Propetamphos_CONF83_gas

Title:	Propetamphos_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394923
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_CONF83_gas
S	-1.418915	1.693517	0.853456
P	-2.092236	0.081672	0.071430
O	-1.044547	-1.162160	-0.065736
O	3.321066	-0.025573	0.797770
O	-3.237860	-0.696926	0.885690
O	3.077071	-0.699984	-1.323185
N	-2.710351	0.240604	-1.453861
C	4.726059	0.206835	0.616601
C	-3.323534	1.480688	-1.916668
C	0.211231	-1.051411	-0.616248
C	5.497977	-1.096721	0.719713
C	5.131809	1.202233	1.685709
C	-4.693961	1.758995	-1.322720
C	1.197757	-0.607798	0.167153
C	2.605586	-0.466615	-0.238280
C	0.260629	-1.502641	-2.032100
C	-3.075247	-0.974507	2.270464
H	4.888589	0.644903	-0.371750
H	-3.379189	1.423503	-3.004850
H	-2.638845	2.294951	-1.682413
H	-3.122586	-0.599196	-1.837985
H	5.211770	-1.797946	-0.062036
H	5.338711	-1.569378	1.690144
H	6.566100	-0.903121	0.614415
H	4.977717	0.795994	2.686241
H	4.565586	2.129530	1.602337
H	6.189348	1.445489	1.583146
H	-5.118598	2.668162	-1.749294
H	-5.389650	0.941943	-1.517982
H	-4.627793	1.897145	-0.243613
H	0.958677	-0.317666	1.181361
H	-0.325041	-0.821060	-2.653172
H	-0.192451	-2.491615	-2.121523
H	1.273874	-1.538260	-2.413422
H	-4.035387	-1.328199	2.638572
H	-2.324813	-1.749846	2.433189
H	-2.787620	-0.076900	2.820586

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	1.913889
P2	N7	1.653432
P2	O5	1.606763
P2	O3	1.632049
O3	C10	1.375612
O4	C15	1.334102
O4	C8	1.435563
O5	C17	1.421652
O6	C15	1.205727
N7	C9	1.458764
N7	H21	1.011313
C8	H18	1.093232
C8	C12	1.516061
C8	C11	1.518469
C9	H20	1.089357
C9	H19	1.091104
C9	C13	1.519309
C10	C16	1.486837
C10	C14	1.335568
C11	H22	1.088468
C11	H24	1.090622
C11	H23	1.091103
C12	H27	1.089991
C12	H25	1.090797
C12	H26	1.089697
C13	H29	1.090727
C13	H30	1.089925
C13	H28	1.090352
C14	C15	1.471833
C14	H31	1.081644
C16	H33	1.091489
C16	H34	1.083208
C16	H32	1.092379
C17	H37	1.091358
C17	H35	1.087415
C17	H36	1.091229

Total SCF energy

	Value	Units
Total Energy	-1488.51109900	Eh
Nuclear Repulsion	1594.52388376	Eh
Electronic Energy	-3083.03498276	Eh
One Electron Energy	-5214.36483876	Eh
Two Electron Energy	2131.32985601	Eh
Potential Energy	-2972.30999283	Eh
Kinetic Energy	1483.79889383	Eh
Virial Ratio	2.00317577
Dispersion correction	-0.016219509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.95042	-8.71857	-0.76815
y	0.36157	-0.91016	-0.54860
z	-0.82555	0.74915	-0.07640
μ [Debye]			2.40714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.511099	Eh
Final Single Point Energy	-1488.52731851
Nuclear Repulsion	1594.52388376	Eh
Dispersion correction	-0.016219509	Eh

Report data

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