Phosphamidon_Z_CONF112_gas

Title:	Phosphamidon_Z_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381079
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_CONF112_gas
Cl	-0.313380	-2.151727	0.106870
P	2.756551	-0.027398	-0.274800
O	1.345645	-0.080885	-1.065259
O	-1.855926	0.311727	1.884345
O	3.364040	1.306338	-0.900325
O	2.382125	0.456914	1.197793
O	3.553912	-1.250269	-0.394616
N	-3.086085	-0.167873	0.045835
C	-4.329619	0.156367	0.726813
C	-3.177334	-0.644649	-1.323039
C	-1.929571	-0.065571	0.731965
C	-4.897860	-1.025108	1.497970
C	-3.218992	0.478675	-2.346131
C	-0.677871	-0.466683	0.007169
C	0.181944	0.393233	-0.528912
C	-0.033983	1.864389	-0.624032
C	4.727294	1.633685	-0.654891
C	2.021750	-0.458299	2.235618
H	-4.158657	0.995873	1.399116
H	-5.041564	0.495746	-0.028139
H	-2.347776	-1.314870	-1.541125
H	-4.079487	-1.256209	-1.400793
H	-4.213228	-1.337543	2.284640
H	-5.845435	-0.754805	1.964463
H	-5.080996	-1.879176	0.844619
H	-2.287977	1.044824	-2.342705
H	-3.358798	0.074935	-3.348946
H	-4.037008	1.172894	-2.149896
H	-1.040641	2.150633	-0.329478
H	0.664689	2.397494	0.022656
H	0.137896	2.204624	-1.645826
H	5.389422	0.808989	-0.919076
H	4.887847	1.901636	0.390825
H	4.963047	2.493874	-1.276785
H	2.276045	-1.486738	1.981047
H	0.951921	-0.380871	2.424323
H	2.568947	-0.172409	3.131689

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	1.726895
P2	O6	1.594767
P2	O7	1.464771
P2	O3	1.618129
P2	O5	1.593479
O3	C15	1.366256
O4	C11	1.214807
O5	C17	1.423325
O6	C18	1.429883
N8	C11	1.348616
N8	C10	1.452397
N8	C9	1.454386
C9	H20	1.091786
C9	H19	1.089032
C9	C12	1.521008
C10	H22	1.092672
C10	H21	1.088542
C10	C13	1.519970
C11	C14	1.500991
C12	H23	1.088663
C12	H24	1.090219
C12	H25	1.090797
C13	H27	1.090041
C13	H26	1.089645
C13	H28	1.090687
C14	C15	1.328955
C15	C16	1.489957
C16	H30	1.091123
C16	H31	1.090580
C16	H29	1.087225
C17	H33	1.091374
C17	H34	1.087316
C17	H32	1.090106
C18	H35	1.089568
C18	H36	1.089100
C18	H37	1.088164

Total SCF energy

	Value	Units
Total Energy	-1625.15364306	Eh
Nuclear Repulsion	1831.45755426	Eh
Electronic Energy	-3456.61119733	Eh
One Electron Energy	-5875.32668716	Eh
Two Electron Energy	2418.71548983	Eh
Potential Energy	-3245.33210809	Eh
Kinetic Energy	1620.17846503	Eh
Virial Ratio	2.00307076
Dispersion correction	-0.020003884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.18847	20.09336	-1.09511
y	11.62341	-10.53405	1.08936
z	-0.58089	0.14160	-0.43929
μ [Debye]			4.08188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15364306	Eh
Final Single Point Energy	-1625.17364695
Nuclear Repulsion	1831.45755426	Eh
Dispersion correction	-0.020003884	Eh

Report data

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