Phosphamidon_E_CONF10_gas

Title:	Phosphamidon_E_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381180
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_CONF10_gas
Cl	-2.392704	-2.110652	0.473858
P	1.841793	0.261355	-0.522729
O	1.331649	-0.824273	0.571890
O	-0.763138	0.779362	1.952190
O	2.852144	1.097303	0.369401
O	2.821896	-0.543653	-1.478611
O	0.772504	0.954453	-1.245345
N	-2.064460	1.046083	0.122100
C	-2.367858	2.415663	0.503103
C	-2.383581	0.669678	-1.244215
C	-1.247078	0.337957	0.927250
C	-1.289953	3.414736	0.107709
C	-3.867979	0.438933	-1.477241
C	-0.988026	-1.097792	0.552882
C	0.228354	-1.623612	0.415006
C	0.575054	-3.045377	0.143097
C	2.382235	2.021912	1.352256
C	3.978827	-1.225858	-1.013794
H	-3.314336	2.684133	0.030749
H	-2.535343	2.452424	1.578628
H	-2.015258	1.455290	-1.908812
H	-1.814911	-0.215946	-1.517012
H	-0.369827	3.228512	0.656276
H	-1.060209	3.366564	-0.956206
H	-1.621062	4.428454	0.336018
H	-4.254135	-0.344445	-0.828188
H	-4.456904	1.340240	-1.304383
H	-4.037986	0.137073	-2.510957
H	1.223565	-3.429526	0.932617
H	-0.300646	-3.683327	0.082463
H	1.122899	-3.127129	-0.798277
H	1.899502	2.874842	0.876204
H	3.258407	2.365551	1.896001
H	1.683852	1.553765	2.044313
H	4.752034	-0.524008	-0.702071
H	4.351812	-1.815892	-1.847634
H	3.751601	-1.896699	-0.183323

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	1.733566
P2	O6	1.588191
P2	O5	1.586037
P2	O7	1.464902
P2	O3	1.623892
O3	C15	1.371428
O4	C11	1.216363
O5	C17	1.428888
O6	C18	1.421249
N8	C9	1.453603
N8	C11	1.348266
N8	C10	1.452699
C9	C12	1.521960
C9	H20	1.089108
C9	H19	1.091336
C10	H22	1.087260
C10	C13	1.520191
C10	H21	1.092949
C11	C14	1.506199
C12	H23	1.087307
C12	H25	1.090588
C12	H24	1.089504
C13	H26	1.088149
C13	H28	1.090225
C13	H27	1.090443
C14	C15	1.332320
C15	C16	1.488473
C16	H30	1.085130
C16	H29	1.091549
C16	H31	1.092247
C17	H32	1.089562
C17	H33	1.086933
C17	H34	1.088964
C18	H36	1.087450
C18	H37	1.091486
C18	H35	1.089777

Total SCF energy

	Value	Units
Total Energy	-1625.15623352	Eh
Nuclear Repulsion	1885.87842233	Eh
Electronic Energy	-3511.03465585	Eh
One Electron Energy	-5984.75477925	Eh
Two Electron Energy	2473.72012340	Eh
Potential Energy	-3245.31489677	Eh
Kinetic Energy	1620.15866325	Eh
Virial Ratio	2.00308462
Dispersion correction	-0.021562288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42701	2.22843	0.80142
y	12.28489	-12.73035	-0.44547
z	-4.24724	3.92888	-0.31836
μ [Debye]			2.46708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15623352	Eh
Final Single Point Energy	-1625.17779581
Nuclear Repulsion	1885.87842233	Eh
Dispersion correction	-0.021562288	Eh

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