Phosphamidon_Z_CONF10_gas

Title:	Phosphamidon_Z_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381081
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_CONF10_gas
Cl	-0.103567	-1.420421	1.729085
P	2.211366	-0.178417	-0.558215
O	1.486917	0.765471	0.555956
O	-2.746133	0.761200	1.937256
O	3.436357	0.744121	-1.002169
O	2.953712	-1.305326	0.259883
O	1.301247	-0.652968	-1.604660
N	-2.843585	-0.366700	-0.022956
C	-4.293084	-0.241086	-0.060200
C	-2.190961	-1.063763	-1.120316
C	-2.192709	0.180941	1.026460
C	-4.784983	1.132053	-0.495414
C	-2.183966	-0.287338	-2.427154
C	-0.696929	0.033035	1.015937
C	0.126506	0.948731	0.523490
C	-0.302883	2.231025	-0.099341
C	3.207039	1.895875	-1.801785
C	3.687574	-1.050688	1.452309
H	-4.664959	-1.004761	-0.745512
H	-4.694901	-0.477266	0.925973
H	-1.164816	-1.300624	-0.854241
H	-2.699552	-2.021565	-1.259780
H	-5.875124	1.144692	-0.523907
H	-4.464585	1.902095	0.203658
H	-4.423750	1.393748	-1.489576
H	-3.189265	-0.107630	-2.809431
H	-1.686364	0.674362	-2.306858
H	-1.633967	-0.848232	-3.181663
H	0.198314	3.071604	0.383518
H	-0.037961	2.247895	-1.159310
H	-1.374234	2.393882	-0.014604
H	2.681719	2.671123	-1.239984
H	2.636330	1.652748	-2.699196
H	4.180716	2.279386	-2.096787
H	3.029664	-0.705305	2.249628
H	4.479050	-0.318372	1.289171
H	4.137720	-1.994648	1.747975

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	1.724295
P2	O3	1.630070
P2	O6	1.578064
P2	O7	1.465798
P2	O5	1.596488
O3	C15	1.373083
O4	C11	1.213478
O5	C17	1.420743
O6	C18	1.423121
N8	C9	1.455408
N8	C10	1.454652
N8	C11	1.350861
C9	H20	1.090768
C9	H19	1.091395
C9	C12	1.522132
C10	H21	1.086219
C10	C13	1.520102
C10	H22	1.093389
C11	C14	1.503112
C12	H25	1.089647
C12	H23	1.090587
C12	H24	1.088265
C13	H26	1.090439
C13	H28	1.089213
C13	H27	1.089470
C14	C15	1.326291
C15	C16	1.488815
C16	H30	1.092704
C16	H29	1.091295
C16	H31	1.086966
C17	H34	1.087269
C17	H32	1.092058
C17	H33	1.090947
C18	H36	1.090566
C18	H37	1.086789
C18	H35	1.089886

Total SCF energy

	Value	Units
Total Energy	-1625.15470844	Eh
Nuclear Repulsion	1860.29049001	Eh
Electronic Energy	-3485.44519845	Eh
One Electron Energy	-5933.03956170	Eh
Two Electron Energy	2447.59436325	Eh
Potential Energy	-3245.32803896	Eh
Kinetic Energy	1620.17333053	Eh
Virial Ratio	2.00307460
Dispersion correction	-0.021113105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.29833	16.03943	0.74110
y	12.05759	-11.35109	0.70650
z	-15.00498	14.18116	-0.82382
μ [Debye]			3.34036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15470844	Eh
Final Single Point Energy	-1625.17582154
Nuclear Repulsion	1860.29049001	Eh
Dispersion correction	-0.021113105	Eh

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