Phosphamidon_Z_CONF63_water

Title:	Phosphamidon_Z_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395843
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_CONF63_water
Cl	-0.554916	-2.010452	1.174311
P	2.588845	-0.021498	0.287396
O	1.416971	0.113855	1.384198
O	-2.962344	0.218123	1.828766
O	1.869569	-0.275982	-1.103198
O	3.065643	1.485906	0.161761
O	3.587626	-1.018238	0.715888
N	-2.759103	0.090001	-0.423339
C	-4.168019	0.414532	-0.624165
C	-1.946182	-0.049179	-1.627714
C	-2.281524	0.037533	0.822705
C	-4.432291	1.909736	-0.606834
C	-2.077181	-1.406289	-2.293880
C	-0.833329	-0.315480	0.988396
C	0.148617	0.571351	1.100225
C	-0.014882	2.042137	0.960282
C	1.773474	-1.571170	-1.716674
C	4.085212	1.845195	-0.785172
H	-4.465424	-0.006566	-1.584240
H	-4.766688	-0.091051	0.132361
H	-2.253894	0.737362	-2.319168
H	-0.904119	0.151661	-1.391639
H	-5.488638	2.101594	-0.795666
H	-4.179227	2.351063	0.356893
H	-3.857479	2.422392	-1.379083
H	-1.739312	-2.208614	-1.638367
H	-3.106233	-1.616610	-2.587736
H	-1.465948	-1.428824	-3.196312
H	0.501675	2.558201	1.769921
H	0.402860	2.397014	0.016238
H	-1.060861	2.338426	0.991130
H	1.029270	-2.186232	-1.214147
H	2.734651	-2.082879	-1.711096
H	1.465562	-1.402835	-2.744995
H	3.724333	1.730448	-1.806648
H	4.983657	1.245023	-0.644662
H	4.323155	2.889565	-0.605417

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	1.727718
P2	O5	1.586150
P2	O7	1.474673
P2	O3	1.610771
P2	O6	1.585997
O3	C15	1.377921
O4	C11	1.228124
O5	C17	1.436349
O6	C18	1.437112
N8	C10	1.459702
N8	C11	1.335463
N8	C9	1.459690
C9	C12	1.518478
C9	H19	1.089733
C9	H20	1.089197
C10	H22	1.087181
C10	C13	1.517460
C10	H21	1.091532
C11	C14	1.499780
C12	H24	1.089762
C12	H25	1.090685
C12	H23	1.090108
C13	H26	1.089761
C13	H27	1.090658
C13	H28	1.090182
C14	C15	1.327853
C15	C16	1.486448
C16	H30	1.091634
C16	H29	1.090261
C16	H31	1.087571
C17	H33	1.088916
C17	H34	1.086550
C17	H32	1.088427
C18	H37	1.086111
C18	H35	1.089410
C18	H36	1.089565

Solvation input


CPCM Dielectric	-0.04981956Eh
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	-1625.17233287	Eh
Nuclear Repulsion	1848.61260298	Eh
Electronic Energy	-3473.78493585	Eh
One Electron Energy	-5909.52044854	Eh
Two Electron Energy	2435.73551269	Eh
Potential Energy	-3245.27277883	Eh
Kinetic Energy	1620.10044597	Eh
Virial Ratio	2.00313060
Dispersion correction	-0.021118482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84503	14.47566	-0.36937
y	12.56446	-10.95664	1.60781
z	-22.26836	17.91992	-4.34844
μ [Debye]			11.82152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17233287	Eh
Final Single Point Energy	-1625.19345135
CPCM Dielectric	-0.04981956	Eh
Nuclear Repulsion	1848.61260298	Eh
Dispersion correction	-0.021118482	Eh

Report data

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