Phosphamidon_Z_CONF165_octanol

Title:	Phosphamidon_Z_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395936
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_CONF165_octanol
Cl	-0.478529	-1.473553	0.901098
P	2.775419	0.290542	-0.127164
O	1.464672	-0.266485	-0.890530
O	-2.029773	1.668418	0.778093
O	2.349907	0.457731	1.393987
O	3.590625	-1.065064	-0.138497
O	3.402754	1.473792	-0.746009
N	-3.112164	0.068122	-0.399789
C	-4.409749	0.682294	-0.134644
C	-3.095196	-1.106294	-1.260643
C	-2.017641	0.631099	0.125513
C	-4.961034	0.382948	1.249807
C	-3.764517	-2.322687	-0.647410
C	-0.706288	-0.069998	-0.079450
C	0.269775	0.410816	-0.843371
C	0.163948	1.622467	-1.701484
C	1.890571	1.702871	1.937728
C	4.961749	-1.066124	0.285763
H	-4.333562	1.760522	-0.282821
H	-5.099079	0.314656	-0.895053
H	-3.596941	-0.841594	-2.194611
H	-2.067187	-1.340573	-1.529125
H	-5.089015	-0.687327	1.411272
H	-4.314952	0.770225	2.036767
H	-5.937916	0.854766	1.364135
H	-3.291969	-2.609386	0.291422
H	-4.825907	-2.156949	-0.461780
H	-3.683735	-3.164921	-1.335583
H	0.710025	2.463325	-1.267809
H	0.592760	1.422454	-2.684005
H	-0.868136	1.934587	-1.844039
H	2.541992	2.529887	1.656583
H	1.904517	1.592311	3.019066
H	0.870207	1.916527	1.618616
H	5.549101	-0.330502	-0.263381
H	5.351282	-2.058707	0.077053
H	5.038286	-0.870101	1.355357

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	1.727228
P2	O5	1.588368
P2	O6	1.581884
P2	O3	1.615879
P2	O7	1.475330
O3	C15	1.374314
O4	C11	1.225577
O5	C17	1.434231
O6	C18	1.435263
N8	C10	1.456232
N8	C11	1.338232
N8	C9	1.459875
C9	H20	1.090209
C9	H19	1.091025
C9	C12	1.519943
C10	C13	1.517780
C10	H22	1.088013
C10	H21	1.092754
C11	C14	1.501064
C12	H24	1.089363
C12	H25	1.090863
C12	H23	1.089926
C13	H26	1.089451
C13	H27	1.090173
C13	H28	1.090626
C14	C15	1.329457
C15	C16	1.488508
C16	H29	1.092390
C16	H30	1.090519
C16	H31	1.087630
C17	H34	1.090240
C17	H33	1.087065
C17	H32	1.089655
C18	H37	1.090098
C18	H36	1.086516
C18	H35	1.089808

Solvation input


CPCM Dielectric	-0.03317350Eh
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	-1625.17691813	Eh
Nuclear Repulsion	1820.81389375	Eh
Electronic Energy	-3445.99081188	Eh
One Electron Energy	-5854.91985628	Eh
Two Electron Energy	2408.92904440	Eh
Potential Energy	-3245.27920115	Eh
Kinetic Energy	1620.10228302	Eh
Virial Ratio	2.00313229
Dispersion correction	-0.019482428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.26534	20.05972	-1.20561
y	2.84845	-3.87969	-1.03124
z	-1.86126	1.43312	-0.42814
μ [Debye]			4.17680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17691813	Eh
Final Single Point Energy	-1625.19640056
CPCM Dielectric	-0.0331735	Eh
Nuclear Repulsion	1820.81389375	Eh
Dispersion correction	-0.019482428	Eh

Report data

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