Phosphamidon_Z_CONF7_octanol

Title:	Phosphamidon_Z_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395907
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_CONF7_octanol
Cl	-0.325473	-1.664839	1.193339
P	2.267794	0.124327	-0.527510
O	1.430129	0.594768	0.771166
O	-2.781377	0.752558	1.881114
O	3.278250	1.350240	-0.615802
O	3.104978	-1.127057	-0.035674
O	1.469094	-0.184135	-1.726551
N	-3.002512	-0.212821	-0.152678
C	-4.447390	-0.015948	-0.141933
C	-2.423285	-0.752888	-1.376257
C	-2.290790	0.207005	0.901218
C	-4.858830	1.370878	-0.606221
C	-2.630769	-2.248369	-1.538035
C	-0.810625	-0.037568	0.863106
C	0.095983	0.917526	0.686620
C	-0.188106	2.349011	0.412269
C	4.329707	1.345284	-1.590960
C	3.849927	-1.125505	1.189220
H	-4.886923	-0.770127	-0.794811
H	-4.830058	-0.213642	0.858797
H	-2.876396	-0.223321	-2.218006
H	-1.361889	-0.513541	-1.413615
H	-4.463363	2.149223	0.046444
H	-4.515446	1.570339	-1.622371
H	-5.946239	1.456021	-0.603018
H	-2.167948	-2.808083	-0.726474
H	-3.687858	-2.514495	-1.574151
H	-2.178439	-2.578909	-2.473631
H	0.210536	2.636498	-0.563689
H	-1.252033	2.572611	0.417835
H	0.292649	2.980413	1.161760
H	3.927417	1.311912	-2.603989
H	5.007933	0.504259	-1.442246
H	4.883064	2.271778	-1.458867
H	4.503372	-1.993684	1.160018
H	3.180795	-1.211934	2.045065
H	4.460944	-0.228433	1.295796

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	1.729866
P2	O3	1.615412
P2	O6	1.583901
P2	O7	1.473353
P2	O5	1.591125
O3	C15	1.375233
O4	C11	1.224132
O5	C17	1.434057
O6	C18	1.433638
N8	C9	1.458268
N8	C11	1.339216
N8	C10	1.457505
C9	C12	1.519254
C9	H20	1.089485
C9	H19	1.090057
C10	H22	1.088689
C10	C13	1.518448
C10	H21	1.092837
C11	C14	1.500719
C12	H23	1.090040
C12	H24	1.090989
C12	H25	1.090742
C13	H28	1.090504
C13	H27	1.090672
C13	H26	1.089089
C14	C15	1.328642
C15	C16	1.484966
C16	H29	1.092730
C16	H31	1.091573
C16	H30	1.087184
C17	H34	1.087218
C17	H32	1.090495
C17	H33	1.090610
C18	H35	1.087004
C18	H37	1.090614
C18	H36	1.089807

Solvation input


CPCM Dielectric	-0.03534783Eh
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	-1625.17901022	Eh
Nuclear Repulsion	1828.98047696	Eh
Electronic Energy	-3454.15948718	Eh
One Electron Energy	-5871.51334377	Eh
Two Electron Energy	2417.35385658	Eh
Potential Energy	-3245.27174834	Eh
Kinetic Energy	1620.09273813	Eh
Virial Ratio	2.00313949
Dispersion correction	-0.019218003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.29140	13.80798	1.51657
y	6.65506	-6.22264	0.43242
z	-11.15388	10.06212	-1.09177
μ [Debye]			4.87531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17901022	Eh
Final Single Point Energy	-1625.19822822
CPCM Dielectric	-0.03534783	Eh
Nuclear Repulsion	1828.98047696	Eh
Dispersion correction	-0.019218003	Eh

Report data

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