Phosphamidon_Z_CONF145_octanol

Title:	Phosphamidon_Z_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395952
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_CONF145_octanol
Cl	-0.319405	0.424826	2.281566
P	2.605323	-0.597007	-0.448343
O	1.376561	-1.054728	0.493164
O	-2.910871	-1.466907	0.880472
O	1.990672	0.733153	-1.069087
O	3.698943	-0.203212	0.621864
O	3.119834	-1.585397	-1.411093
N	-2.881555	0.693996	0.204545
C	-4.333778	0.713037	0.069002
C	-2.126709	1.850581	-0.268154
C	-2.298995	-0.437497	0.627144
C	-4.842649	0.189100	-1.263829
C	-1.655792	1.753837	-1.709046
C	-0.813487	-0.400258	0.841751
C	0.066683	-1.051891	0.086933
C	-0.259643	-1.822564	-1.143521
C	2.537549	1.302929	-2.266071
C	3.452299	0.698642	1.709004
H	-4.765984	0.133704	0.884094
H	-4.659251	1.743434	0.214304
H	-2.773003	2.720132	-0.148612
H	-1.272912	2.027481	0.384201
H	-4.529556	0.818833	-2.095807
H	-4.497375	-0.827033	-1.455030
H	-5.933470	0.172263	-1.257640
H	-2.486081	1.647560	-2.406162
H	-1.116801	2.664440	-1.974695
H	-0.977611	0.913344	-1.857195
H	-1.330819	-1.884839	-1.314737
H	0.184950	-1.368816	-2.031823
H	0.127551	-2.839448	-1.062321
H	2.453433	0.612445	-3.104204
H	3.581048	1.586988	-2.129193
H	1.954544	2.194976	-2.478934
H	2.912439	0.195201	2.509110
H	2.898017	1.581146	1.389620
H	4.425587	1.011856	2.078255

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	1.731458
P2	O3	1.614249
P2	O6	1.580007
P2	O7	1.472591
P2	O5	1.591366
O3	C15	1.371427
O4	C11	1.224031
O5	C17	1.434047
O6	C18	1.433892
N8	C9	1.458659
N8	C11	1.340986
N8	C10	1.459769
C9	H19	1.089405
C9	C12	1.519835
C9	H20	1.090304
C10	H21	1.090002
C10	H22	1.088958
C10	C13	1.518977
C11	C14	1.501392
C12	H23	1.089394
C12	H24	1.090091
C12	H25	1.090968
C13	H27	1.090999
C13	H26	1.089333
C13	H28	1.090095
C14	C15	1.330066
C15	C16	1.488100
C16	H30	1.092076
C16	H31	1.091130
C16	H29	1.086559
C17	H33	1.090099
C17	H34	1.086717
C17	H32	1.089179
C18	H37	1.087078
C18	H36	1.089976
C18	H35	1.088610

Solvation input


CPCM Dielectric	-0.03769237Eh
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	-1625.17779888	Eh
Nuclear Repulsion	1842.45816548	Eh
Electronic Energy	-3467.63596436	Eh
One Electron Energy	-5897.21140229	Eh
Two Electron Energy	2429.57543793	Eh
Potential Energy	-3245.27656715	Eh
Kinetic Energy	1620.09876827	Eh
Virial Ratio	2.00313501
Dispersion correction	-0.020850908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.95279	16.46935	-0.48343
y	12.42462	-8.84031	3.58431
z	-17.87313	16.87660	-0.99652
μ [Debye]			9.53566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17779888	Eh
Final Single Point Energy	-1625.19864979
CPCM Dielectric	-0.03769237	Eh
Nuclear Repulsion	1842.45816548	Eh
Dispersion correction	-0.020850908	Eh

Report data

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