Propetamphos_CONF468_gas

Title:	Propetamphos_CONF468_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394957
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_CONF468_gas
S	-2.238724	0.422827	1.943821
P	-2.306060	-0.258903	0.153189
O	-1.067244	-1.259856	-0.239822
O	3.024731	-0.073558	0.115482
O	-3.495345	-1.266006	-0.221723
O	2.579591	1.237632	-1.641355
N	-2.404315	0.861963	-1.041205
C	4.385179	0.388948	0.176313
C	-2.459729	2.305732	-0.880045
C	0.243279	-0.935314	0.027028
C	5.239581	-0.356685	-0.832909
C	4.846355	0.163215	1.602605
C	-1.352971	3.013383	-1.641737
C	0.852393	-0.101957	-0.824002
C	2.226317	0.420675	-0.828425
C	0.748519	-1.629267	1.239968
C	-3.711432	-2.437196	0.553725
H	4.405947	1.457846	-0.049481
H	-2.384727	2.522380	0.184513
H	-3.437664	2.670529	-1.205178
H	-2.541604	0.518090	-1.980893
H	4.910172	-0.171569	-1.853789
H	5.216521	-1.431395	-0.646490
H	6.276068	-0.026402	-0.755846
H	4.840170	-0.896817	1.861241
H	4.215168	0.694355	2.314796
H	5.866101	0.528507	1.723424
H	-1.441159	4.092945	-1.518286
H	-0.368502	2.711269	-1.285887
H	-1.401976	2.804152	-2.711850
H	0.270151	0.277341	-1.652957
H	1.809255	-1.487229	1.398248
H	0.541328	-2.697868	1.159634
H	0.203706	-1.260140	2.111824
H	-3.684340	-2.214077	1.622154
H	-4.699047	-2.812242	0.295416
H	-2.968188	-3.203115	0.327577

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	1.917199
P2	O3	1.640436
P2	O5	1.602877
P2	N7	1.640906
O3	C10	1.376229
O4	C8	1.438204
O4	C15	1.331425
O5	C17	1.421161
O6	C15	1.205436
N7	H21	1.010005
N7	C9	1.453792
C8	C12	1.515898
C8	H18	1.092683
C8	C11	1.518058
C9	H20	1.093227
C9	H19	1.088965
C9	C13	1.518505
C10	C14	1.337818
C10	C16	1.485955
C11	H24	1.090564
C11	H23	1.091002
C11	H22	1.088565
C12	H27	1.089916
C12	H26	1.089827
C12	H25	1.091146
C13	H29	1.089533
C13	H28	1.090170
C13	H30	1.091476
C14	C15	1.469977
C14	H31	1.081683
C16	H32	1.081845
C16	H33	1.091462
C16	H34	1.092341
C17	H37	1.090957
C17	H35	1.091813
C17	H36	1.087551

Total SCF energy

	Value	Units
Total Energy	-1488.50857724	Eh
Nuclear Repulsion	1617.25436154	Eh
Electronic Energy	-3105.76293878	Eh
One Electron Energy	-5259.54852304	Eh
Two Electron Energy	2153.78558426	Eh
Potential Energy	-2972.30749675	Eh
Kinetic Energy	1483.79891951	Eh
Virial Ratio	2.00317405
Dispersion correction	-0.017405129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.56067	-17.51737	0.04329
y	1.64880	-2.38550	-0.73671
z	-1.04718	0.85886	-0.18832
μ [Debye]			1.93590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50857724	Eh
Final Single Point Energy	-1488.52598237
Nuclear Repulsion	1617.25436154	Eh
Dispersion correction	-0.017405129	Eh

Report data

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