Propetamphos_CONF68_gas

Title:	Propetamphos_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394939
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_CONF68_gas
S	-1.222868	2.083069	0.035478
P	-1.853005	0.280469	-0.065558
O	-1.043024	-0.721861	-1.067984
O	3.152803	-0.402147	0.900881
O	-1.775792	-0.617422	1.266333
O	3.252662	-1.320274	-1.137597
N	-3.417865	0.107113	-0.556586
C	4.572386	-0.512104	1.075084
C	-4.120673	1.032305	-1.431779
C	0.298281	-0.948628	-1.166258
C	4.814031	-0.511830	2.572268
C	5.283528	0.634242	0.377308
C	-5.546866	1.257679	-0.964277
C	1.156739	-0.613987	-0.194391
C	2.609421	-0.831426	-0.241924
C	0.597759	-1.599645	-2.471185
C	-2.268666	-0.088407	2.490016
H	4.912409	-1.460063	0.649329
H	-4.110154	0.669836	-2.463940
H	-3.573119	1.974004	-1.422373
H	-3.781930	-0.835764	-0.550391
H	4.291445	-1.334540	3.060051
H	4.481984	0.422340	3.027144
H	5.878774	-0.623855	2.776628
H	4.947291	1.596661	0.765634
H	5.117883	0.614951	-0.698407
H	6.358347	0.561541	0.547486
H	-6.058107	1.955943	-1.626850
H	-6.122684	0.330586	-0.959548
H	-5.561330	1.671065	0.043543
H	0.796837	-0.139574	0.707319
H	1.645508	-1.854447	-2.566496
H	0.321762	-0.928521	-3.286864
H	-0.002921	-2.503994	-2.581990
H	-2.012528	-0.802730	3.269383
H	-1.809631	0.875069	2.717471
H	-3.353450	0.035338	2.459288

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	1.912236
P2	O5	1.608137
P2	O3	1.632664
P2	N7	1.649226
O3	C10	1.363884
O4	C8	1.434452
O4	C15	1.336244
O5	C17	1.421331
O6	C15	1.206218
N7	H21	1.010742
N7	C9	1.454607
C8	C11	1.516559
C8	C12	1.518790
C8	H18	1.093393
C9	C13	1.517688
C9	H19	1.094007
C9	H20	1.089358
C10	C16	1.488739
C10	C14	1.339201
C11	H23	1.090798
C11	H22	1.089899
C11	H24	1.089950
C12	H25	1.090918
C12	H27	1.090634
C12	H26	1.088565
C13	H29	1.091371
C13	H30	1.089403
C13	H28	1.089928
C14	C15	1.469634
C14	H31	1.080592
C16	H32	1.082491
C16	H33	1.091748
C16	H34	1.091303
C17	H35	1.087785
C17	H37	1.092252
C17	H36	1.091208

Total SCF energy

	Value	Units
Total Energy	-1488.51238857	Eh
Nuclear Repulsion	1588.34438052	Eh
Electronic Energy	-3076.85676909	Eh
One Electron Energy	-5201.94348450	Eh
Two Electron Energy	2125.08671541	Eh
Potential Energy	-2972.30476640	Eh
Kinetic Energy	1483.79237782	Eh
Virial Ratio	2.00318105
Dispersion correction	-0.015513347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68270	-5.00592	-1.32322
y	-0.27331	-0.24761	-0.52093
z	3.99109	-3.48830	0.50279
μ [Debye]			3.83388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51238857	Eh
Final Single Point Energy	-1488.52790192
Nuclear Repulsion	1588.34438052	Eh
Dispersion correction	-0.015513347	Eh

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