Phosphamidon_Z_CONF148_octanol

Title:	Phosphamidon_Z_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395949
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_CONF148_octanol
Cl	-0.741230	-0.972416	2.025784
P	2.764260	0.578647	-0.152467
O	1.334246	0.325041	0.543041
O	-2.784135	1.581816	0.959451
O	3.735382	-0.100342	0.894128
O	2.639712	-0.383502	-1.413676
O	3.149163	1.973077	-0.423396
N	-3.135717	-0.290738	-0.256912
C	-4.540078	0.040039	-0.466634
C	-2.644954	-1.512467	-0.878612
C	-2.375638	0.536706	0.469383
C	-5.427713	-0.431136	0.672141
C	-2.223055	-1.312627	-2.322489
C	-0.949790	0.128420	0.705248
C	0.094753	0.672942	0.085794
C	-0.016571	1.659043	-1.024429
C	3.594083	-1.459617	1.328085
C	3.641009	-0.355323	-2.440217
H	-4.643346	1.115185	-0.610948
H	-4.850154	-0.429011	-1.400790
H	-1.818383	-1.921972	-0.301531
H	-3.445420	-2.252156	-0.818938
H	-5.351203	-1.509860	0.816424
H	-5.168556	0.057926	1.611171
H	-6.470679	-0.198535	0.453361
H	-3.035455	-0.910392	-2.929687
H	-1.374059	-0.631867	-2.395290
H	-1.925476	-2.266698	-2.759181
H	-1.054501	1.844773	-1.288028
H	0.429193	2.613490	-0.741663
H	0.484883	1.305866	-1.926707
H	3.423014	-2.138588	0.492492
H	2.778538	-1.552370	2.044422
H	4.527447	-1.731179	1.814495
H	3.332375	-1.072509	-3.196387
H	4.615461	-0.649328	-2.048631
H	3.713418	0.632941	-2.893780

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	1.731806
P2	O5	1.580970
P2	O7	1.471730
P2	O3	1.610276
P2	O6	1.591192
O3	C15	1.366182
O4	C11	1.224456
O5	C17	1.433845
O6	C18	1.434286
N8	C9	1.457953
N8	C11	1.337867
N8	C10	1.456015
C9	H20	1.090322
C9	H19	1.089692
C9	C12	1.518786
C10	H22	1.091534
C10	H21	1.088088
C10	C13	1.517470
C11	C14	1.501790
C12	H23	1.091016
C12	H25	1.090755
C12	H24	1.090010
C13	H28	1.090644
C13	H26	1.091089
C13	H27	1.090655
C14	C15	1.330901
C15	C16	1.489088
C16	H31	1.091007
C16	H30	1.090702
C16	H29	1.086866
C17	H32	1.090175
C17	H34	1.086972
C17	H33	1.089429
C18	H36	1.090566
C18	H35	1.086924
C18	H37	1.089784

Solvation input


CPCM Dielectric	-0.03863881Eh
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	-1625.17953892	Eh
Nuclear Repulsion	1800.38393772	Eh
Electronic Energy	-3425.56347665	Eh
One Electron Energy	-5813.36094712	Eh
Two Electron Energy	2387.79747048	Eh
Potential Energy	-3245.27351170	Eh
Kinetic Energy	1620.09397278	Eh
Virial Ratio	2.00313906
Dispersion correction	-0.018918928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14044	16.02119	-0.11925
y	-8.23239	4.88834	-3.34404
z	-18.17031	15.74358	-2.42672
μ [Debye]			10.50653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17953892	Eh
Final Single Point Energy	-1625.19845785
CPCM Dielectric	-0.03863881	Eh
Nuclear Repulsion	1800.38393772	Eh
Dispersion correction	-0.018918928	Eh

Report data

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