Phosphamidon_Z_CONF65_gas

Title:	Phosphamidon_Z_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395982
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_CONF65_gas
Cl	-0.659369	-1.912898	1.063082
P	2.546708	-0.150023	0.173814
O	1.449186	0.115294	1.318116
O	-2.928390	0.571346	1.728018
O	1.786498	-0.928610	-1.001551
O	2.687734	1.313234	-0.452052
O	3.755525	-0.797760	0.684760
N	-2.697300	0.302451	-0.507960
C	-4.068988	0.717630	-0.752631
C	-1.904617	-0.088712	-1.661023
C	-2.254363	0.262064	0.768780
C	-5.057102	-0.432508	-0.641938
C	-1.215225	1.079597	-2.346594
C	-0.834419	-0.200163	0.945547
C	0.196352	0.625140	1.090635
C	0.082134	2.111666	1.136430
C	2.010797	-2.326389	-1.181717
C	3.691591	1.559601	-1.430609
H	-4.333222	1.506477	-0.049559
H	-4.108315	1.158125	-1.751038
H	-1.163045	-0.831412	-1.374733
H	-2.573363	-0.593568	-2.362503
H	-4.810670	-1.240506	-1.332134
H	-5.065508	-0.837115	0.368644
H	-6.065871	-0.091619	-0.876482
H	-1.926641	1.847828	-2.651503
H	-0.478807	1.539147	-1.688562
H	-0.691856	0.736400	-3.239123
H	0.494070	2.476184	2.078781
H	0.640422	2.586443	0.330761
H	-0.952415	2.438943	1.083300
H	3.062338	-2.536268	-1.373341
H	1.419470	-2.626480	-2.043193
H	1.687564	-2.901564	-0.315411
H	3.685333	2.628464	-1.629167
H	3.479112	1.027117	-2.359318
H	4.678281	1.270728	-1.067782

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	1.725665
P2	O7	1.463512
P2	O3	1.607599
P2	O5	1.601749
P2	O6	1.597723
O3	C15	1.371599
O4	C11	1.212479
O5	C17	1.427080
O6	C18	1.423376
N8	C9	1.453879
N8	C11	1.351995
N8	C10	1.452897
C9	H19	1.089224
C9	H20	1.091970
C9	C12	1.520342
C10	H21	1.087885
C10	H22	1.092783
C10	C13	1.519939
C11	C14	1.503709
C12	H25	1.090335
C12	H24	1.088602
C12	H23	1.090853
C13	H28	1.090095
C13	H26	1.090532
C13	H27	1.089268
C14	C15	1.328407
C15	C16	1.491611
C16	H29	1.091142
C16	H30	1.089129
C16	H31	1.086381
C17	H34	1.088941
C17	H32	1.089269
C17	H33	1.087135
C18	H36	1.091415
C18	H37	1.090251
C18	H35	1.087167

Total SCF energy

	Value	Units
Total Energy	-1625.15334471	Eh
Nuclear Repulsion	1860.24692324	Eh
Electronic Energy	-3485.40026795	Eh
One Electron Energy	-5932.50703333	Eh
Two Electron Energy	2447.10676538	Eh
Potential Energy	-3245.32518060	Eh
Kinetic Energy	1620.17183589	Eh
Virial Ratio	2.00307468
Dispersion correction	-0.020851797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53653	13.31744	-0.21909
y	10.66022	-10.09841	0.56182
z	-20.71136	18.17872	-2.53264
μ [Debye]			6.61743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15334471	Eh
Final Single Point Energy	-1625.17419651
Nuclear Repulsion	1860.24692324	Eh
Dispersion correction	-0.020851797	Eh

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