Phosphamidon_Z_CONF125_octanol

Title:	Phosphamidon_Z_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395964
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_CONF125_octanol
Cl	-0.307633	2.195816	0.490860
P	2.607091	-0.861457	0.148136
O	1.439829	-0.054747	0.936114
O	-2.828515	0.379567	1.887092
O	2.124356	-0.961863	-1.353542
O	3.739666	0.244743	0.117346
O	2.944964	-2.175770	0.718240
N	-2.887788	0.113946	-0.361264
C	-4.327589	-0.111041	-0.364931
C	-2.224231	0.132721	-1.659200
C	-2.263987	0.338031	0.801896
C	-5.123247	1.180724	-0.432086
C	-1.788789	-1.239275	-2.138437
C	-0.779818	0.547842	0.729056
C	0.118377	-0.412539	0.927786
C	-0.219438	-1.834636	1.212997
C	1.872457	0.179345	-2.183919
C	4.545071	0.506279	1.275746
H	-4.557277	-0.738917	-1.226584
H	-4.605049	-0.684693	0.518588
H	-2.926011	0.569871	-2.371619
H	-1.372216	0.809741	-1.636485
H	-4.870247	1.759292	-1.321936
H	-6.190620	0.960589	-0.473440
H	-4.944335	1.805305	0.442991
H	-1.007720	-1.657504	-1.504368
H	-2.623277	-1.941658	-2.157719
H	-1.393628	-1.169491	-3.152527
H	0.251729	-2.148878	2.145588
H	-1.291347	-1.981257	1.318261
H	0.125782	-2.504828	0.424468
H	1.360185	0.978551	-1.648434
H	1.241819	-0.159063	-3.001831
H	2.807403	0.563039	-2.590537
H	5.044912	-0.398193	1.620646
H	3.945204	0.923310	2.084889
H	5.293372	1.235319	0.977604

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	1.730755
P2	O3	1.623019
P2	O7	1.471936
P2	O5	1.580554
P2	O6	1.583462
O3	C15	1.369058
O4	C11	1.223956
O5	C17	1.433644
O6	C18	1.434911
N8	C10	1.457840
N8	C9	1.457278
N8	C11	1.338762
C9	H19	1.090610
C9	H20	1.089342
C9	C12	1.518630
C10	H21	1.091392
C10	H22	1.088486
C10	C13	1.517119
C11	C14	1.500694
C12	H25	1.089895
C12	H23	1.091138
C12	H24	1.090621
C13	H28	1.090596
C13	H27	1.090910
C13	H26	1.089508
C14	C15	1.329880
C15	C16	1.489236
C16	H29	1.091088
C16	H31	1.090923
C16	H30	1.086999
C17	H34	1.089350
C17	H32	1.089907
C17	H33	1.086832
C18	H37	1.086436
C18	H36	1.090169
C18	H35	1.089434

Solvation input


CPCM Dielectric	-0.03750874Eh
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	-1625.17895029	Eh
Nuclear Repulsion	1836.40964066	Eh
Electronic Energy	-3461.58859095	Eh
One Electron Energy	-5884.94283953	Eh
Two Electron Energy	2423.35424859	Eh
Potential Energy	-3245.28125666	Eh
Kinetic Energy	1620.10230638	Eh
Virial Ratio	2.00313353
Dispersion correction	-0.020928950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.07872	16.87010	-0.20862
y	-5.72445	6.47935	0.75490
z	-12.65211	10.06191	-2.59020
μ [Debye]			6.87815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17895029	Eh
Final Single Point Energy	-1625.19987924
CPCM Dielectric	-0.03750874	Eh
Nuclear Repulsion	1836.40964066	Eh
Dispersion correction	-0.020928950	Eh

Report data

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