Phosphamidon_Z_CONF3_gas

Title:	Phosphamidon_Z_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395985
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_CONF3_gas
Cl	-0.250797	-1.290048	1.614240
P	2.273365	-0.109582	-0.620020
O	1.546729	0.776276	0.539343
O	-2.714468	1.064173	1.799113
O	3.643145	0.687658	-0.799975
O	2.767350	-1.424927	0.099503
O	1.443340	-0.319973	-1.809935
N	-2.840739	-0.007981	-0.192890
C	-4.283779	0.159417	-0.250398
C	-2.213304	-0.735365	-1.285982
C	-2.182248	0.471474	0.884114
C	-5.031982	-0.952062	0.468972
C	-1.968158	0.121621	-2.516364
C	-0.701112	0.215621	0.900985
C	0.208687	1.069525	0.451534
C	-0.092293	2.398864	-0.146832
C	3.656125	1.945647	-1.460000
C	3.428438	-1.421091	1.360695
H	-4.548379	1.125772	0.176892
H	-4.571930	0.189295	-1.302934
H	-1.270473	-1.169434	-0.961927
H	-2.861150	-1.579300	-1.536992
H	-4.797449	-0.950825	1.532227
H	-6.108665	-0.816620	0.361872
H	-4.779029	-1.932637	0.063089
H	-1.261418	0.919988	-2.299434
H	-1.535315	-0.483917	-3.311775
H	-2.888372	0.569037	-2.894477
H	0.255888	2.439632	-1.181455
H	-1.154926	2.626402	-0.135500
H	0.420555	3.185588	0.410009
H	4.697593	2.238740	-1.566686
H	3.136933	2.707368	-0.874789
H	3.202461	1.881257	-2.449643
H	4.351541	-0.841326	1.326636
H	3.670716	-2.455922	1.588864
H	2.780017	-1.027962	2.143414

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	1.725849
P2	O3	1.629990
P2	O6	1.578565
P2	O7	1.465982
P2	O5	1.595078
O3	C15	1.372611
O4	C11	1.213167
O5	C17	1.420682
O6	C18	1.423958
N8	C10	1.455202
N8	C9	1.453855
N8	C11	1.350343
C9	H20	1.091676
C9	H19	1.089235
C9	C12	1.520752
C10	C13	1.519329
C10	H22	1.093132
C10	H21	1.087363
C11	C14	1.503166
C12	H23	1.088815
C12	H24	1.090441
C12	H25	1.090987
C13	H28	1.090846
C13	H26	1.088085
C13	H27	1.089361
C14	C15	1.326232
C15	C16	1.488547
C16	H31	1.091797
C16	H29	1.092400
C16	H30	1.086780
C17	H33	1.091903
C17	H32	1.087171
C17	H34	1.090573
C18	H35	1.090599
C18	H36	1.087030
C18	H37	1.089793

Total SCF energy

	Value	Units
Total Energy	-1625.15576076	Eh
Nuclear Repulsion	1854.56786559	Eh
Electronic Energy	-3479.72362635	Eh
One Electron Energy	-5921.59944854	Eh
Two Electron Energy	2441.87582219	Eh
Potential Energy	-3245.33018646	Eh
Kinetic Energy	1620.17442570	Eh
Virial Ratio	2.00307457
Dispersion correction	-0.020722346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.31853	15.08938	0.77085
y	7.57098	-7.08362	0.48736
z	-11.98156	11.34724	-0.63432
μ [Debye]			2.82366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15576076	Eh
Final Single Point Energy	-1625.17648311
Nuclear Repulsion	1854.56786559	Eh
Dispersion correction	-0.020722346	Eh

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