Phosphamidon_E_CONF101_water

Title:	Phosphamidon_E_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381116
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_CONF101_water
Cl	-2.269976	-2.332516	1.148477
P	2.215297	-0.164633	-0.749828
O	0.628180	-0.239623	-0.432991
O	-0.921953	0.633664	2.195751
O	2.453044	1.392140	-0.597536
O	2.954807	-0.794822	0.494739
O	2.614668	-0.790684	-2.023373
N	-2.313049	1.024975	0.455437
C	-2.549319	2.398261	0.893605
C	-2.962044	0.592657	-0.776787
C	-1.460966	0.268893	1.153108
C	-1.413977	3.357608	0.573390
C	-2.376708	1.204244	-2.035637
C	-1.173163	-1.107458	0.628012
C	-0.098699	-1.365327	-0.113311
C	0.342015	-2.677947	-0.646144
C	2.066857	2.305506	-1.637436
C	2.817746	-0.297858	1.837334
H	-3.464982	2.733922	0.407631
H	-2.750575	2.400193	1.965489
H	-2.922147	-0.491416	-0.847283
H	-4.019427	0.850626	-0.696871
H	-0.485376	3.075200	1.067660
H	-1.225156	3.416311	-0.498207
H	-1.680262	4.357154	0.918733
H	-2.912738	0.818444	-2.902958
H	-2.472626	2.289690	-2.048458
H	-1.322816	0.950289	-2.151683
H	0.470209	-2.629715	-1.727558
H	1.291115	-2.990697	-0.207062
H	-0.388529	-3.451550	-0.428111
H	0.988346	2.286511	-1.796596
H	2.581201	2.074591	-2.569223
H	2.358078	3.296801	-1.302876
H	3.232772	-1.058743	2.492077
H	1.774841	-0.131566	2.104649
H	3.379287	0.626751	1.959477

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	1.724717
P2	O3	1.620170
P2	O5	1.582169
P2	O7	1.474230
P2	O6	1.578911
O3	C15	1.377591
O4	C11	1.229104
O5	C17	1.436931
O6	C18	1.438166
N8	C9	1.460729
N8	C11	1.335833
N8	C10	1.458242
C9	C12	1.520489
C9	H20	1.090616
C9	H19	1.089623
C10	H22	1.091326
C10	H21	1.087095
C10	C13	1.517023
C11	C14	1.500966
C12	H23	1.089200
C12	H25	1.090533
C12	H24	1.089688
C13	H27	1.089751
C13	H26	1.090145
C13	H28	1.090251
C14	C15	1.330612
C15	C16	1.483614
C16	H30	1.091511
C16	H29	1.090053
C16	H31	1.086137
C17	H34	1.086005
C17	H32	1.090357
C17	H33	1.089081
C18	H35	1.086223
C18	H37	1.088645
C18	H36	1.089386

Solvation input


CPCM Dielectric	-0.04238736Eh
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	-1625.17132072	Eh
Nuclear Repulsion	1862.27657998	Eh
Electronic Energy	-3487.44790070	Eh
One Electron Energy	-5937.30955872	Eh
Two Electron Energy	2449.86165802	Eh
Potential Energy	-3245.26031704	Eh
Kinetic Energy	1620.08899632	Eh
Virial Ratio	2.00313706
Dispersion correction	-0.021207043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.40846	3.89152	-1.51694
y	20.33300	-18.86275	1.47025
z	-7.28480	6.50163	-0.78317
μ [Debye]			5.72672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17132072	Eh
Final Single Point Energy	-1625.19252776
CPCM Dielectric	-0.04238736	Eh
Nuclear Repulsion	1862.27657998	Eh
Dispersion correction	-0.021207043	Eh

Report data

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