Phosphamidon_Z_CONF170_octanol

Title:	Phosphamidon_Z_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395932
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_CONF170_octanol
Cl	-0.647067	-1.810231	-0.623933
P	2.768197	0.502280	-0.180565
O	1.362281	-0.024631	0.411253
O	-2.396825	1.068237	-1.528341
O	3.267358	1.408816	1.018474
O	3.674291	-0.789480	-0.038829
O	2.685222	1.116118	-1.518084
N	-3.200794	0.099380	0.348487
C	-4.555779	0.550406	0.047013
C	-2.999460	-0.633242	1.590134
C	-2.224123	0.401002	-0.516800
C	-5.259054	-0.273487	-1.018110
C	-3.651825	-2.003606	1.603055
C	-0.854465	-0.139796	-0.228267
C	0.160145	0.599936	0.207746
C	0.062714	2.036936	0.583865
C	4.533663	2.080491	0.957283
C	3.716847	-1.770549	-1.084916
H	-5.120102	0.510427	0.978872
H	-4.524631	1.599542	-0.251525
H	-1.932701	-0.726732	1.783304
H	-3.400959	-0.025679	2.405012
H	-5.363670	-1.316213	-0.718331
H	-6.260360	0.125920	-1.185722
H	-4.730726	-0.244079	-1.970215
H	-4.736774	-1.941853	1.513447
H	-3.276180	-2.634422	0.797691
H	-3.431945	-2.499797	2.549111
H	0.454867	2.191899	1.590013
H	0.634152	2.666386	-0.101670
H	-0.964865	2.392368	0.571038
H	5.354956	1.365083	0.914590
H	4.619683	2.664843	1.869550
H	4.586494	2.749459	0.098410
H	4.122438	-1.347444	-2.003397
H	2.727642	-2.186114	-1.279057
H	4.372308	-2.564966	-0.737392

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	1.729138
P2	O7	1.473987
P2	O6	1.584216
P2	O3	1.613841
P2	O5	1.583876
O3	C15	1.369901
O4	C11	1.224028
O5	C17	1.434719
O6	C18	1.434784
N8	C9	1.459553
N8	C11	1.339247
N8	C10	1.455664
C9	H19	1.090147
C9	H20	1.091229
C9	C12	1.519172
C10	H22	1.092868
C10	H21	1.088131
C10	C13	1.517776
C11	C14	1.500559
C12	H25	1.089265
C12	H23	1.089995
C12	H24	1.090978
C13	H26	1.090393
C13	H28	1.090676
C13	H27	1.089793
C14	C15	1.329189
C15	C16	1.488599
C16	H30	1.092111
C16	H29	1.090931
C16	H31	1.087389
C17	H33	1.086783
C17	H34	1.089941
C17	H32	1.090025
C18	H35	1.089555
C18	H36	1.090372
C18	H37	1.086968

Solvation input


CPCM Dielectric	-0.03657857Eh
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	-1625.17904013	Eh
Nuclear Repulsion	1789.50168181	Eh
Electronic Energy	-3414.68072194	Eh
One Electron Energy	-5792.46734830	Eh
Two Electron Energy	2377.78662636	Eh
Potential Energy	-3245.29161565	Eh
Kinetic Energy	1620.11257552	Eh
Virial Ratio	2.00312723
Dispersion correction	-0.018418833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.60794	17.78757	0.17963
y	2.32407	-2.88733	-0.56326
z	8.25252	-5.50970	2.74282
μ [Debye]			7.13181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17904013	Eh
Final Single Point Energy	-1625.19745897
CPCM Dielectric	-0.03657857	Eh
Nuclear Repulsion	1789.50168181	Eh
Dispersion correction	-0.018418833	Eh

Report data

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