Phosphamidon_E_CONF71_octanol

Title:	Phosphamidon_E_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381127
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_CONF71_octanol
Cl	-2.426687	-1.863004	-1.289816
P	2.163653	-0.099293	-0.190085
O	0.892072	-0.792777	0.532650
O	-1.319046	1.119526	-1.535806
O	1.659374	1.369413	-0.489761
O	3.098271	0.149596	1.064123
O	2.712072	-0.857065	-1.329982
N	-1.777929	1.043005	0.676995
C	-2.104030	2.464652	0.714755
C	-1.952633	0.306341	1.921185
C	-1.414369	0.495182	-0.486725
C	-0.893655	3.355106	0.934321
C	-3.393057	-0.109325	2.162360
C	-1.152912	-0.985744	-0.519576
C	-0.024952	-1.578560	-0.139440
C	0.339273	-3.013039	-0.242453
C	1.936863	2.019464	-1.738468
C	3.766485	-0.951260	1.694710
H	-2.618838	2.743286	-0.204258
H	-2.819106	2.609373	1.524913
H	-1.310007	-0.569524	1.935365
H	-1.602856	0.947891	2.732034
H	-0.332386	3.057876	1.821582
H	-0.218010	3.340625	0.080302
H	-1.219849	4.386102	1.078206
H	-3.477001	-0.616026	3.124424
H	-4.067504	0.747871	2.181814
H	-3.740391	-0.796823	1.390320
H	1.236432	-3.138942	-0.851043
H	0.558240	-3.414205	0.749108
H	-0.453552	-3.610496	-0.683127
H	2.984861	2.314376	-1.792005
H	1.314144	2.909477	-1.769925
H	1.692677	1.384362	-2.588623
H	4.350148	-1.527338	0.976416
H	3.053934	-1.608206	2.194599
H	4.437956	-0.526555	2.436364

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	1.727819
P2	O5	1.581518
P2	O6	1.583823
P2	O3	1.618698
P2	O7	1.474567
O3	C15	1.382061
O4	C11	1.224526
O5	C17	1.434864
O6	C18	1.433888
N8	C9	1.459057
N8	C11	1.336611
N8	C10	1.456435
C9	C12	1.518593
C9	H19	1.089610
C9	H20	1.090245
C10	H21	1.086420
C10	C13	1.518475
C10	H22	1.091516
C11	C14	1.504188
C12	H23	1.091146
C12	H25	1.090898
C12	H24	1.089061
C13	H27	1.090891
C13	H28	1.090569
C13	H26	1.090578
C14	C15	1.329747
C15	C16	1.483577
C16	H29	1.091388
C16	H30	1.091821
C16	H31	1.086149
C17	H32	1.090018
C17	H33	1.086688
C17	H34	1.088919
C18	H37	1.086875
C18	H35	1.090172
C18	H36	1.090503

Solvation input


CPCM Dielectric	-0.03390408Eh
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	-1625.17769306	Eh
Nuclear Repulsion	1872.01184892	Eh
Electronic Energy	-3497.18954198	Eh
One Electron Energy	-5957.61501867	Eh
Two Electron Energy	2460.42547669	Eh
Potential Energy	-3245.28489959	Eh
Kinetic Energy	1620.10720652	Eh
Virial Ratio	2.00312972
Dispersion correction	-0.020787464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07950	1.16967	0.09017
y	11.01954	-11.11053	-0.09099
z	15.54666	-12.64663	2.90003
μ [Debye]			7.37848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17769306	Eh
Final Single Point Energy	-1625.19848053
CPCM Dielectric	-0.03390408	Eh
Nuclear Repulsion	1872.01184892	Eh
Dispersion correction	-0.020787464	Eh

Report data

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