Phosphamidon_E_CONF89_octanol

Title:	Phosphamidon_E_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381120
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_CONF89_octanol
Cl	-2.305710	-2.233355	0.624361
P	2.472518	-0.227791	-0.556765
O	0.849374	-0.218674	-0.506157
O	-0.865247	0.564885	2.037302
O	2.758353	1.319815	-0.381403
O	2.969067	-0.866936	0.797098
O	3.043415	-0.903057	-1.733558
N	-2.172824	1.131627	0.283704
C	-2.447120	2.446676	0.850367
C	-2.737775	0.857194	-1.030098
C	-1.365666	0.298546	0.950878
C	-1.384528	3.469597	0.485572
C	-4.217763	0.517541	-0.987908
C	-1.092137	-1.040962	0.327962
C	0.034105	-1.311898	-0.328003
C	0.442940	-2.607705	-0.926749
C	2.519941	2.246872	-1.449814
C	2.635678	-0.364235	2.098974
H	-3.419192	2.772105	0.479183
H	-2.543175	2.361986	1.931959
H	-2.575420	1.740089	-1.652596
H	-2.181914	0.050540	-1.504454
H	-0.405832	3.190668	0.876650
H	-1.299683	3.586776	-0.595924
H	-1.645193	4.443013	0.902929
H	-4.405416	-0.377897	-0.396351
H	-4.812613	1.330764	-0.570088
H	-4.581419	0.334142	-1.999574
H	-0.340779	-3.352682	-0.822478
H	0.657219	-2.489715	-1.989620
H	1.338424	-3.007574	-0.447004
H	1.452420	2.350777	-1.645053
H	3.030169	1.938952	-2.362396
H	2.916568	3.205497	-1.126340
H	2.946800	-1.123718	2.811455
H	1.565508	-0.194858	2.207422
H	3.176130	0.559390	2.302845

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	1.726966
P2	O3	1.623958
P2	O5	1.583521
P2	O7	1.471988
P2	O6	1.577343
O3	C15	1.375333
O4	C11	1.225428
O5	C17	1.434495
O6	C18	1.434830
N8	C9	1.457978
N8	C11	1.338151
N8	C10	1.456214
C9	C12	1.519390
C9	H20	1.089147
C9	H19	1.090232
C10	H22	1.088433
C10	C13	1.519049
C10	H21	1.092413
C11	C14	1.502373
C12	H23	1.090224
C12	H25	1.090721
C12	H24	1.091129
C13	H26	1.089478
C13	H28	1.090573
C13	H27	1.090757
C14	C15	1.331209
C15	C16	1.484843
C16	H31	1.091761
C16	H30	1.090657
C16	H29	1.086314
C17	H34	1.086697
C17	H32	1.090191
C17	H33	1.089933
C18	H35	1.086849
C18	H36	1.088905
C18	H37	1.089374

Solvation input


CPCM Dielectric	-0.03309845Eh
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	-1625.17831814	Eh
Nuclear Repulsion	1844.32442907	Eh
Electronic Energy	-3469.50274721	Eh
One Electron Energy	-5901.41513518	Eh
Two Electron Energy	2431.91238797	Eh
Potential Energy	-3245.26914110	Eh
Kinetic Energy	1620.09082296	Eh
Virial Ratio	2.00314025
Dispersion correction	-0.020034985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.53193	7.95741	-1.57451
y	19.47442	-17.82125	1.65317
z	-4.15937	3.36296	-0.79640
μ [Debye]			6.14585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17831814	Eh
Final Single Point Energy	-1625.19835313
CPCM Dielectric	-0.03309845	Eh
Nuclear Repulsion	1844.32442907	Eh
Dispersion correction	-0.020034985	Eh

Report data

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