Phosphamidon_E_CONF110_octanol

Title:	Phosphamidon_E_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381146
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_CONF110_octanol
Cl	-2.509760	-1.553527	-1.505884
P	2.154754	-0.195694	-0.203614
O	0.848492	-0.894818	0.444717
O	-1.033771	1.360629	-1.412202
O	1.800705	1.341338	-0.100466
O	3.197612	-0.351168	0.981164
O	2.533180	-0.719527	-1.528970
N	-1.787051	1.081251	0.703534
C	-1.959709	2.516836	0.885971
C	-2.283013	0.224798	1.771884
C	-1.324905	0.635873	-0.469434
C	-3.283253	3.023415	0.337950
C	-1.359196	0.158217	2.974638
C	-1.187475	-0.849482	-0.644927
C	-0.114069	-1.551814	-0.296977
C	0.156440	-2.990997	-0.531395
C	2.244084	2.307894	-1.062685
C	3.700833	-1.643755	1.341524
H	-1.895811	2.723089	1.954551
H	-1.125435	3.041880	0.421897
H	-3.260601	0.608115	2.074074
H	-2.460995	-0.777136	1.386032
H	-4.128100	2.512566	0.802473
H	-3.388265	4.089272	0.544251
H	-3.351669	2.884259	-0.740673
H	-0.399908	-0.289626	2.719519
H	-1.170508	1.145026	3.399521
H	-1.817134	-0.450002	3.755248
H	0.329507	-3.500149	0.418699
H	-0.666255	-3.488434	-1.037280
H	1.054090	-3.116838	-1.139577
H	1.443366	3.031838	-1.190450
H	2.467805	1.853747	-2.026912
H	3.132924	2.812275	-0.686357
H	4.099457	-2.174852	0.476687
H	2.923418	-2.246400	1.812460
H	4.503080	-1.480088	2.056566

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	1.727821
P2	O7	1.474509
P2	O5	1.580651
P2	O6	1.586009
P2	O3	1.617228
O3	C15	1.381404
O4	C11	1.224272
O5	C17	1.434113
O6	C18	1.433134
N8	C11	1.337084
N8	C10	1.456318
N8	C9	1.457394
C9	H19	1.090177
C9	H20	1.089518
C9	C12	1.519447
C10	H22	1.088316
C10	H21	1.092671
C10	C13	1.518054
C11	C14	1.501987
C12	H24	1.090706
C12	H25	1.089712
C12	H23	1.091107
C13	H27	1.090835
C13	H28	1.090408
C13	H26	1.088982
C14	C15	1.329112
C15	C16	1.483029
C16	H30	1.086366
C16	H29	1.091726
C16	H31	1.091557
C17	H33	1.089052
C17	H32	1.087000
C17	H34	1.089064
C18	H35	1.090371
C18	H36	1.090567
C18	H37	1.087047

Solvation input


CPCM Dielectric	-0.03439762Eh
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	-1625.17752560	Eh
Nuclear Repulsion	1865.86426611	Eh
Electronic Energy	-3491.04179171	Eh
One Electron Energy	-5945.48432373	Eh
Two Electron Energy	2454.44253202	Eh
Potential Energy	-3245.28281509	Eh
Kinetic Energy	1620.10528949	Eh
Virial Ratio	2.00313081
Dispersion correction	-0.020393456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01998	1.89156	-0.12842
y	9.27213	-9.73983	-0.46770
z	16.71886	-13.81137	2.90749
μ [Debye]			7.49238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1775256	Eh
Final Single Point Energy	-1625.19791906
CPCM Dielectric	-0.03439762	Eh
Nuclear Repulsion	1865.86426611	Eh
Dispersion correction	-0.020393456	Eh

Report data

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