Phosphamidon_Z_CONF135_water

Title:	Phosphamidon_Z_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395890
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_CONF135_water
Cl	-0.366908	1.584470	1.549802
P	2.590221	-0.539754	-0.137716
O	1.459614	-0.595076	1.013250
O	-2.882381	-0.723391	1.681741
O	1.838436	0.335577	-1.230402
O	3.712179	0.338274	0.544594
O	3.128028	-1.835003	-0.596547
N	-2.782422	0.173047	-0.396941
C	-4.210277	-0.021437	-0.625101
C	-2.031997	0.819177	-1.469088
C	-2.247011	-0.211011	0.764238
C	-5.058207	1.115067	-0.082742
C	-1.597757	-0.136454	-2.563683
C	-0.775297	0.022746	0.932830
C	0.149940	-0.904701	0.718548
C	-0.106878	-2.279167	0.211809
C	2.231386	0.284771	-2.611436
C	3.476401	1.666555	1.039887
H	-4.355250	-0.115008	-1.701314
H	-4.519233	-0.971150	-0.190238
H	-2.672469	1.599839	-1.883001
H	-1.164885	1.334443	-1.061782
H	-6.106859	0.941698	-0.325055
H	-4.974225	1.196288	1.000676
H	-4.769544	2.070744	-0.521854
H	-0.910444	-0.892349	-2.184388
H	-2.449334	-0.647254	-3.014532
H	-1.088228	0.417663	-3.352297
H	0.297212	-2.414021	-0.793412
H	0.371840	-3.011808	0.862569
H	-1.168753	-2.507582	0.171245
H	2.038941	-0.700438	-3.032504
H	3.283814	0.538473	-2.733637
H	1.627190	1.022736	-3.130723
H	2.991312	1.629827	2.013577
H	2.872670	2.255807	0.350811
H	4.450357	2.136904	1.141555

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	1.728126
P2	O5	1.589134
P2	O3	1.614328
P2	O7	1.475612
P2	O6	1.579642
O3	C15	1.377666
O4	C11	1.228023
O5	C17	1.436748
O6	C18	1.437093
N8	C10	1.459493
N8	C9	1.458990
N8	C11	1.335104
C9	H20	1.089272
C9	H19	1.089957
C9	C12	1.518150
C10	H22	1.087787
C10	H21	1.091312
C10	C13	1.516553
C11	C14	1.499669
C12	H25	1.090626
C12	H24	1.089699
C12	H23	1.090158
C13	H26	1.089789
C13	H27	1.090580
C13	H28	1.090219
C14	C15	1.327456
C15	C16	1.487245
C16	H30	1.090606
C16	H29	1.091762
C16	H31	1.086921
C17	H32	1.088563
C17	H33	1.089451
C17	H34	1.085958
C18	H35	1.088454
C18	H37	1.086349
C18	H36	1.089282

Solvation input


CPCM Dielectric	-0.04868913Eh
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	-1625.17418416	Eh
Nuclear Repulsion	1851.15625269	Eh
Electronic Energy	-3476.33043685	Eh
One Electron Energy	-5914.59756969	Eh
Two Electron Energy	2438.26713284	Eh
Potential Energy	-3245.27720494	Eh
Kinetic Energy	1620.10302078	Eh
Virial Ratio	2.00313015
Dispersion correction	-0.021254528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27522	16.69623	-0.57898
y	1.42102	0.80947	2.23049
z	-19.44397	16.43746	-3.00650
μ [Debye]			9.62847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17418416	Eh
Final Single Point Energy	-1625.19543869
CPCM Dielectric	-0.04868913	Eh
Nuclear Repulsion	1851.15625269	Eh
Dispersion correction	-0.021254528	Eh

Report data

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