Phosphamidon_E_CONF110_water

Title:	Phosphamidon_E_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381110
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_E_CONF110_water
Cl	-2.452944	-1.696811	-1.309424
P	2.125789	-0.129370	-0.181678
O	0.901552	-0.863702	0.582459
O	-0.857837	1.236050	-1.364822
O	1.861119	1.387969	0.178671
O	3.361331	-0.464972	0.752680
O	2.241701	-0.486624	-1.610348
N	-1.842284	1.078136	0.668154
C	-2.004118	2.524593	0.774515
C	-2.409632	0.276051	1.746351
C	-1.269073	0.565915	-0.419795
C	-3.264654	3.028012	0.093899
C	-1.530488	0.210258	2.980415
C	-1.138134	-0.927667	-0.496848
C	-0.061347	-1.593190	-0.095155
C	0.237778	-3.038971	-0.219321
C	2.241776	2.448637	-0.713739
C	3.849834	-1.811350	0.861374
H	-2.030119	2.770730	1.835832
H	-1.121540	3.016646	0.366681
H	-3.377519	0.713095	1.998983
H	-2.620772	-0.728474	1.385680
H	-4.155280	2.554930	0.509380
H	-3.360102	4.103801	0.242597
H	-3.246250	2.839401	-0.979255
H	-0.574500	-0.264865	2.765265
H	-1.335124	1.201235	3.391473
H	-2.030326	-0.374327	3.752703
H	0.394018	-3.476687	0.768239
H	-0.561160	-3.585180	-0.712666
H	1.156379	-3.185418	-0.791866
H	1.779429	3.354399	-0.328782
H	1.884810	2.266372	-1.726815
H	3.324573	2.572415	-0.722744
H	4.123114	-2.214175	-0.113884
H	3.108028	-2.457868	1.330580
H	4.734719	-1.771246	1.491024

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	1.726438
P2	O3	1.619230
P2	O6	1.584998
P2	O5	1.581840
P2	O7	1.477215
O3	C15	1.385095
O4	C11	1.229338
O5	C17	1.437467
O6	C18	1.436379
N8	C11	1.332131
N8	C10	1.458675
N8	C9	1.459363
C9	H20	1.089674
C9	H19	1.089795
C9	C12	1.518427
C10	H22	1.087995
C10	H21	1.091621
C10	C13	1.516620
C11	C14	1.501289
C12	H25	1.089758
C12	H24	1.090203
C12	H23	1.090709
C13	H26	1.089011
C13	H27	1.090491
C13	H28	1.089957
C14	C15	1.328062
C15	C16	1.481613
C16	H31	1.092283
C16	H30	1.086294
C16	H29	1.091458
C17	H32	1.087364
C17	H34	1.089886
C17	H33	1.089481
C18	H37	1.086779
C18	H36	1.090145
C18	H35	1.089990

Solvation input


CPCM Dielectric	-0.04793697Eh
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	-1625.17203352	Eh
Nuclear Repulsion	1870.35721754	Eh
Electronic Energy	-3495.52925105	Eh
One Electron Energy	-5954.97314671	Eh
Two Electron Energy	2459.44389566	Eh
Potential Energy	-3245.26833756	Eh
Kinetic Energy	1620.09630404	Eh
Virial Ratio	2.00313298
Dispersion correction	-0.020634459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43458	2.23663	-0.19795
y	9.73798	-10.27334	-0.53535
z	15.32924	-12.19787	3.13137
μ [Debye]			8.09046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17203352	Eh
Final Single Point Energy	-1625.19266798
CPCM Dielectric	-0.04793697	Eh
Nuclear Repulsion	1870.35721754	Eh
Dispersion correction	-0.020634459	Eh

Report data

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