Phosphamidon_Z_CONF141_water

Title:	Phosphamidon_Z_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395884
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_CONF141_water
Cl	-0.308025	-1.638725	0.942719
P	2.684471	0.388260	-0.221879
O	1.355018	-0.169858	-0.949862
O	-2.046086	1.343790	1.293047
O	2.384123	0.342436	1.336121
O	3.578997	-0.888770	-0.479828
O	3.171182	1.690035	-0.725765
N	-3.144065	-0.138591	-0.022944
C	-4.445205	0.432824	0.310190
C	-3.139837	-1.211893	-1.009712
C	-2.042540	0.406307	0.497629
C	-4.812526	1.603622	-0.584455
C	-3.589090	-2.548414	-0.446876
C	-0.722191	-0.187678	0.105612
C	0.126035	0.413131	-0.721989
C	-0.149318	1.665204	-1.475731
C	1.943713	1.495142	2.072193
C	4.970303	-0.877837	-0.116759
H	-5.187466	-0.358991	0.211732
H	-4.452214	0.730850	1.357543
H	-3.798970	-0.911162	-1.827015
H	-2.146176	-1.300108	-1.445037
H	-5.803716	1.973860	-0.322217
H	-4.107668	2.428132	-0.477216
H	-4.835859	1.308251	-1.634113
H	-2.928806	-2.891205	0.348781
H	-4.604765	-2.505094	-0.052199
H	-3.578428	-3.297709	-1.238575
H	-1.202171	1.938419	-1.450593
H	0.425203	2.501010	-1.069326
H	0.139868	1.540807	-2.520212
H	0.889404	1.695973	1.879815
H	2.535187	2.376577	1.827515
H	2.075877	1.258451	3.124633
H	5.085580	-0.889726	0.967049
H	5.482238	-0.009292	-0.530879
H	5.406470	-1.781124	-0.534503

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	1.725636
P2	O5	1.587348
P2	O3	1.615209
P2	O6	1.580354
P2	O7	1.478312
O3	C15	1.379203
O4	C11	1.229462
O5	C17	1.436835
O6	C18	1.437940
N8	C11	1.334641
N8	C10	1.457980
N8	C9	1.459609
C9	H20	1.088952
C9	C12	1.518579
C9	H19	1.089778
C10	C13	1.518190
C10	H22	1.088417
C10	H21	1.092190
C11	C14	1.499939
C12	H23	1.090093
C12	H24	1.090019
C12	H25	1.090674
C13	H27	1.090524
C13	H26	1.089289
C13	H28	1.090112
C14	C15	1.328677
C15	C16	1.487156
C16	H30	1.092617
C16	H31	1.090891
C16	H29	1.088016
C17	H33	1.089328
C17	H34	1.086793
C17	H32	1.090371
C18	H35	1.089986
C18	H37	1.086591
C18	H36	1.089928

Solvation input


CPCM Dielectric	-0.04225996Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17097147	Eh
Nuclear Repulsion	1823.23700658	Eh
Electronic Energy	-3448.40797804	Eh
One Electron Energy	-5859.86890959	Eh
Two Electron Energy	2411.46093155	Eh
Potential Energy	-3245.26260209	Eh
Kinetic Energy	1620.09163062	Eh
Virial Ratio	2.00313522
Dispersion correction	-0.019476248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21228	19.93619	-1.27609
y	5.08200	-6.21990	-1.13790
z	-4.96468	4.31996	-0.64471
μ [Debye]			4.64453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17097147	Eh
Final Single Point Energy	-1625.19044772
CPCM Dielectric	-0.04225996	Eh
Nuclear Repulsion	1823.23700658	Eh
Dispersion correction	-0.019476248	Eh

Report data

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