Phosphamidon_Z_CONF163_octanol

Title:	Phosphamidon_Z_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395938
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_CONF163_octanol
Cl	-0.360063	-1.388795	1.701098
P	2.682471	0.796586	-0.228891
O	1.431091	0.643468	0.776239
O	-2.784126	1.178940	1.475818
O	3.765899	-0.114248	0.473336
O	2.114594	0.019556	-1.495678
O	3.187628	2.159685	-0.463339
N	-2.965586	-0.438825	-0.093045
C	-4.398017	-0.204324	-0.230927
C	-2.363205	-1.366372	-1.040843
C	-2.274183	0.317935	0.769916
C	-4.712594	0.946390	-1.172002
C	-2.652768	-2.824301	-0.729687
C	-0.798589	0.065965	0.874073
C	0.128250	0.932895	0.472740
C	-0.144976	2.208939	-0.242510
C	3.510285	-1.468373	0.872345
C	2.780131	0.095302	-2.763323
H	-4.849316	-1.123290	-0.604993
H	-4.831494	-0.025577	0.752419
H	-2.742048	-1.119827	-2.035890
H	-1.288855	-1.195014	-1.082237
H	-4.288960	0.776966	-2.163267
H	-5.792403	1.048138	-1.287529
H	-4.328852	1.893912	-0.794364
H	-3.719812	-3.047305	-0.765185
H	-2.164743	-3.459242	-1.469988
H	-2.279803	-3.107122	0.253869
H	0.259177	2.192001	-1.256622
H	-1.209745	2.407876	-0.324594
H	0.312329	3.046323	0.286602
H	4.479357	-1.946514	0.990729
H	2.938251	-2.016427	0.123677
H	2.981672	-1.491280	1.823996
H	2.140578	-0.409739	-3.481029
H	3.743802	-0.410911	-2.727721
H	2.923357	1.128599	-3.076824

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	1.729914
P2	O3	1.612353
P2	O7	1.472477
P2	O5	1.580050
P2	O6	1.590915
O3	C15	1.368676
O4	C11	1.224610
O5	C17	1.434643
O6	C18	1.433737
N8	C9	1.458033
N8	C10	1.456546
N8	C11	1.339935
C9	H20	1.089414
C9	C12	1.519448
C9	H19	1.089998
C10	H21	1.092898
C10	H22	1.088717
C10	C13	1.518625
C11	C14	1.500572
C12	H25	1.089801
C12	H24	1.090728
C12	H23	1.091227
C13	H26	1.090676
C13	H28	1.089253
C13	H27	1.090580
C14	C15	1.331040
C15	C16	1.488127
C16	H29	1.091810
C16	H31	1.091008
C16	H30	1.086300
C17	H32	1.087076
C17	H34	1.088851
C17	H33	1.089995
C18	H37	1.089265
C18	H35	1.085908
C18	H36	1.089119

Solvation input


CPCM Dielectric	-0.03746655Eh
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	-1625.17937257	Eh
Nuclear Repulsion	1817.92161794	Eh
Electronic Energy	-3443.10099051	Eh
One Electron Energy	-5848.25997164	Eh
Two Electron Energy	2405.15898113	Eh
Potential Energy	-3245.28044184	Eh
Kinetic Energy	1620.10106928	Eh
Virial Ratio	2.00313456
Dispersion correction	-0.019254248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.60146	18.04226	-0.55920
y	-5.69789	2.93400	-2.76389
z	-18.33039	15.59302	-2.73737
μ [Debye]			9.98930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17937257	Eh
Final Single Point Energy	-1625.19862681
CPCM Dielectric	-0.03746655	Eh
Nuclear Repulsion	1817.92161794	Eh
Dispersion correction	-0.019254248	Eh

Report data

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