Phosphamidon_Z_CONF55_gas

Title:	Phosphamidon_Z_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395983
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_CONF55_gas
Cl	-0.048665	-0.306202	2.061136
P	2.499421	0.389895	-0.748749
O	1.506070	1.271651	0.169971
O	-2.763308	1.605780	1.173381
O	3.833993	0.474944	0.101733
O	1.889443	-1.074962	-0.515468
O	2.662881	0.776200	-2.152524
N	-2.747937	-0.320548	-0.016698
C	-4.197343	-0.327976	-0.132231
C	-2.027374	-1.431724	-0.612911
C	-2.156911	0.690858	0.658944
C	-4.878927	-1.015188	1.040679
C	-1.729448	-1.232987	-2.090322
C	-0.656674	0.629282	0.743895
C	0.153254	1.310955	-0.058122
C	-0.286748	2.201750	-1.169094
C	3.867514	0.234097	1.505640
C	2.186570	-2.112078	-1.444568
H	-4.551405	0.698114	-0.220644
H	-4.453178	-0.831229	-1.067123
H	-1.100469	-1.612332	-0.071868
H	-2.632420	-2.330732	-0.470690
H	-4.543786	-2.047184	1.153071
H	-4.674250	-0.486065	1.969820
H	-5.959327	-1.032808	0.894471
H	-2.638404	-1.063468	-2.668859
H	-1.066693	-0.382477	-2.246899
H	-1.238650	-2.116762	-2.499550
H	0.169411	1.905490	-2.114586
H	-1.367061	2.205494	-1.286972
H	0.028722	3.226265	-0.965518
H	3.366817	-0.697980	1.770818
H	3.403529	1.052975	2.054436
H	4.915814	0.165894	1.785146
H	1.879984	-1.843358	-2.454951
H	1.633650	-2.990503	-1.120098
H	3.251188	-2.351951	-1.452191

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	1.726247
P2	O7	1.465106
P2	O3	1.615019
P2	O5	1.584814
P2	O6	1.603839
O3	C15	1.372473
O4	C11	1.212207
O5	C17	1.424811
O6	C18	1.423770
N8	C11	1.352311
N8	C9	1.454022
N8	C10	1.452375
C9	H20	1.092126
C9	H19	1.089053
C9	C12	1.520702
C10	H22	1.092942
C10	C13	1.520197
C10	H21	1.088347
C11	C14	1.503901
C12	H23	1.090856
C12	H25	1.090390
C12	H24	1.088654
C13	H28	1.090600
C13	H26	1.090707
C13	H27	1.089554
C14	C15	1.328116
C15	C16	1.490428
C16	H29	1.090782
C16	H31	1.091144
C16	H30	1.086732
C17	H34	1.087064
C17	H32	1.090772
C17	H33	1.089505
C18	H37	1.091333
C18	H35	1.089532
C18	H36	1.087489

Total SCF energy

	Value	Units
Total Energy	-1625.15447826	Eh
Nuclear Repulsion	1856.77255798	Eh
Electronic Energy	-3481.92703624	Eh
One Electron Energy	-5925.61340122	Eh
Two Electron Energy	2443.68636498	Eh
Potential Energy	-3245.31902776	Eh
Kinetic Energy	1620.16454949	Eh
Virial Ratio	2.00307989
Dispersion correction	-0.021038659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.67085	17.48266	-0.18819
y	-10.94248	9.15252	-1.78996
z	-10.69009	10.51575	-0.17434
μ [Debye]			4.59619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15447826	Eh
Final Single Point Energy	-1625.17551692
Nuclear Repulsion	1856.77255798	Eh
Dispersion correction	-0.021038659	Eh

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