Propetamphos_CONF95_gas

Title:	Propetamphos_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394911
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_CONF95_gas
S	-1.487820	1.414633	1.378668
P	-2.051957	0.147431	0.059749
O	-1.024806	-0.186391	-1.157982
O	3.347250	0.366707	0.177313
O	-2.293815	-1.361091	0.566967
O	2.953433	-1.753676	-0.423775
N	-3.444981	0.554741	-0.730279
C	4.730542	0.090969	0.443927
C	-3.866790	1.934671	-0.934350
C	0.192556	-0.811487	-0.989691
C	4.891070	-0.484900	1.839773
C	5.466523	1.405300	0.274033
C	-3.117163	2.655176	-2.042304
C	1.198726	-0.114802	-0.454050
C	2.563746	-0.626479	-0.246679
C	0.184821	-2.200123	-1.519597
C	-3.019479	-1.581102	1.769325
H	5.097737	-0.631457	-0.289471
H	-3.739153	2.461771	0.010377
H	-4.938304	1.918621	-1.141079
H	-3.729190	-0.083252	-1.461203
H	4.366295	-1.432876	1.945778
H	4.515619	0.208422	2.593680
H	5.946251	-0.665893	2.047143
H	5.115829	2.152878	0.986623
H	5.339787	1.805753	-0.731575
H	6.533154	1.256893	0.442431
H	-2.056585	2.735808	-1.803710
H	-3.210276	2.134198	-2.996149
H	-3.506686	3.664894	-2.175737
H	1.016935	0.907530	-0.150439
H	1.170256	-2.649244	-1.502111
H	-0.192666	-2.200060	-2.543817
H	-0.493538	-2.817010	-0.927358
H	-2.540113	-1.085409	2.614240
H	-4.046477	-1.220849	1.683315
H	-3.031524	-2.655123	1.938653

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	1.914053
P2	N7	1.652441
P2	O5	1.609784
P2	O3	1.627681
O3	C10	1.378781
O4	C8	1.435483
O4	C15	1.334191
O5	C17	1.421498
O6	C15	1.205733
N7	C9	1.457318
N7	H21	1.010970
C8	C12	1.515915
C8	H18	1.092979
C8	C11	1.518480
C9	H20	1.091392
C9	H19	1.089328
C9	C13	1.519418
C10	C14	1.335911
C10	C16	1.486328
C11	H24	1.090490
C11	H22	1.088708
C11	H23	1.090887
C12	H27	1.089993
C12	H26	1.089804
C12	H25	1.090708
C13	H28	1.090071
C13	H30	1.090442
C13	H29	1.090829
C14	H31	1.081846
C14	C15	1.472445
C16	H33	1.091569
C16	H32	1.083096
C16	H34	1.091544
C17	H35	1.090589
C17	H36	1.091744
C17	H37	1.087354

Total SCF energy

	Value	Units
Total Energy	-1488.51172062	Eh
Nuclear Repulsion	1598.57999420	Eh
Electronic Energy	-3087.09171482	Eh
One Electron Energy	-5222.52494947	Eh
Two Electron Energy	2135.43323465	Eh
Potential Energy	-2972.31150404	Eh
Kinetic Energy	1483.79978342	Eh
Virial Ratio	2.00317559
Dispersion correction	-0.016002478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.62324	-9.61099	-0.98775
y	2.22510	-2.36892	-0.14382
z	-1.39167	0.91278	-0.47889
μ [Debye]			2.81402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51172062	Eh
Final Single Point Energy	-1488.5277231
Nuclear Repulsion	1598.5799942	Eh
Dispersion correction	-0.016002478	Eh

Report data

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