Phosphamidon_Z_CONF80_gas

Title:	Phosphamidon_Z_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395977
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_CONF80_gas
Cl	-0.181633	-1.508438	0.862591
P	2.779763	0.544945	-0.295166
O	1.483710	-0.099653	-1.055300
O	-1.961631	1.593079	0.859396
O	2.382588	0.494468	1.247333
O	3.814930	-0.635763	-0.459820
O	3.213518	1.844044	-0.813704
N	-3.050031	-0.199907	0.016477
C	-4.338030	0.369025	0.382761
C	-3.068418	-1.400795	-0.799368
C	-1.938229	0.508492	0.308778
C	-4.853616	1.372958	-0.637188
C	-3.450816	-2.655657	-0.029090
C	-0.614174	-0.102125	-0.045989
C	0.250556	0.464141	-0.886740
C	-0.024021	1.668864	-1.720946
C	1.854015	1.631157	1.932441
C	3.586635	-1.952846	0.030451
H	-5.046014	-0.454218	0.489734
H	-4.252922	0.838185	1.361869
H	-3.771511	-1.243574	-1.623279
H	-2.092978	-1.533396	-1.264349
H	-4.936993	0.930007	-1.630599
H	-5.844364	1.726956	-0.351331
H	-4.195174	2.237499	-0.699099
H	-3.435435	-3.518991	-0.694357
H	-2.754096	-2.842636	0.785279
H	-4.454475	-2.588601	0.391268
H	0.199431	1.448081	-2.765405
H	-1.055083	2.000988	-1.647386
H	0.621482	2.496648	-1.424164
H	2.021332	1.464481	2.993703
H	0.782618	1.729817	1.752565
H	2.359245	2.547985	1.630026
H	4.458128	-2.540727	-0.245819
H	2.698680	-2.397602	-0.418433
H	3.481024	-1.959446	1.115156

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	1.729256
P2	O7	1.464474
P2	O6	1.578845
P2	O3	1.634951
P2	O5	1.593612
O3	C15	1.366362
O4	C11	1.216576
O5	C17	1.428574
O6	C18	1.423795
N8	C9	1.454919
N8	C10	1.451920
N8	C11	1.350323
C9	H20	1.089039
C9	C12	1.521186
C9	H19	1.091061
C10	C13	1.521261
C10	H22	1.088703
C10	H21	1.094480
C11	C14	1.500611
C12	H24	1.090234
C12	H25	1.088490
C12	H23	1.090882
C13	H28	1.090197
C13	H27	1.087923
C13	H26	1.090029
C14	C15	1.332395
C15	C16	1.490855
C16	H31	1.090862
C16	H29	1.090674
C16	H30	1.085728
C17	H34	1.089626
C17	H32	1.087223
C17	H33	1.090862
C18	H35	1.086936
C18	H37	1.089854
C18	H36	1.089848

Total SCF energy

	Value	Units
Total Energy	-1625.15509049	Eh
Nuclear Repulsion	1842.10502238	Eh
Electronic Energy	-3467.26011287	Eh
One Electron Energy	-5896.51918511	Eh
Two Electron Energy	2429.25907224	Eh
Potential Energy	-3245.32040951	Eh
Kinetic Energy	1620.16531903	Eh
Virial Ratio	2.00307979
Dispersion correction	-0.020085242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.94735	24.42849	-1.51886
y	-0.43752	-1.02931	-1.46683
z	-2.91207	2.93306	0.02098
μ [Debye]			5.36733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15509049	Eh
Final Single Point Energy	-1625.17517573
Nuclear Repulsion	1842.10502238	Eh
Dispersion correction	-0.020085242	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License