Phosphamidon_Z_CONF68_octanol

Title:	Phosphamidon_Z_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395909
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_CONF68_octanol
Cl	-0.722743	-1.882284	1.239121
P	2.601096	-0.184233	0.270925
O	1.415422	0.076080	1.327905
O	-2.923670	0.635167	1.766622
O	1.893110	-0.566445	-1.100451
O	3.106568	1.297352	0.008017
O	3.573930	-1.155167	0.799902
N	-2.757989	0.274322	-0.462796
C	-4.136349	0.686405	-0.698082
C	-1.999294	-0.174759	-1.623579
C	-2.279072	0.286749	0.786477
C	-5.125951	-0.448625	-0.503833
C	-1.356174	0.961686	-2.396175
C	-0.863068	-0.180989	0.964658
C	0.192252	0.623884	1.025248
C	0.145326	2.103036	0.870485
C	1.832179	-1.923557	-1.562810
C	4.149215	1.543633	-0.946952
H	-4.380665	1.523665	-0.044954
H	-4.194030	1.064065	-1.719387
H	-1.241599	-0.894433	-1.319922
H	-2.687313	-0.724202	-2.268843
H	-6.135097	-0.108355	-0.739662
H	-4.898990	-1.292144	-1.157369
H	-5.127273	-0.806055	0.525878
H	-2.097016	1.682092	-2.745803
H	-0.625509	1.495500	-1.789518
H	-0.839377	0.568347	-3.272315
H	0.664701	2.431110	-0.030556
H	-0.875068	2.474922	0.818661
H	0.631169	2.580246	1.723378
H	1.251681	-2.551298	-0.888155
H	2.830459	-2.343076	-1.679493
H	1.342967	-1.896746	-2.532861
H	4.383487	2.603266	-0.888394
H	3.818014	1.307227	-1.958196
H	5.045031	0.968356	-0.712156

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	1.728996
P2	O7	1.472731
P2	O3	1.609594
P2	O5	1.589969
P2	O6	1.587362
O3	C15	1.373985
O4	C11	1.223759
O5	C17	1.435006
O6	C18	1.435177
N8	C11	1.337983
N8	C10	1.457638
N8	C9	1.457755
C9	H19	1.089620
C9	H20	1.090421
C9	C12	1.518334
C10	H21	1.088228
C10	H22	1.091615
C10	C13	1.517239
C11	C14	1.501864
C12	H23	1.090768
C12	H25	1.089983
C12	H24	1.090938
C13	H28	1.090604
C13	H26	1.090904
C13	H27	1.089432
C14	C15	1.328605
C15	C16	1.487966
C16	H29	1.090531
C16	H31	1.091421
C16	H30	1.087285
C17	H32	1.089126
C17	H34	1.086759
C17	H33	1.089116
C18	H37	1.090211
C18	H35	1.086800
C18	H36	1.090044

Solvation input


CPCM Dielectric	-0.03915512Eh
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	-1625.17880281	Eh
Nuclear Repulsion	1848.26150527	Eh
Electronic Energy	-3473.44030808	Eh
One Electron Energy	-5908.86986019	Eh
Two Electron Energy	2435.42955211	Eh
Potential Energy	-3245.27938161	Eh
Kinetic Energy	1620.10057880	Eh
Virial Ratio	2.00313451
Dispersion correction	-0.020911037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72910	13.48840	-0.24070
y	11.01627	-9.94082	1.07545
z	-22.35315	18.27628	-4.07687
μ [Debye]			10.73452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17880281	Eh
Final Single Point Energy	-1625.19971385
CPCM Dielectric	-0.03915512	Eh
Nuclear Repulsion	1848.26150527	Eh
Dispersion correction	-0.020911037	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License