Phosphamidon_E_CONF123_octanol

Title:	Phosphamidon_E_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381140
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_CONF123_octanol
Cl	-2.358656	-1.877138	1.081804
P	2.227505	0.001785	0.272766
O	0.996428	-0.643815	-0.560102
O	-0.735242	1.201744	1.314575
O	3.484387	-0.335387	-0.639168
O	2.044522	1.540859	-0.043023
O	2.293219	-0.422870	1.682487
N	-2.112959	1.069962	-0.475853
C	-2.371216	2.505074	-0.453104
C	-2.685715	0.321263	-1.586153
C	-1.292054	0.546691	0.442059
C	-1.330122	3.308051	-1.213555
C	-4.177231	0.074035	-1.445734
C	-1.071338	-0.939703	0.413217
C	0.070018	-1.491828	0.014487
C	0.455126	-2.923408	0.031792
C	4.012497	-1.665427	-0.689884
C	2.377751	2.546525	0.923610
H	-3.355676	2.669936	-0.891051
H	-2.434173	2.842226	0.580462
H	-2.488149	0.882155	-2.502838
H	-2.156117	-0.623495	-1.696262
H	-1.277670	3.006505	-2.260444
H	-1.589815	4.366946	-1.188516
H	-0.337531	3.197475	-0.778230
H	-4.405594	-0.507280	-0.553434
H	-4.744311	1.004371	-1.398915
H	-4.537821	-0.482711	-2.311363
H	1.318013	-3.077178	0.683933
H	-0.349417	-3.562292	0.385726
H	0.735474	-3.252304	-0.970406
H	4.944480	-1.610815	-1.246758
H	3.330536	-2.339309	-1.209610
H	4.220116	-2.053475	0.307441
H	3.458193	2.630188	1.037480
H	1.924644	2.342752	1.891970
H	1.987898	3.484827	0.539581

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	1.727131
P2	O7	1.473758
P2	O5	1.589044
P2	O6	1.581757
P2	O3	1.620500
O3	C15	1.381128
O4	C11	1.224916
O5	C17	1.431949
O6	C18	1.434150
N8	C9	1.458342
N8	C11	1.338006
N8	C10	1.456491
C9	H20	1.088987
C9	C12	1.518860
C9	H19	1.090018
C10	C13	1.518374
C10	H21	1.092677
C10	H22	1.088653
C11	C14	1.502969
C12	H23	1.090714
C12	H24	1.090562
C12	H25	1.089482
C13	H27	1.090549
C13	H26	1.089163
C13	H28	1.090553
C14	C15	1.329105
C15	C16	1.482575
C16	H30	1.086615
C16	H29	1.092477
C16	H31	1.091407
C17	H32	1.087053
C17	H33	1.090552
C17	H34	1.090112
C18	H37	1.086220
C18	H35	1.089643
C18	H36	1.088371

Solvation input


CPCM Dielectric	-0.03729031Eh
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	-1625.17732609	Eh
Nuclear Repulsion	1856.62829486	Eh
Electronic Energy	-3481.80562095	Eh
One Electron Energy	-5927.43382474	Eh
Two Electron Energy	2445.62820379	Eh
Potential Energy	-3245.28288643	Eh
Kinetic Energy	1620.10556035	Eh
Virial Ratio	2.00313052
Dispersion correction	-0.020177496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.48801	4.11343	-0.37458
y	10.57985	-10.96949	-0.38965
z	-13.25596	10.66043	-2.59553
μ [Debye]			6.73884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17732609	Eh
Final Single Point Energy	-1625.19750358
CPCM Dielectric	-0.03729031	Eh
Nuclear Repulsion	1856.62829486	Eh
Dispersion correction	-0.020177496	Eh

Report data

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