Phosphamidon_Z_CONF184_water

Title:	Phosphamidon_Z_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395853
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_CONF184_water
Cl	-0.477136	-1.469052	1.594175
P	2.789763	0.848032	-0.060852
O	1.402386	0.014696	0.014862
O	-2.527118	1.355802	1.290623
O	3.797116	-0.234674	0.502808
O	3.178412	0.948052	-1.587867
O	2.747438	2.170513	0.589263
N	-3.153320	-0.363130	-0.040998
C	-4.548355	0.064223	-0.022789
C	-2.822161	-1.456955	-0.946623
C	-2.248685	0.359246	0.628035
C	-4.845435	1.149461	-1.043214
C	-3.252527	-2.821014	-0.440097
C	-0.824299	-0.106724	0.587767
C	0.136924	0.523701	-0.082526
C	-0.098035	1.680913	-0.989521
C	3.741163	-0.663574	1.873627
C	3.247269	-0.193174	-2.457325
H	-5.162932	-0.812596	-0.224373
H	-4.809840	0.396612	0.980863
H	-3.304087	-1.249470	-1.904659
H	-1.752355	-1.449872	-1.144658
H	-5.905319	1.402843	-1.014439
H	-4.278803	2.058585	-0.843052
H	-4.612022	0.816852	-2.055364
H	-2.760074	-3.074581	0.497823
H	-4.330396	-2.879840	-0.286928
H	-2.986263	-3.579623	-1.176139
H	-1.158466	1.851048	-1.157193
H	0.325417	2.600111	-0.583899
H	0.360020	1.497259	-1.962442
H	2.829942	-1.229238	2.064976
H	3.795238	0.185883	2.553338
H	4.602635	-1.305189	2.033845
H	2.349886	-0.807028	-2.386334
H	4.123873	-0.797628	-2.229698
H	3.331303	0.193424	-3.468849

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	1.728964
P2	O7	1.474245
P2	O6	1.578869
P2	O5	1.582632
P2	O3	1.620184
O3	C15	1.367466
O4	C11	1.228687
O5	C17	1.437439
O6	C18	1.436348
N8	C9	1.459138
N8	C10	1.458176
N8	C11	1.337085
C9	H20	1.089116
C9	C12	1.518968
C9	H19	1.089565
C10	C13	1.517379
C10	H22	1.088004
C10	H21	1.092307
C11	C14	1.499208
C12	H24	1.089790
C12	H25	1.090669
C12	H23	1.090131
C13	H27	1.090286
C13	H26	1.089266
C13	H28	1.090019
C14	C15	1.330668
C15	C16	1.488954
C16	H30	1.090305
C16	H31	1.090926
C16	H29	1.087002
C17	H33	1.089270
C17	H34	1.086036
C17	H32	1.089456
C18	H36	1.088859
C18	H35	1.089565
C18	H37	1.086140

Solvation input


CPCM Dielectric	-0.04914744Eh
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	-1625.17346002	Eh
Nuclear Repulsion	1797.46672329	Eh
Electronic Energy	-3422.64018331	Eh
One Electron Energy	-5807.65017333	Eh
Two Electron Energy	2385.00999003	Eh
Potential Energy	-3245.26422089	Eh
Kinetic Energy	1620.09076086	Eh
Virial Ratio	2.00313729
Dispersion correction	-0.018872458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.15527	19.55949	-0.59578
y	-5.22321	2.03916	-3.18405
z	-14.65847	11.92698	-2.73149
μ [Debye]			10.77019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17346002	Eh
Final Single Point Energy	-1625.19233248
CPCM Dielectric	-0.04914744	Eh
Nuclear Repulsion	1797.46672329	Eh
Dispersion correction	-0.018872458	Eh

Report data

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