Propetamphos_CONF38_gas

Title:	Propetamphos_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394975
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_CONF38_gas
S	-1.985062	0.313167	2.115487
P	-2.255945	-0.178899	0.285543
O	-1.349651	-1.438756	-0.265703
O	2.754751	0.620508	0.370141
O	-3.686738	-0.797101	-0.090554
O	2.937615	-1.201618	-0.916475
N	-2.046604	1.003195	-0.830794
C	4.156364	0.905217	0.252649
C	-1.743236	2.400580	-0.572720
C	-0.009326	-1.461684	-0.497290
C	4.517360	1.751152	1.457650
C	4.445300	1.615173	-1.058349
C	-0.416482	2.828523	-1.176385
C	0.819976	-0.540107	0.012454
C	2.262090	-0.456867	-0.250492
C	0.334885	-2.624849	-1.361937
C	-4.206357	-1.908943	0.627997
H	4.714516	-0.034104	0.284854
H	-1.730420	2.540954	0.507341
H	-2.555177	3.021816	-0.958755
H	-2.175064	0.751112	-1.799898
H	3.974463	2.697252	1.456170
H	5.583539	1.977058	1.445974
H	4.295784	1.232211	2.389781
H	3.874402	2.542117	-1.133420
H	4.209451	0.988193	-1.916428
H	5.504158	1.869634	-1.116148
H	0.413289	2.267429	-0.748137
H	-0.399583	2.680086	-2.257321
H	-0.242036	3.888278	-0.989480
H	0.432457	0.214160	0.683838
H	1.401332	-2.702758	-1.532995
H	-0.173877	-2.542041	-2.324272
H	-0.018286	-3.545255	-0.893272
H	-5.261024	-1.985707	0.374456
H	-3.702619	-2.833323	0.341444
H	-4.107439	-1.765267	1.705323

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	1.914210
P2	O5	1.603369
P2	O3	1.646961
P2	N7	1.639322
O3	C10	1.360378
O4	C8	1.435055
O4	C15	1.337399
O5	C17	1.422151
O6	C15	1.206035
N7	C9	1.453038
N7	H21	1.009559
C8	H18	1.093112
C8	C12	1.518630
C8	C11	1.515900
C9	H20	1.092797
C9	H19	1.089220
C9	C13	1.519152
C10	C14	1.340479
C10	C16	1.489647
C11	H23	1.089912
C11	H24	1.089616
C11	H22	1.090800
C12	H26	1.088590
C12	H27	1.090537
C12	H25	1.091231
C13	H29	1.091211
C13	H30	1.090158
C13	H28	1.089377
C14	H31	1.081594
C14	C15	1.468251
C16	H32	1.082885
C16	H33	1.091689
C16	H34	1.091569
C17	H37	1.091356
C17	H35	1.087427
C17	H36	1.091028

Total SCF energy

	Value	Units
Total Energy	-1488.51180913	Eh
Nuclear Repulsion	1625.12747821	Eh
Electronic Energy	-3113.63928733	Eh
One Electron Energy	-5275.30199195	Eh
Two Electron Energy	2161.66270462	Eh
Potential Energy	-2972.30374868	Eh
Kinetic Energy	1483.79193955	Eh
Virial Ratio	2.00318095
Dispersion correction	-0.017176345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22815	-16.62576	-0.39760
y	9.72802	-9.40837	0.31964
z	-7.25677	6.33274	-0.92402
μ [Debye]			2.68287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51180913	Eh
Final Single Point Energy	-1488.52898547
Nuclear Repulsion	1625.12747821	Eh
Dispersion correction	-0.017176345	Eh

Report data

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