Propetamphos_CONF119_gas

Title:	Propetamphos_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395076
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_CONF119_gas
S	-2.356860	0.035282	1.925206
P	-2.188507	-0.043374	0.019244
O	-0.678411	0.028400	-0.583136
O	3.842371	0.385656	-0.352398
O	-2.681185	-1.388766	-0.713822
O	3.206984	-1.656353	0.306338
N	-2.981317	1.145079	-0.806680
C	5.230009	0.050713	-0.202087
C	-3.180260	2.498309	-0.308950
C	0.432470	-0.667376	-0.189365
C	5.655808	0.182530	1.249582
C	5.993103	0.990763	-1.113959
C	-4.533705	3.041582	-0.728120
C	1.587096	-0.004926	-0.336585
C	2.926496	-0.548080	-0.078241
C	0.226154	-2.059675	0.290252
C	-3.954752	-1.925660	-0.377509
H	5.384242	-0.980705	-0.529981
H	-2.380491	3.160995	-0.653015
H	-3.114313	2.461804	0.777911
H	-2.964199	1.064023	-1.814642
H	6.718592	-0.043107	1.344874
H	5.113153	-0.508568	1.892085
H	5.495472	1.198455	1.613521
H	7.059211	0.768397	-1.067056
H	5.855123	2.031652	-0.818352
H	5.675463	0.884617	-2.151100
H	-5.338021	2.416194	-0.342597
H	-4.673111	4.051869	-0.343524
H	-4.632337	3.089919	-1.814055
H	1.544165	1.015195	-0.695068
H	-0.297408	-2.646474	-0.465198
H	-0.387844	-2.062539	1.193179
H	1.172722	-2.535739	0.514448
H	-4.007559	-2.178246	0.682524
H	-4.757006	-1.223167	-0.613659
H	-4.084154	-2.826805	-0.972678

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	1.914999
P2	O5	1.609409
P2	O3	1.627392
P2	N7	1.650187
O3	C10	1.368655
O4	C8	1.435381
O4	C15	1.336358
O5	C17	1.422440
O6	C15	1.206169
N7	H21	1.011361
N7	C9	1.455522
C8	C11	1.518560
C8	C12	1.515756
C8	H18	1.093218
C9	H20	1.089472
C9	C13	1.517453
C9	H19	1.094150
C10	C16	1.486975
C10	C14	1.339281
C11	H24	1.090992
C11	H23	1.088532
C11	H22	1.090643
C12	H25	1.090061
C12	H26	1.090812
C12	H27	1.089873
C13	H29	1.089967
C13	H30	1.091476
C13	H28	1.089340
C14	C15	1.468247
C14	H31	1.082128
C16	H32	1.090484
C16	H34	1.083001
C16	H33	1.091915
C17	H35	1.090990
C17	H36	1.092188
C17	H37	1.087673

Total SCF energy

	Value	Units
Total Energy	-1488.51194613	Eh
Nuclear Repulsion	1561.96246681	Eh
Electronic Energy	-3050.47441294	Eh
One Electron Energy	-5149.05137253	Eh
Two Electron Energy	2098.57695959	Eh
Potential Energy	-2972.30508044	Eh
Kinetic Energy	1483.79313431	Eh
Virial Ratio	2.00318024
Dispersion correction	-0.015430398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60081	-9.39434	-0.79353
y	6.72436	-6.14703	0.57733
z	-4.33008	3.09653	-1.23355
μ [Debye]			4.00658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51194613	Eh
Final Single Point Energy	-1488.52737653
Nuclear Repulsion	1561.96246681	Eh
Dispersion correction	-0.015430398	Eh

Report data

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