Phosphamidon_E_CONF62_octanol

Title:	Phosphamidon_E_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381132
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_CONF62_octanol
Cl	-1.990959	-2.030969	1.554367
P	2.133239	0.287710	-0.615903
O	0.621836	-0.252067	-0.757792
O	-1.129749	1.122876	1.815899
O	2.575656	0.034026	0.886078
O	2.932049	-0.832655	-1.403700
O	2.232096	1.670209	-1.113957
N	-2.185020	1.072593	-0.181894
C	-2.487671	2.498356	-0.113895
C	-2.693099	0.350512	-1.339506
C	-1.465601	0.523264	0.801097
C	-1.336779	3.348387	-0.624970
C	-4.149126	-0.049044	-1.179444
C	-1.045544	-0.911094	0.645946
C	0.039420	-1.272759	-0.033440
C	0.619235	-2.631280	-0.175299
C	2.424620	1.027111	1.911266
C	4.356521	-0.748258	-1.545450
H	-3.379143	2.675042	-0.715870
H	-2.746001	2.771751	0.908797
H	-2.569185	0.992721	-2.213422
H	-2.086822	-0.533156	-1.524013
H	-0.434682	3.205141	-0.029617
H	-1.099202	3.110257	-1.662840
H	-1.602557	4.405310	-0.578132
H	-4.278573	-0.730369	-0.337688
H	-4.793810	0.816161	-1.017817
H	-4.497091	-0.557008	-2.079603
H	1.585325	-2.706814	0.327460
H	-0.032672	-3.387113	0.254393
H	0.770137	-2.872912	-1.228100
H	2.698799	2.018728	1.552273
H	3.094330	0.744744	2.719792
H	1.400308	1.043076	2.278273
H	4.652708	-1.555529	-2.210177
H	4.854275	-0.877286	-0.584217
H	4.655446	0.202937	-1.986251

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	1.724285
P2	O3	1.611158
P2	O5	1.586202
P2	O7	1.472798
P2	O6	1.585541
O3	C15	1.380473
O4	C11	1.225624
O5	C17	1.435284
O6	C18	1.433993
N8	C9	1.459117
N8	C11	1.336262
N8	C10	1.455888
C9	H20	1.089669
C9	C12	1.519310
C9	H19	1.090098
C10	H21	1.091566
C10	H22	1.087421
C10	C13	1.518315
C11	C14	1.502632
C12	H23	1.090295
C12	H24	1.091019
C12	H25	1.090834
C13	H27	1.091018
C13	H28	1.090593
C13	H26	1.090648
C14	C15	1.330231
C15	C16	1.483876
C16	H29	1.091697
C16	H30	1.086693
C16	H31	1.090664
C17	H32	1.089658
C17	H33	1.087178
C17	H34	1.088193
C18	H36	1.090127
C18	H35	1.086865
C18	H37	1.090153

Solvation input


CPCM Dielectric	-0.03273617Eh
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	-1625.17810259	Eh
Nuclear Repulsion	1853.44064175	Eh
Electronic Energy	-3478.61874433	Eh
One Electron Energy	-5920.35309299	Eh
Two Electron Energy	2441.73434865	Eh
Potential Energy	-3245.27518928	Eh
Kinetic Energy	1620.09708670	Eh
Virial Ratio	2.00313624
Dispersion correction	-0.020422602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.12111	3.44150	0.32039
y	9.97723	-11.32524	-1.34801
z	-8.97388	7.89229	-1.08159
μ [Debye]			4.46781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17810259	Eh
Final Single Point Energy	-1625.19852519
CPCM Dielectric	-0.03273617	Eh
Nuclear Repulsion	1853.44064175	Eh
Dispersion correction	-0.020422602	Eh

Report data

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