Phosphamidon_Z_CONF80_octanol

Title:	Phosphamidon_Z_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395905
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_CONF80_octanol
Cl	-0.159373	-1.495849	1.034596
P	2.758647	0.523014	-0.300376
O	1.450238	-0.145110	-0.994091
O	-1.976951	1.487625	1.079563
O	2.423493	0.568850	1.249334
O	3.806307	-0.644040	-0.454936
O	3.194010	1.792586	-0.906913
N	-3.057689	-0.190696	0.015104
C	-4.363557	0.365010	0.350875
C	-3.048283	-1.369460	-0.839694
C	-1.958204	0.454686	0.420092
C	-4.812439	1.438421	-0.626051
C	-3.432202	-2.645487	-0.110756
C	-0.626795	-0.143421	0.066790
C	0.202085	0.400904	-0.819055
C	-0.123308	1.561691	-1.690893
C	1.925523	1.743301	1.904945
C	3.595968	-1.979182	0.025244
H	-5.080049	-0.456451	0.353870
H	-4.340015	0.756245	1.367402
H	-3.742723	-1.189902	-1.663957
H	-2.065719	-1.476975	-1.295905
H	-4.844794	1.058447	-1.648229
H	-5.816043	1.779380	-0.368947
H	-4.151974	2.305086	-0.604327
H	-3.390915	-3.487306	-0.802765
H	-2.753493	-2.855513	0.714755
H	-4.446972	-2.601091	0.286494
H	0.159430	1.342138	-2.721271
H	-1.183325	1.803455	-1.681105
H	0.427891	2.451263	-1.378900
H	2.141306	1.626322	2.963965
H	0.848331	1.834074	1.767099
H	2.415852	2.645356	1.540866
H	4.511665	-2.526883	-0.181562
H	2.770266	-2.460199	-0.497218
H	3.411948	-1.992587	1.098913

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	1.727482
P2	O5	1.586200
P2	O3	1.624674
P2	O6	1.575911
P2	O7	1.472834
O3	C15	1.373556
O4	C11	1.225649
O5	C17	1.434272
O6	C18	1.434371
N8	C9	1.458370
N8	C10	1.456109
N8	C11	1.337685
C9	H20	1.089471
C9	C12	1.519240
C9	H19	1.090031
C10	C13	1.518878
C10	H22	1.088632
C10	H21	1.092656
C11	C14	1.501734
C12	H24	1.090677
C12	H25	1.089860
C12	H23	1.090997
C13	H28	1.090659
C13	H27	1.089140
C13	H26	1.090523
C14	C15	1.329682
C15	C16	1.487753
C16	H31	1.092016
C16	H29	1.090790
C16	H30	1.087282
C17	H34	1.089348
C17	H32	1.087092
C17	H33	1.089763
C18	H35	1.086851
C18	H37	1.089407
C18	H36	1.089095

Solvation input


CPCM Dielectric	-0.03359078Eh
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	-1625.17758843	Eh
Nuclear Repulsion	1838.39521279	Eh
Electronic Energy	-3463.57280122	Eh
One Electron Energy	-5889.49791740	Eh
Two Electron Energy	2425.92511618	Eh
Potential Energy	-3245.27697193	Eh
Kinetic Energy	1620.09938350	Eh
Virial Ratio	2.00313450
Dispersion correction	-0.020227859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.82422	23.61805	-2.20617
y	-0.08021	-2.03398	-2.11419
z	-4.14811	3.90032	-0.24779
μ [Debye]			7.79232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17758843	Eh
Final Single Point Energy	-1625.19781629
CPCM Dielectric	-0.03359078	Eh
Nuclear Repulsion	1838.39521279	Eh
Dispersion correction	-0.020227859	Eh

Report data

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