Phosphamidon_Z_CONF143_octanol

Title:	Phosphamidon_Z_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395953
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_CONF143_octanol
Cl	-0.720401	0.001571	2.213778
P	2.731419	0.337135	-0.250930
O	1.281680	-0.237890	0.159007
O	-2.596002	1.923730	0.172396
O	3.639546	-0.294519	0.882483
O	3.073937	-0.565598	-1.507959
O	2.800320	1.799016	-0.426452
N	-3.190694	-0.234658	-0.161683
C	-4.563083	0.124645	-0.493980
C	-2.885177	-1.658567	-0.116584
C	-2.318616	0.732119	0.151643
C	-5.448149	0.242463	0.734578
C	-2.547366	-2.243551	-1.475232
C	-0.932777	0.289920	0.520822
C	0.081803	0.197722	-0.333054
C	-0.014835	0.485090	-1.790891
C	3.776543	0.347647	2.156355
C	4.255236	-0.318236	-2.282122
H	-4.567188	1.055659	-1.059734
H	-4.949836	-0.645441	-1.162605
H	-2.073075	-1.845922	0.583148
H	-3.757805	-2.164834	0.301393
H	-5.120955	1.052916	1.386167
H	-6.476846	0.448383	0.436353
H	-5.450485	-0.681660	1.314574
H	-3.343246	-2.067642	-2.200378
H	-1.625418	-1.821375	-1.874475
H	-2.410473	-3.322239	-1.390668
H	-1.038086	0.690804	-2.095048
H	0.580705	1.361547	-2.054973
H	0.347047	-0.357992	-2.380397
H	4.080847	1.388400	2.048143
H	4.548541	-0.193337	2.697273
H	2.844307	0.297072	2.719363
H	5.149990	-0.597594	-1.725384
H	4.325216	0.727202	-2.582787
H	4.181998	-0.937787	-3.172102

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	1.730419
P2	O7	1.473992
P2	O6	1.585045
P2	O5	1.583763
P2	O3	1.612590
O3	C15	1.368059
O4	C11	1.223646
O5	C17	1.433142
O6	C18	1.433870
N8	C11	1.339161
N8	C9	1.457042
N8	C10	1.457015
C9	H19	1.089441
C9	C12	1.518742
C9	H20	1.090720
C10	H21	1.088226
C10	H22	1.092012
C10	C13	1.517316
C11	C14	1.500794
C12	H23	1.090164
C12	H24	1.090669
C12	H25	1.091056
C13	H28	1.090623
C13	H26	1.090965
C13	H27	1.089778
C14	C15	1.329277
C15	C16	1.489029
C16	H30	1.092055
C16	H31	1.090533
C16	H29	1.087140
C17	H32	1.089714
C17	H34	1.090229
C17	H33	1.086847
C18	H35	1.090221
C18	H37	1.086863
C18	H36	1.090063

Solvation input


CPCM Dielectric	-0.03663617Eh
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	-1625.17963083	Eh
Nuclear Repulsion	1793.29062237	Eh
Electronic Energy	-3418.47025320	Eh
One Electron Energy	-5799.70331947	Eh
Two Electron Energy	2381.23306628	Eh
Potential Energy	-3245.29412572	Eh
Kinetic Energy	1620.11449489	Eh
Virial Ratio	2.00312641
Dispersion correction	-0.018566089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.39062	15.63709	0.24647
y	-8.44944	5.65663	-2.79281
z	-12.93828	11.85324	-1.08504
μ [Debye]			7.64141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17963083	Eh
Final Single Point Energy	-1625.19819692
CPCM Dielectric	-0.03663617	Eh
Nuclear Repulsion	1793.29062237	Eh
Dispersion correction	-0.018566089	Eh

Report data

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