Phosphamidon_E_CONF107_octanol

Title:	Phosphamidon_E_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381149
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_CONF107_octanol
Cl	-1.817796	-2.206732	1.843572
P	1.836806	0.341854	-0.565978
O	0.529918	-0.564186	-0.844534
O	-1.130564	0.882057	1.976712
O	1.850422	0.441673	1.007627
O	3.092230	-0.595693	-0.840641
O	1.769984	1.576980	-1.367087
N	-2.133714	0.881303	-0.046719
C	-2.482458	2.292254	0.091352
C	-2.658311	0.182009	-1.210564
C	-1.432492	0.307858	0.937520
C	-1.328073	3.231258	-0.219151
C	-2.146741	0.720887	-2.535212
C	-1.005475	-1.124353	0.772567
C	0.004864	-1.518567	0.001620
C	0.601008	-2.872382	-0.114222
C	2.322731	1.593599	1.719427
C	3.479346	-0.909287	-2.184109
H	-3.313593	2.487059	-0.586390
H	-2.857818	2.475403	1.099109
H	-2.427999	-0.877458	-1.126358
H	-3.748751	0.260133	-1.183505
H	-1.666419	4.265157	-0.139167
H	-0.501166	3.100332	0.478451
H	-0.947883	3.081868	-1.229211
H	-2.473650	1.745539	-2.715139
H	-1.059860	0.694132	-2.594019
H	-2.542467	0.109130	-3.346846
H	1.624516	-2.877471	0.267261
H	0.036067	-3.616750	0.440057
H	0.637465	-3.181407	-1.160101
H	3.354857	1.432545	2.026952
H	1.694591	1.708719	2.598819
H	2.262868	2.498577	1.116453
H	4.409047	-1.468937	-2.119873
H	3.648654	-0.005708	-2.769854
H	2.727450	-1.526454	-2.677461

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	1.725822
P2	O3	1.614453
P2	O5	1.576827
P2	O7	1.473695
P2	O6	1.590762
O3	C15	1.379312
O4	C11	1.225065
O5	C17	1.434109
O6	C18	1.432866
N8	C9	1.459955
N8	C11	1.337639
N8	C10	1.455592
C9	H20	1.090877
C9	C12	1.520114
C9	H19	1.089986
C10	H22	1.093570
C10	C13	1.518811
C10	H21	1.087476
C11	C14	1.503589
C12	H24	1.089755
C12	H23	1.090790
C12	H25	1.089533
C13	H27	1.088800
C13	H28	1.090686
C13	H26	1.090484
C14	C15	1.330620
C15	C16	1.483786
C16	H29	1.092302
C16	H30	1.086493
C16	H31	1.091187
C17	H34	1.089103
C17	H32	1.088942
C17	H33	1.086804
C18	H35	1.087050
C18	H37	1.090706
C18	H36	1.090054

Solvation input


CPCM Dielectric	-0.03439579Eh
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	-1625.17605396	Eh
Nuclear Repulsion	1889.24735562	Eh
Electronic Energy	-3514.42340958	Eh
One Electron Energy	-5992.27145947	Eh
Two Electron Energy	2477.84804989	Eh
Potential Energy	-3245.27539143	Eh
Kinetic Energy	1620.09933747	Eh
Virial Ratio	2.00313358
Dispersion correction	-0.021820655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37349	0.65142	0.27793
y	12.05134	-13.21824	-1.16690
z	-14.71944	13.05428	-1.66515
μ [Debye]			5.21635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17605396	Eh
Final Single Point Energy	-1625.19787462
CPCM Dielectric	-0.03439579	Eh
Nuclear Repulsion	1889.24735562	Eh
Dispersion correction	-0.021820655	Eh

Report data

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