Phosphamidon_E_CONF128_octanol

Title:	Phosphamidon_E_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381137
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_E_CONF128_octanol
Cl	-2.457159	-1.909348	0.981477
P	2.235344	-0.202830	0.300885
O	0.893968	-0.544760	-0.534971
O	-0.726355	1.192052	1.294646
O	3.284626	-1.006783	-0.580424
O	2.526326	1.301298	-0.091779
O	2.170798	-0.526281	1.737892
N	-2.281539	1.114489	-0.344969
C	-2.512258	2.551747	-0.259909
C	-2.945031	0.411626	-1.434793
C	-1.377470	0.559586	0.472144
C	-1.537339	3.359579	-1.099737
C	-4.427363	0.184000	-1.199511
C	-1.172417	-0.926151	0.377317
C	-0.026193	-1.450308	-0.046293
C	0.370869	-2.877523	-0.112839
C	4.676687	-0.966246	-0.241111
C	2.341435	2.411436	0.796897
H	-3.532565	2.742722	-0.592952
H	-2.465204	2.860633	0.783405
H	-2.802502	0.999195	-2.345220
H	-2.440216	-0.536060	-1.615256
H	-0.509150	3.228521	-0.762010
H	-1.587475	3.079743	-2.153041
H	-1.777813	4.421104	-1.029000
H	-4.606857	-0.407790	-0.303210
H	-4.974820	1.122005	-1.102347
H	-4.852337	-0.353021	-2.048297
H	0.770112	-3.113062	-1.100180
H	1.151779	-3.095522	0.619744
H	-0.463297	-3.544461	0.086597
H	5.091883	0.028706	-0.405693
H	5.180980	-1.672656	-0.895495
H	4.843759	-1.262372	0.795027
H	1.509954	3.017434	0.443275
H	3.254068	3.003431	0.774480
H	2.150217	2.096128	1.820970

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	1.726919
P2	O3	1.617053
P2	O6	1.581536
P2	O7	1.474373
P2	O5	1.588722
O3	C15	1.380406
O4	C11	1.224938
O5	C17	1.433391
O6	C18	1.433993
N8	C9	1.458142
N8	C11	1.339004
N8	C10	1.456693
C9	H19	1.090145
C9	H20	1.089095
C9	C12	1.519332
C10	C13	1.518051
C10	H21	1.092899
C10	H22	1.088813
C11	C14	1.502815
C12	H23	1.090141
C12	H24	1.090995
C12	H25	1.090718
C13	H26	1.088939
C13	H28	1.090611
C13	H27	1.090414
C14	C15	1.329667
C15	C16	1.482912
C16	H30	1.092713
C16	H31	1.086469
C16	H29	1.090741
C17	H33	1.086989
C17	H34	1.090498
C17	H32	1.090598
C18	H36	1.088053
C18	H37	1.088443
C18	H35	1.087953

Solvation input


CPCM Dielectric	-0.03568772Eh
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	-1625.17706657	Eh
Nuclear Repulsion	1842.69224999	Eh
Electronic Energy	-3467.86931655	Eh
One Electron Energy	-5899.66177321	Eh
Two Electron Energy	2431.79245666	Eh
Potential Energy	-3245.28878522	Eh
Kinetic Energy	1620.11171865	Eh
Virial Ratio	2.00312654
Dispersion correction	-0.019428482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01779	3.87647	-0.14132
y	14.58433	-14.15164	0.43268
z	-11.41145	9.08059	-2.33086
μ [Debye]			6.03649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17706657	Eh
Final Single Point Energy	-1625.19649505
CPCM Dielectric	-0.03568772	Eh
Nuclear Repulsion	1842.69224999	Eh
Dispersion correction	-0.019428482	Eh

Report data

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