Phosphamidon_Z_CONF187_octanol

Title:	Phosphamidon_Z_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395922
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_CONF187_octanol
Cl	-0.414520	-1.203679	1.727162
P	2.792493	0.785119	-0.460853
O	1.433656	0.426197	0.345789
O	-2.653664	1.505987	1.064460
O	3.822108	-0.087567	0.366621
O	2.696234	0.036628	-1.848370
O	3.070642	2.222542	-0.610927
N	-3.083267	-0.438331	-0.005750
C	-4.510592	-0.147724	-0.053689
C	-2.630944	-1.599558	-0.759963
C	-2.266291	0.449684	0.579508
C	-4.901234	0.719270	-1.238135
C	-2.958843	-2.925428	-0.095872
C	-0.811229	0.099372	0.656658
C	0.154361	0.797156	0.058298
C	-0.079569	1.932382	-0.876096
C	4.222648	0.294327	1.690512
C	2.497425	-1.378822	-1.967136
H	-5.039988	-1.099447	-0.102680
H	-4.811409	0.324004	0.880684
H	-3.098209	-1.558296	-1.747388
H	-1.559499	-1.519441	-0.936996
H	-4.431730	1.701691	-1.191740
H	-4.624955	0.252547	-2.184873
H	-5.981843	0.866711	-1.248496
H	-2.508368	-3.003748	0.892290
H	-4.033780	-3.077051	0.008070
H	-2.574820	-3.743219	-0.706714
H	-1.139736	2.098527	-1.045312
H	0.344781	2.856300	-0.482077
H	0.373614	1.741320	-1.850636
H	3.414885	0.124329	2.402106
H	4.528927	1.339717	1.727179
H	5.069818	-0.332664	1.955020
H	1.711824	-1.738754	-1.301870
H	3.423459	-1.913502	-1.759412
H	2.200416	-1.566246	-2.995733

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	1.732426
P2	O3	1.620473
P2	O7	1.471759
P2	O5	1.583162
P2	O6	1.579464
O3	C15	1.362666
O4	C11	1.225158
O5	C17	1.434909
O6	C18	1.434270
N8	C9	1.457397
N8	C10	1.456668
N8	C11	1.341099
C9	H20	1.089069
C9	C12	1.518944
C9	H19	1.090155
C10	H21	1.093182
C10	H22	1.088923
C10	C13	1.518705
C11	C14	1.498625
C12	H24	1.091088
C12	H25	1.090670
C12	H23	1.089834
C13	H26	1.088819
C13	H27	1.090543
C13	H28	1.090589
C14	C15	1.333155
C15	C16	1.488809
C16	H31	1.091608
C16	H30	1.090389
C16	H29	1.086367
C17	H33	1.089950
C17	H34	1.086637
C17	H32	1.089838
C18	H35	1.090550
C18	H37	1.086901
C18	H36	1.089298

Solvation input


CPCM Dielectric	-0.03687345Eh
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	-1625.17891601	Eh
Nuclear Repulsion	1802.90844732	Eh
Electronic Energy	-3428.08736333	Eh
One Electron Energy	-5818.23515645	Eh
Two Electron Energy	2390.14779312	Eh
Potential Energy	-3245.27499920	Eh
Kinetic Energy	1620.09608319	Eh
Virial Ratio	2.00313737
Dispersion correction	-0.018770896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83286	19.31691	-0.51596
y	-7.37756	4.34148	-3.03608
z	-11.11600	9.93341	-1.18259
μ [Debye]			8.38505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17891601	Eh
Final Single Point Energy	-1625.19768691
CPCM Dielectric	-0.03687345	Eh
Nuclear Repulsion	1802.90844732	Eh
Dispersion correction	-0.018770896	Eh

Report data

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