Phosphamidon_E_CONF68_gas

Title:	Phosphamidon_E_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381165
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_CONF68_gas
Cl	-1.938615	-2.018640	1.768023
P	2.066632	0.235673	-0.660267
O	0.547025	-0.305426	-0.729717
O	-0.956463	1.199215	1.817831
O	2.551910	-0.005994	0.836782
O	2.825661	-0.936867	-1.433118
O	2.194270	1.592771	-1.196919
N	-2.380728	0.989596	0.078704
C	-2.737773	2.399361	0.166098
C	-3.021122	0.188029	-0.946765
C	-1.453435	0.524418	0.936509
C	-1.704876	3.332702	-0.449228
C	-2.572259	0.523044	-2.360732
C	-1.040720	-0.915492	0.792372
C	-0.003038	-1.294762	0.052556
C	0.561617	-2.663899	-0.079889
C	2.420385	1.012730	1.835992
C	4.199170	-0.774834	-1.769418
H	-3.700392	2.520265	-0.334605
H	-2.892741	2.658966	1.213877
H	-2.835812	-0.864847	-0.744178
H	-4.102474	0.325600	-0.856902
H	-2.029707	4.367937	-0.339634
H	-0.738853	3.231327	0.040700
H	-1.562925	3.136868	-1.511006
H	-3.057966	-0.145621	-3.072062
H	-2.836586	1.542444	-2.641720
H	-1.494491	0.411026	-2.466242
H	0.669395	-2.931659	-1.130893
H	1.549524	-2.726349	0.378720
H	-0.076441	-3.398858	0.402329
H	3.106426	0.750106	2.637529
H	1.402683	1.044617	2.218807
H	2.689459	1.990745	1.437641
H	4.367795	0.153442	-2.315848
H	4.471536	-1.615349	-2.402983
H	4.828772	-0.786270	-0.878158

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	1.724832
P2	O3	1.614564
P2	O5	1.592185
P2	O7	1.464924
P2	O6	1.596331
O3	C15	1.375975
O4	C11	1.216166
O5	C17	1.433010
O6	C18	1.423334
N8	C9	1.456900
N8	C11	1.346140
N8	C10	1.450586
C9	H19	1.091768
C9	H20	1.090528
C9	C12	1.522047
C10	H22	1.093766
C10	C13	1.520860
C10	H21	1.088085
C11	C14	1.504809
C12	H24	1.087891
C12	H25	1.088978
C12	H23	1.090522
C13	H28	1.088698
C13	H26	1.090419
C13	H27	1.089954
C14	C15	1.329646
C15	C16	1.486914
C16	H30	1.090955
C16	H31	1.086194
C16	H29	1.089918
C17	H34	1.089770
C17	H32	1.087237
C17	H33	1.087787
C18	H37	1.091272
C18	H36	1.087223
C18	H35	1.090283

Total SCF energy

	Value	Units
Total Energy	-1625.15651912	Eh
Nuclear Repulsion	1860.54381537	Eh
Electronic Energy	-3485.70033449	Eh
One Electron Energy	-5933.83274684	Eh
Two Electron Energy	2448.13241234	Eh
Potential Energy	-3245.31641379	Eh
Kinetic Energy	1620.15989468	Eh
Virial Ratio	2.00308403
Dispersion correction	-0.020618293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77774	1.83165	0.05391
y	10.96482	-11.87510	-0.91028
z	-11.50199	10.89159	-0.61040
μ [Debye]			2.78916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15651912	Eh
Final Single Point Energy	-1625.17713741
Nuclear Repulsion	1860.54381537	Eh
Dispersion correction	-0.020618293	Eh

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