Phosphamidon_E_CONF118_octanol

Title:	Phosphamidon_E_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381143
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_E_CONF118_octanol
Cl	-2.530989	-1.777138	1.004501
P	2.376516	-0.389055	0.129874
O	0.877759	-0.514262	-0.462773
O	-0.864331	1.240464	1.466724
O	3.167411	-1.228323	-0.958314
O	2.767869	1.098708	-0.245091
O	2.519278	-0.779722	1.543955
N	-2.100482	1.240277	-0.426116
C	-2.333175	2.678024	-0.328388
C	-2.681593	0.545817	-1.565934
C	-1.376471	0.643704	0.527909
C	-3.384649	3.068615	0.696493
C	-4.195973	0.452506	-1.515242
C	-1.194238	-0.844975	0.434123
C	-0.056759	-1.401977	0.030526
C	0.289959	-2.843408	-0.031454
C	4.594989	-1.342446	-0.894968
C	2.559427	2.176814	0.678996
H	-1.389532	3.178437	-0.105663
H	-2.636017	3.019741	-1.318105
H	-2.373871	1.074616	-2.470910
H	-2.248730	-0.449765	-1.639441
H	-3.094771	2.782092	1.706247
H	-3.517648	4.151267	0.686721
H	-4.350549	2.614111	0.477841
H	-4.669405	1.433891	-1.558402
H	-4.553735	-0.118691	-2.372531
H	-4.535572	-0.052072	-0.611028
H	1.066961	-3.091877	0.694193
H	-0.568905	-3.474135	0.180069
H	0.665323	-3.101126	-1.022409
H	4.891695	-1.999793	-1.708166
H	4.916217	-1.777726	0.051123
H	5.073013	-0.372146	-1.031537
H	3.000811	3.059946	0.225889
H	3.048925	1.981915	1.631664
H	1.497607	2.351521	0.844244

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	1.726604
P2	O7	1.473983
P2	O6	1.583412
P2	O3	1.616533
P2	O5	1.585572
O3	C15	1.380111
O4	C11	1.224656
O5	C17	1.433533
O6	C18	1.435165
N8	C9	1.459731
N8	C11	1.338004
N8	C10	1.455730
C9	H19	1.091092
C9	H20	1.089965
C9	C12	1.519388
C10	C13	1.518099
C10	H21	1.092384
C10	H22	1.088098
C11	C14	1.502721
C12	H25	1.089654
C12	H23	1.088911
C12	H24	1.090834
C13	H28	1.089738
C13	H27	1.090506
C13	H26	1.090466
C14	C15	1.329286
C15	C16	1.483839
C16	H29	1.091802
C16	H30	1.086373
C16	H31	1.090554
C17	H32	1.086936
C17	H33	1.089837
C17	H34	1.090248
C18	H35	1.086300
C18	H36	1.088655
C18	H37	1.088711

Solvation input


CPCM Dielectric	-0.03445165Eh
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	-1625.17818468	Eh
Nuclear Repulsion	1824.38043014	Eh
Electronic Energy	-3449.55861482	Eh
One Electron Energy	-5862.61491654	Eh
Two Electron Energy	2413.05630171	Eh
Potential Energy	-3245.29400519	Eh
Kinetic Energy	1620.11582051	Eh
Virial Ratio	2.00312469
Dispersion correction	-0.019155666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.08845	7.00540	-0.08305
y	13.86519	-13.51899	0.34620
z	-9.59538	6.89287	-2.70251
μ [Debye]			6.92860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17818468	Eh
Final Single Point Energy	-1625.19734035
CPCM Dielectric	-0.03445165	Eh
Nuclear Repulsion	1824.38043014	Eh
Dispersion correction	-0.019155666	Eh

Report data

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