Phosphamidon_Z_CONF139_gas

Title:	Phosphamidon_Z_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381071
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_CONF139_gas
Cl	-0.424161	-2.043606	-0.032767
P	2.843209	0.208066	-0.399107
O	1.351218	0.017327	-0.987292
O	-1.909501	0.673291	1.771369
O	3.178112	1.693196	-0.870281
O	2.640865	0.416362	1.170558
O	3.765403	-0.846508	-0.823400
N	-3.135209	-0.194605	0.083250
C	-4.369735	0.233806	0.722024
C	-3.244411	-0.733275	-1.260141
C	-1.969853	0.095042	0.704777
C	-4.703031	1.690821	0.436951
C	-3.794738	-2.150847	-1.302502
C	-0.704018	-0.338404	0.022439
C	0.217100	0.519010	-0.413145
C	0.073861	2.002915	-0.387823
C	4.516668	2.168217	-0.753160
C	2.498753	-0.703717	2.044125
H	-5.172586	-0.411789	0.362699
H	-4.291145	0.069277	1.795561
H	-3.889075	-0.068545	-1.844038
H	-2.269462	-0.698970	-1.743416
H	-5.661432	1.955690	0.884126
H	-3.945934	2.351859	0.855343
H	-4.776003	1.883903	-0.634367
H	-3.154101	-2.835433	-0.750312
H	-4.799105	-2.212325	-0.882902
H	-3.852174	-2.497258	-2.334395
H	0.720008	2.441353	0.373541
H	0.361597	2.421965	-1.351638
H	-0.943861	2.309923	-0.165376
H	4.791678	2.317297	0.292264
H	4.559589	3.124232	-1.268458
H	5.224153	1.479504	-1.215303
H	3.267413	-1.453532	1.856435
H	1.515651	-1.162068	1.937913
H	2.601893	-0.326189	3.058101

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	1.728896
P2	O6	1.596302
P2	O7	1.463760
P2	O3	1.615048
P2	O5	1.593667
O3	C15	1.366585
O4	C11	1.214756
O5	C17	1.425165
O6	C18	1.427548
N8	C10	1.451478
N8	C9	1.454518
N8	C11	1.352126
C9	H20	1.088911
C9	C12	1.521593
C9	H19	1.091090
C10	C13	1.521238
C10	H22	1.088695
C10	H21	1.094712
C11	C14	1.501932
C12	H25	1.091021
C12	H24	1.088678
C12	H23	1.090254
C13	H28	1.090001
C13	H26	1.088112
C13	H27	1.090228
C14	C15	1.331672
C15	C16	1.491017
C16	H29	1.090600
C16	H30	1.089649
C16	H31	1.086045
C17	H32	1.091223
C17	H33	1.086894
C17	H34	1.090154
C18	H37	1.086882
C18	H36	1.089888
C18	H35	1.090086

Total SCF energy

	Value	Units
Total Energy	-1625.15473441	Eh
Nuclear Repulsion	1813.77115775	Eh
Electronic Energy	-3438.92589216	Eh
One Electron Energy	-5839.93859462	Eh
Two Electron Energy	2401.01270247	Eh
Potential Energy	-3245.31962476	Eh
Kinetic Energy	1620.16489035	Eh
Virial Ratio	2.00307984
Dispersion correction	-0.019149681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.17364	20.24503	-0.92860
y	10.49003	-9.63640	0.85363
z	0.26425	-0.49312	-0.22886
μ [Debye]			3.25844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15473441	Eh
Final Single Point Energy	-1625.17388409
Nuclear Repulsion	1813.77115775	Eh
Dispersion correction	-0.019149681	Eh

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