Propetamphos_CONF249_gas

Title:	Propetamphos_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395016
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF249_gas
S	-2.562625	-2.039165	-0.530609
P	-2.063463	-0.228540	-0.154043
O	-0.961506	0.019332	1.012408
O	3.394652	0.435160	-0.378510
O	-1.345279	0.579276	-1.346314
O	3.150514	-1.367026	0.927349
N	-3.318470	0.730169	0.321508
C	4.798781	0.189034	-0.545014
C	-3.172067	2.098492	0.799422
C	0.282294	-0.573846	1.043751
C	5.575234	0.694309	0.658647
C	5.199349	0.895752	-1.825197
C	-4.416593	2.915219	0.502468
C	1.277267	0.037070	0.393999
C	2.679480	-0.406522	0.372947
C	0.307316	-1.801203	1.878818
C	-1.892840	0.496990	-2.655751
H	4.960832	-0.886752	-0.653785
H	-2.313753	2.545709	0.297667
H	-2.953184	2.119930	1.871270
H	-4.111510	0.221592	0.681773
H	6.642447	0.531692	0.504789
H	5.290400	0.171396	1.569844
H	5.417723	1.764060	0.804342
H	5.044709	1.972812	-1.748901
H	4.629709	0.527942	-2.678340
H	6.255904	0.723431	-2.029547
H	-4.617572	2.947548	-0.567750
H	-5.296178	2.501017	0.998106
H	-4.294778	3.938037	0.858671
H	1.054444	0.938640	-0.160196
H	-0.054179	-1.568795	2.882565
H	1.299991	-2.228647	1.947368
H	-0.377485	-2.539309	1.455463
H	-2.914167	0.881939	-2.684707
H	-1.264446	1.108023	-3.299227
H	-1.893008	-0.531918	-3.016793

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.915549
P2	O3	1.623686
P2	N7	1.649338
P2	O5	1.609306
O3	C10	1.378362
O4	C8	1.435228
O4	C15	1.335884
O5	C17	1.421696
O6	C15	1.204908
N7	H21	1.008640
N7	C9	1.456758
C8	H18	1.093347
C8	C12	1.516171
C8	C11	1.518875
C9	H20	1.094179
C9	H19	1.090167
C9	C13	1.517916
C10	C16	1.484711
C10	C14	1.336176
C11	H22	1.090440
C11	H24	1.091056
C11	H23	1.088507
C12	H27	1.089845
C12	H25	1.090776
C12	H26	1.089783
C13	H28	1.089405
C13	H30	1.089897
C13	H29	1.091279
C14	C15	1.470856
C14	H31	1.081485
C16	H32	1.091879
C16	H33	1.082964
C16	H34	1.092237
C17	H35	1.091848
C17	H37	1.090414
C17	H36	1.087337

Total SCF energy

	Value	Units
Total Energy	-1488.51327564	Eh
Nuclear Repulsion	1585.32985741	Eh
Electronic Energy	-3073.84313305	Eh
One Electron Energy	-5195.77720579	Eh
Two Electron Energy	2121.93407274	Eh
Potential Energy	-2972.30725971	Eh
Kinetic Energy	1483.79398406	Eh
Virial Ratio	2.00318056
Dispersion correction	-0.015873735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95160	-11.36457	-0.41298
y	14.31873	-12.62837	1.69036
z	-2.03175	1.76317	-0.26858
μ [Debye]			4.47530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51327564	Eh
Final Single Point Energy	-1488.52914938
Nuclear Repulsion	1585.32985741	Eh
Dispersion correction	-0.015873735	Eh

Report data

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