Phosphamidon_Z_CONF24_octanol

Title:	Phosphamidon_Z_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395919
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_CONF24_octanol
Cl	-0.146185	-1.564775	1.492660
P	2.248720	-0.035807	-0.526084
O	1.387875	0.764812	0.578918
O	-2.789433	0.501830	1.975279
O	3.244307	1.135424	-0.932875
O	3.093875	-1.088854	0.300708
O	1.486524	-0.669886	-1.614241
N	-2.965204	-0.439628	-0.074462
C	-4.422961	-0.371868	-0.030710
C	-2.348607	-0.966574	-1.284217
C	-2.273896	0.033019	0.969612
C	-4.992972	1.016815	-0.271377
C	-2.400319	-0.005823	-2.457950
C	-0.776998	-0.069367	0.895687
C	0.023768	0.914352	0.503371
C	-0.420085	2.244503	0.011796
C	4.252026	0.892693	-1.923269
C	3.779180	-0.758034	1.513360
H	-4.795943	-1.059999	-0.789131
H	-4.767559	-0.755125	0.931162
H	-1.313692	-1.232583	-1.082800
H	-2.858117	-1.898475	-1.537301
H	-6.082633	0.969193	-0.252707
H	-4.682448	1.723896	0.496497
H	-4.695343	1.414342	-1.241353
H	-1.876595	-0.440561	-3.309950
H	-3.422938	0.203728	-2.772945
H	-1.915757	0.940569	-2.214722
H	-1.501821	2.355785	0.028922
H	0.006973	3.033991	0.633522
H	-0.074963	2.408314	-1.011278
H	3.810104	0.554629	-2.861141
H	4.978490	0.156326	-1.577799
H	4.759566	1.839064	-2.091996
H	4.443933	-1.589205	1.734337
H	3.073082	-0.640017	2.334952
H	4.373685	0.150557	1.412557

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	1.729320
P2	O6	1.583281
P2	O7	1.472102
P2	O5	1.590111
P2	O3	1.613405
O3	C15	1.374357
O4	C11	1.223490
O5	C17	1.433630
O6	C18	1.431646
N8	C11	1.338429
N8	C9	1.459987
N8	C10	1.456493
C9	H20	1.091252
C9	H19	1.089882
C9	C12	1.520287
C10	H21	1.087372
C10	C13	1.517684
C10	H22	1.091829
C11	C14	1.502216
C12	H23	1.090861
C12	H25	1.089708
C12	H24	1.089045
C13	H26	1.090499
C13	H27	1.090359
C13	H28	1.090696
C14	C15	1.327720
C15	C16	1.485918
C16	H30	1.091885
C16	H31	1.092073
C16	H29	1.087580
C17	H32	1.090498
C17	H34	1.087053
C17	H33	1.090567
C18	H37	1.090475
C18	H35	1.087002
C18	H36	1.089732

Solvation input


CPCM Dielectric	-0.03584903Eh
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	-1625.17860710	Eh
Nuclear Repulsion	1839.08646826	Eh
Electronic Energy	-3464.26507536	Eh
One Electron Energy	-5891.62299096	Eh
Two Electron Energy	2427.35791560	Eh
Potential Energy	-3245.28853637	Eh
Kinetic Energy	1620.10992927	Eh
Virial Ratio	2.00312860
Dispersion correction	-0.020058652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.39539	14.70134	1.30596
y	10.24467	-9.55469	0.68997
z	-14.00755	12.63853	-1.36903
μ [Debye]			5.11895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1786071	Eh
Final Single Point Energy	-1625.19866575
CPCM Dielectric	-0.03584903	Eh
Nuclear Repulsion	1839.08646826	Eh
Dispersion correction	-0.020058652	Eh

Report data

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