0.722282
O	-2.215189	1.703438	0.643592
O	2.266883	0.403624	1.526445
O	3.764505	-0.739349	-0.100749
O	3.189234	1.764980	-0.498302
N	-3.158512	-0.041400	-0.440217
C	-4.495448	0.522799	-0.278798
C	-3.046480	-1.279674	-1.197865
C	-2.117835	0.618966	0.083515
C	-5.086727	0.326738	1.107110
C	-3.660795	-2.479951	-0.500480
C	-0.763367	-0.024117	-0.010550
C	0.226781	0.458996	-0.755701
C	0.107698	1.607726	-1.695357
C	2.989848	1.106147	2.547324
C	4.662994	-0.837848	-1.214225
H	-4.471098	1.584230	-0.530166
H	-5.133647	0.045337	-1.022391
H	-3.535992	-1.124770	-2.162730
H	-1.998886	-1.470502	-1.422577
H	-4.502640	0.831469	1.875497
H	-6.095248	0.741837	1.134677
H	-5.155214	-0.728814	1.370264
H	-4.736903	-2.367974	-0.363328
H	-3.503108	-3.372086	-1.107940
H	-3.207127	-2.654236	0.474788
H	-0.929047	1.866443	-1.896461
H	0.602432	2.495757	-1.299228
H	0.581583	1.360275	-2.645871
H	2.416347	0.995665	3.463893
H	3.083512	2.165544	2.310816
H	3.980303	0.674517	2.692078
H	4.122232	-1.061829	-2.133798
H	5.342056	-1.656671	-0.992717
H	5.238928	0.077709	-1.342893

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	1.727489
P2	O3	1.614262
P2	O6	1.584768
P2	O5	1.582432
P2	O7	1.475577
O3	C15	1.375679
O4	C11	1.224436
O5	C17	1.434716
O6	C18	1.434159
N8	C10	1.455989
N8	C11	1.339174
N8	C9	1.460060
C9	H20	1.090045
C9	H19	1.091061
C9	C12	1.519471
C10	C13	1.518023
C10	H22	1.088285
C10	H21	1.092969
C11	C14	1.502327
C12	H23	1.089188
C12	H24	1.090955
C12	H25	1.090014
C13	H28	1.089650
C13	H26	1.090577
C13	H27	1.090769
C14	C15	1.330053
C15	C16	1.488864
C16	H30	1.090999
C16	H31	1.090539
C16	H29	1.087298
C17	H33	1.089510
C17	H34	1.090073
C17	H32	1.086834
C18	H37	1.089266
C18	H35	1.090048
C18	H36	1.086583

Solvation input


CPCM Dielectric	-0.03472348Eh
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	-1625.17769448	Eh
Nuclear Repulsion	1805.01586470	Eh
Electronic Energy	-3430.19355918	Eh
One Electron Energy	-5823.77038023	Eh
Two Electron Energy	2393.57682105	Eh
Potential Energy	-3245.28192009	Eh
Kinetic Energy	1620.10422561	Eh
Virial Ratio	2.00313157
Dispersion correction	-0.018215526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.66479	18.27207	-0.39272
y	-0.60916	-1.10131	-1.71046
z	-5.75337	4.60189	-1.15148
μ [Debye]			5.33524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17769448	Eh
Final Single Point Energy	-1625.19591
CPCM Dielectric	-0.03472348	Eh
Nuclear Repulsion	1805.0158647	Eh
Dispersion correction	-0.018215526	Eh

Report data

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