Phosphamidon_Z_CONF82_octanol

Title:	Phosphamidon_Z_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395904
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_CONF82_octanol
Cl	-0.726119	-1.877604	0.799693
P	2.677440	-0.171130	0.296697
O	1.459164	-0.058545	1.344701
O	-2.828876	0.653579	1.767529
O	2.025264	-0.173684	-1.151280
O	3.295846	1.286516	0.394906
O	3.555159	-1.305183	0.631263
N	-2.703390	0.532511	-0.486964
C	-4.090115	0.965862	-0.629645
C	-1.954195	0.267289	-1.706821
C	-2.204915	0.391336	0.747782
C	-5.111469	-0.124059	-0.348080
C	-2.411922	-0.975524	-2.449484
C	-0.809894	-0.152631	0.864744
C	0.268505	0.583791	1.110315
C	0.281734	2.068436	1.186669
C	1.796554	-1.372276	-1.904848
C	4.460977	1.628236	-0.369201
H	-4.266129	1.821656	0.023630
H	-4.207242	1.328079	-1.651090
H	-2.053082	1.141478	-2.354368
H	-0.895448	0.191427	-1.466425
H	-6.117079	0.273769	-0.491663
H	-4.991719	-0.973174	-1.020676
H	-5.046339	-0.489364	0.675965
H	-1.776691	-1.130042	-3.322655
H	-2.343951	-1.864838	-1.823130
H	-3.438420	-0.884399	-2.805811
H	0.817733	2.396345	2.078165
H	0.778822	2.504570	0.318253
H	-0.723605	2.480554	1.232811
H	0.839994	-1.818407	-1.637060
H	2.591414	-2.101344	-1.751490
H	1.776145	-1.085242	-2.953208
H	4.775153	2.614012	-0.036690
H	4.231843	1.667238	-1.434371
H	5.271206	0.919864	-0.196182

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	1.728231
P2	O5	1.588074
P2	O7	1.472549
P2	O3	1.610958
P2	O6	1.586443
O3	C15	1.373026
O4	C11	1.223921
O5	C17	1.434153
O6	C18	1.434630
N8	C10	1.455914
N8	C11	1.339032
N8	C9	1.459848
C9	H20	1.090078
C9	H19	1.090932
C9	C12	1.519990
C10	H21	1.092384
C10	H22	1.088343
C10	C13	1.518436
C11	C14	1.501887
C12	H24	1.089826
C12	H25	1.089201
C12	H23	1.090933
C13	H27	1.089871
C13	H28	1.090399
C13	H26	1.090790
C14	C15	1.328746
C15	C16	1.486666
C16	H29	1.090681
C16	H31	1.087509
C16	H30	1.091538
C17	H33	1.089432
C17	H34	1.087136
C17	H32	1.088922
C18	H37	1.090045
C18	H35	1.086749
C18	H36	1.090234

Solvation input


CPCM Dielectric	-0.03799453Eh
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	-1625.17731908	Eh
Nuclear Repulsion	1839.85279103	Eh
Electronic Energy	-3465.03011011	Eh
One Electron Energy	-5892.10954367	Eh
Two Electron Energy	2427.07943356	Eh
Potential Energy	-3245.28074711	Eh
Kinetic Energy	1620.10342803	Eh
Virial Ratio	2.00313183
Dispersion correction	-0.020654444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.55756	15.40327	-0.15428
y	9.84394	-8.18561	1.65832
z	-19.68879	15.94078	-3.74801
μ [Debye]			10.42491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17731908	Eh
Final Single Point Energy	-1625.19797353
CPCM Dielectric	-0.03799453	Eh
Nuclear Repulsion	1839.85279103	Eh
Dispersion correction	-0.020654444	Eh

Report data

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