Phosphamidon_Z_CONF16_water

Title:	Phosphamidon_Z_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395868
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_CONF16_water
Cl	-0.333535	-1.531445	1.380860
P	2.222929	-0.061910	-0.443215
O	1.432009	0.712783	0.731228
O	-2.817826	0.696743	1.938369
O	3.307575	1.048967	-0.780839
O	2.979683	-1.250200	0.278929
O	1.385749	-0.537131	-1.559777
N	-2.960837	-0.023880	-0.205622
C	-4.410429	0.138633	-0.238940
C	-2.340427	-0.567429	-1.408966
C	-2.292972	0.278655	0.909698
C	-5.149211	-1.093101	0.254220
C	-2.047742	0.484456	-2.461311
C	-0.809644	0.055843	0.888212
C	0.087156	0.997275	0.621677
C	-0.212608	2.399970	0.237220
C	4.269359	0.794809	-1.818162
C	3.797207	-1.049790	1.441551
H	-4.689832	1.013571	0.346296
H	-4.690034	0.355851	-1.269956
H	-1.427602	-1.101315	-1.154223
H	-3.021055	-1.320559	-1.809071
H	-4.922877	-1.303090	1.299419
H	-6.224734	-0.939235	0.167977
H	-4.890602	-1.973273	-0.335435
H	-1.304158	1.200523	-2.112685
H	-1.659627	0.007429	-3.360894
H	-2.946333	1.036008	-2.739528
H	0.242799	3.087889	0.951788
H	0.206419	2.621920	-0.746344
H	-1.280028	2.604424	0.206721
H	3.777023	0.550931	-2.759692
H	4.943113	-0.014978	-1.539376
H	4.842473	1.708845	-1.944247
H	3.174585	-0.887887	2.320128
H	4.480194	-0.210286	1.317301
H	4.376851	-1.958540	1.575881

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	1.728833
P2	O6	1.583099
P2	O7	1.474251
P2	O5	1.588866
P2	O3	1.614007
O3	C15	1.378973
O4	C11	1.228183
O5	C17	1.437242
O6	C18	1.435340
N8	C9	1.459054
N8	C10	1.458901
N8	C11	1.334732
C9	H20	1.090118
C9	H19	1.089075
C9	C12	1.518609
C10	H22	1.091120
C10	H21	1.087740
C10	C13	1.516429
C11	C14	1.500123
C12	H25	1.090539
C12	H23	1.089846
C12	H24	1.089891
C13	H26	1.089591
C13	H28	1.090449
C13	H27	1.089696
C14	C15	1.327247
C15	C16	1.484998
C16	H29	1.091437
C16	H30	1.091899
C16	H31	1.087252
C17	H32	1.090115
C17	H34	1.086195
C17	H33	1.089689
C18	H36	1.089347
C18	H37	1.086213
C18	H35	1.088930

Solvation input


CPCM Dielectric	-0.04582566Eh
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	-1625.17346234	Eh
Nuclear Repulsion	1841.98874389	Eh
Electronic Energy	-3467.16220623	Eh
One Electron Energy	-5897.76344423	Eh
Two Electron Energy	2430.60123799	Eh
Potential Energy	-3245.28392451	Eh
Kinetic Energy	1620.11046217	Eh
Virial Ratio	2.00312510
Dispersion correction	-0.019841610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.56593	13.21046	1.64453
y	6.94918	-6.29245	0.65674
z	-12.91940	11.40211	-1.51729
μ [Debye]			5.92732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17346234	Eh
Final Single Point Energy	-1625.19330395
CPCM Dielectric	-0.04582566	Eh
Nuclear Repulsion	1841.98874389	Eh
Dispersion correction	-0.019841610	Eh

Report data

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