Phosphamidon_Z_CONF30_octanol

Title:	Phosphamidon_Z_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395916
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_CONF30_octanol
Cl	-0.322604	-1.578391	1.797118
P	2.252585	-0.046195	-0.394260
O	1.371409	0.571278	0.811092
O	-2.908098	0.635729	1.891691
O	2.938342	1.270779	-0.947252
O	3.446390	-0.761647	0.359118
O	1.473744	-0.861000	-1.346871
N	-2.960740	-0.495384	-0.069207
C	-4.409883	-0.350199	-0.167223
C	-2.267739	-1.169610	-1.160530
C	-2.335583	0.050829	0.982020
C	-4.869785	1.025701	-0.619809
C	-2.063987	-0.304191	-2.390427
C	-0.844179	-0.113770	1.039081
C	0.026100	0.800983	0.628306
C	-0.320032	2.103893	0.000627
C	3.823516	1.225133	-2.074946
C	3.342292	-2.108364	0.840645
H	-4.759109	-1.104625	-0.870659
H	-4.857708	-0.594827	0.796118
H	-1.305570	-1.537940	-0.813854
H	-2.850068	-2.055194	-1.419696
H	-5.958993	1.047568	-0.664123
H	-4.553775	1.808523	0.067877
H	-4.493502	1.272263	-1.612454
H	-1.497824	-0.859974	-3.138281
H	-3.009708	-0.010895	-2.846393
H	-1.505005	0.601026	-2.153341
H	0.141881	2.920737	0.557381
H	0.049859	2.157217	-1.025133
H	-1.392217	2.280801	-0.022411
H	4.759569	0.730754	-1.815194
H	4.029765	2.255795	-2.351333
H	3.364135	0.715904	-2.922062
H	2.946573	-2.113656	1.854985
H	4.347987	-2.521110	0.845369
H	2.712914	-2.723419	0.198604

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	1.729675
P2	O3	1.615741
P2	O7	1.475794
P2	O6	1.582599
P2	O5	1.584450
O3	C15	1.376965
O4	C11	1.223676
O5	C17	1.434333
O6	C18	1.433998
N8	C9	1.459692
N8	C10	1.458018
N8	C11	1.339495
C9	H19	1.089009
C9	H20	1.090145
C9	C12	1.519686
C10	C13	1.517601
C10	H22	1.091116
C10	H21	1.087024
C11	C14	1.501544
C12	H25	1.089828
C12	H23	1.090328
C12	H24	1.088846
C13	H27	1.090099
C13	H26	1.090285
C13	H28	1.089995
C14	C15	1.327740
C15	C16	1.487065
C16	H29	1.091134
C16	H30	1.091717
C16	H31	1.086926
C17	H34	1.089931
C17	H33	1.086827
C17	H32	1.089989
C18	H36	1.087108
C18	H35	1.088810
C18	H37	1.089324

Solvation input


CPCM Dielectric	-0.03340503Eh
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	-1625.17908212	Eh
Nuclear Repulsion	1842.06545880	Eh
Electronic Energy	-3467.24454092	Eh
One Electron Energy	-5897.56478798	Eh
Two Electron Energy	2430.32024706	Eh
Potential Energy	-3245.29418293	Eh
Kinetic Energy	1620.11510081	Eh
Virial Ratio	2.00312569
Dispersion correction	-0.020374396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68995	14.69554	1.00559
y	6.09814	-6.34364	-0.24551
z	-18.84733	16.69938	-2.14795
μ [Debye]			6.06057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17908212	Eh
Final Single Point Energy	-1625.19945651
CPCM Dielectric	-0.03340503	Eh
Nuclear Repulsion	1842.0654588	Eh
Dispersion correction	-0.020374396	Eh

Report data

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