Phosphamidon_Z_CONF187_water

Title:	Phosphamidon_Z_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395851
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_CONF187_water
Cl	-0.416488	-1.175669	1.767795
P	2.791219	0.787552	-0.455657
O	1.433474	0.422276	0.345588
O	-2.657407	1.507094	1.088682
O	3.822147	-0.085317	0.365855
O	2.702870	0.057155	-1.852628
O	3.067521	2.228838	-0.591147
N	-3.078382	-0.434400	0.006524
C	-4.507214	-0.147255	-0.055004
C	-2.618767	-1.594911	-0.747273
C	-2.266166	0.452898	0.592394
C	-4.887332	0.725823	-1.238068
C	-2.944752	-2.923073	-0.087734
C	-0.811373	0.106199	0.671860
C	0.151926	0.789429	0.055081
C	-0.085623	1.901891	-0.904833
C	4.209308	0.280657	1.699271
C	2.482538	-1.356453	-1.984653
H	-5.031414	-1.100716	-0.115448
H	-4.820752	0.315200	0.879641
H	-3.083582	-1.551614	-1.735028
H	-1.547519	-1.510871	-0.921355
H	-4.422240	1.709651	-1.179109
H	-4.595601	0.265233	-2.182708
H	-5.968049	0.867306	-1.259495
H	-2.481471	-3.010165	0.893643
H	-4.018903	-3.069406	0.027920
H	-2.570760	-3.736125	-0.710088
H	-1.146134	2.054559	-1.082608
H	0.331323	2.836835	-0.530250
H	0.371969	1.690158	-1.872613
H	3.390000	0.113051	2.397813
H	4.525294	1.322362	1.747316
H	5.045935	-0.357691	1.968763
H	1.665086	-1.699406	-1.350180
H	3.390234	-1.907303	-1.743147
H	2.221950	-1.533453	-3.024187

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	1.732107
P2	O3	1.618299
P2	O7	1.473773
P2	O5	1.581011
P2	O6	1.578865
O3	C15	1.364390
O4	C11	1.229106
O5	C17	1.435907
O6	C18	1.436755
N8	C9	1.458698
N8	C10	1.458164
N8	C11	1.337997
C9	H20	1.088913
C9	C12	1.518682
C9	H19	1.089737
C10	H21	1.092514
C10	H22	1.088549
C10	C13	1.518312
C11	C14	1.497644
C12	H24	1.090685
C12	H25	1.090149
C12	H23	1.089818
C13	H26	1.088722
C13	H27	1.090225
C13	H28	1.090068
C14	C15	1.332353
C15	C16	1.488434
C16	H31	1.091247
C16	H30	1.090081
C16	H29	1.086092
C17	H33	1.089635
C17	H34	1.086305
C17	H32	1.089641
C18	H35	1.090138
C18	H37	1.086216
C18	H36	1.088886

Solvation input


CPCM Dielectric	-0.04699255Eh
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	-1625.17277773	Eh
Nuclear Repulsion	1803.31969887	Eh
Electronic Energy	-3428.49247660	Eh
One Electron Energy	-5819.06719906	Eh
Two Electron Energy	2390.57472246	Eh
Potential Energy	-3245.27152047	Eh
Kinetic Energy	1620.09874274	Eh
Virial Ratio	2.00313193
Dispersion correction	-0.018843383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83800	19.24997	-0.58804
y	-7.54306	4.23463	-3.30843
z	-11.39486	10.05853	-1.33633
μ [Debye]			9.19179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17277773	Eh
Final Single Point Energy	-1625.19162112
CPCM Dielectric	-0.04699255	Eh
Nuclear Repulsion	1803.31969887	Eh
Dispersion correction	-0.018843383	Eh

Report data

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