Phosphamidon_Z_CONF16_gas

Title:	Phosphamidon_Z_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395997
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_CONF16_gas
Cl	-0.309354	-1.494622	1.389874
P	2.213144	-0.007721	-0.470391
O	1.462131	0.749891	0.744017
O	-2.814922	0.839792	1.858050
O	3.381939	1.057140	-0.724158
O	2.927422	-1.252178	0.212924
O	1.386357	-0.367431	-1.625964
N	-2.910692	-0.053694	-0.220307
C	-4.355247	0.102950	-0.274642
C	-2.259250	-0.624167	-1.389077
C	-2.266827	0.333464	0.901082
C	-5.096172	-1.084549	0.320451
C	-2.010649	0.395000	-2.488447
C	-0.782232	0.096401	0.916741
C	0.119643	1.033413	0.654398
C	-0.185797	2.437050	0.266975
C	4.215572	0.893816	-1.867295
C	3.605856	-1.162846	1.458766
H	-4.635789	1.017463	0.246263
H	-4.635202	0.236506	-1.321334
H	-1.314071	-1.085769	-1.113629
H	-2.894246	-1.433496	-1.758333
H	-4.863887	-1.194564	1.378423
H	-6.173533	-0.945877	0.225542
H	-4.835117	-2.014380	-0.186452
H	-1.308030	1.157237	-2.155981
H	-1.572815	-0.092730	-3.358551
H	-2.930109	0.889077	-2.805356
H	0.322761	3.129712	0.938915
H	0.169648	2.641285	-0.745341
H	-1.249776	2.653539	0.309639
H	3.629755	0.866715	-2.786350
H	4.813551	-0.017503	-1.802763
H	4.884863	1.750139	-1.895487
H	2.898378	-1.034127	2.277723
H	4.326366	-0.343112	1.474218
H	4.139235	-2.100553	1.594409

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	1.725927
P2	O3	1.616411
P2	O6	1.589272
P2	O7	1.465714
P2	O5	1.601377
O3	C15	1.375024
O4	C11	1.213492
O5	C17	1.424212
O6	C18	1.421399
N8	C9	1.454039
N8	C10	1.454593
N8	C11	1.349802
C9	H19	1.089211
C9	H20	1.091685
C9	C12	1.520940
C10	H22	1.092970
C10	H21	1.087341
C10	C13	1.519578
C11	C14	1.503485
C12	H23	1.088744
C12	H24	1.090387
C12	H25	1.090727
C13	H26	1.088675
C13	H28	1.090848
C13	H27	1.089339
C14	C15	1.326723
C15	C16	1.487813
C16	H29	1.090832
C16	H30	1.092171
C16	H31	1.086618
C17	H34	1.087214
C17	H32	1.090219
C17	H33	1.091900
C18	H37	1.087284
C18	H35	1.089855
C18	H36	1.091484

Total SCF energy

	Value	Units
Total Energy	-1625.15489654	Eh
Nuclear Repulsion	1847.64405638	Eh
Electronic Energy	-3472.79895292	Eh
One Electron Energy	-5907.97872604	Eh
Two Electron Energy	2435.17977312	Eh
Potential Energy	-3245.32415520	Eh
Kinetic Energy	1620.16925866	Eh
Virial Ratio	2.00307723
Dispersion correction	-0.019992647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.95004	13.07278	1.12274
y	6.08322	-5.86137	0.22185
z	-12.70814	11.85436	-0.85378
μ [Debye]			3.62925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15489654	Eh
Final Single Point Energy	-1625.17488919
Nuclear Repulsion	1847.64405638	Eh
Dispersion correction	-0.019992647	Eh

Report data

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