Phosphamidon_E_CONF115_octanol

Title:	Phosphamidon_E_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381144
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_CONF115_octanol
Cl	-2.622305	-1.812210	0.594083
P	2.208235	-0.599040	-0.630302
O	1.240462	-1.100499	0.555736
O	-0.578320	0.587244	2.237451
O	1.313815	0.560126	-1.254253
O	3.378905	0.072089	0.193592
O	2.706964	-1.619661	-1.567118
N	-1.595045	1.281055	0.343371
C	-1.662716	2.651551	0.839498
C	-2.030694	1.049277	-1.025537
C	-1.049645	0.347111	1.133004
C	-2.781635	2.889803	1.840089
C	-3.520027	1.258416	-1.232532
C	-1.058014	-1.073255	0.640112
C	0.047823	-1.769905	0.385897
C	0.166679	-3.202540	0.017763
C	1.665118	1.150577	-2.512286
C	3.185604	1.210923	1.044263
H	-0.701519	2.923610	1.279527
H	-1.799269	3.298722	-0.027041
H	-1.472818	1.728171	-1.675752
H	-1.748963	0.044274	-1.332538
H	-2.789522	3.940035	2.135072
H	-3.757975	2.656420	1.414624
H	-2.652321	2.295143	2.743510
H	-3.819271	2.289867	-1.043404
H	-3.777865	1.031496	-2.267707
H	-4.111269	0.607230	-0.589163
H	-0.786207	-3.720699	0.075144
H	0.551301	-3.316774	-0.997251
H	0.866494	-3.701358	0.690694
H	2.594828	1.715443	-2.435349
H	0.858265	1.830047	-2.774714
H	1.762802	0.394813	-3.291441
H	2.231208	1.184734	1.570465
H	3.254565	2.130067	0.463717
H	3.985937	1.192494	1.780275

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	1.730659
P2	O5	1.591530
P2	O7	1.472420
P2	O3	1.610817
P2	O6	1.581039
O3	C15	1.378165
O4	C11	1.224587
O5	C17	1.433420
O6	C18	1.434555
N8	C9	1.459103
N8	C11	1.339116
N8	C10	1.455136
C9	H19	1.091577
C9	H20	1.090122
C9	C12	1.519844
C10	H22	1.087958
C10	C13	1.518123
C10	H21	1.093116
C11	C14	1.503480
C12	H24	1.090288
C12	H25	1.089271
C12	H23	1.090901
C13	H28	1.089740
C13	H27	1.090670
C13	H26	1.090508
C14	C15	1.331474
C15	C16	1.483945
C16	H31	1.091511
C16	H30	1.091438
C16	H29	1.086174
C17	H32	1.090575
C17	H33	1.086996
C17	H34	1.089864
C18	H35	1.090159
C18	H37	1.087468
C18	H36	1.089319

Solvation input


CPCM Dielectric	-0.03580970Eh
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	-1625.17738784	Eh
Nuclear Repulsion	1865.31933749	Eh
Electronic Energy	-3490.49672534	Eh
One Electron Energy	-5943.43427277	Eh
Two Electron Energy	2452.93754743	Eh
Potential Energy	-3245.26329374	Eh
Kinetic Energy	1620.08590589	Eh
Virial Ratio	2.00314272
Dispersion correction	-0.020858439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23049	7.18755	-1.04294
y	21.16774	-18.90578	2.26196
z	-5.20097	3.61745	-1.58352
μ [Debye]			7.50228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17738784	Eh
Final Single Point Energy	-1625.19824628
CPCM Dielectric	-0.0358097	Eh
Nuclear Repulsion	1865.31933749	Eh
Dispersion correction	-0.020858439	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License