Propetamphos_CONF227_gas

Title:	Propetamphos_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395024
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_CONF227_gas
S	-2.502080	-1.980131	-0.950118
P	-2.101213	-0.251254	-0.230456
O	-1.013211	-0.173849	0.972120
O	3.374180	0.499063	-0.214095
O	-1.429245	0.815501	-1.230007
O	3.127262	-1.452237	0.855917
N	-3.407158	0.530414	0.402570
C	4.791966	0.308880	-0.337401
C	-3.339414	1.798193	1.115160
C	0.238129	-0.750201	0.943785
C	5.493853	0.720250	0.944776
C	5.228413	1.140595	-1.527528
C	-4.604787	2.609184	0.907327
C	1.240490	-0.031658	0.429097
C	2.652951	-0.442073	0.401634
C	0.260242	-2.096763	1.569622
C	-1.947684	0.955075	-2.545023
H	4.994188	-0.746860	-0.535801
H	-2.482727	2.356618	0.738119
H	-3.161622	1.639195	2.182866
H	-4.173703	-0.076437	0.650782
H	6.571904	0.600078	0.831807
H	5.181338	0.107397	1.788542
H	5.297259	1.767226	1.180742
H	5.034960	2.201675	-1.364933
H	4.712070	0.833660	-2.436882
H	6.298660	1.017574	-1.693564
H	-4.541849	3.556704	1.442065
H	-4.762883	2.822434	-0.149214
H	-5.484659	2.082124	1.279966
H	1.015322	0.940304	0.011652
H	-0.147884	-2.038979	2.580522
H	1.259500	-2.512271	1.612425
H	-0.387178	-2.768003	1.000990
H	-2.976028	1.321669	-2.529201
H	-1.318830	1.679329	-3.056968
H	-1.919048	0.005928	-3.081659

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	1.915104
P2	O3	1.623554
P2	N7	1.648399
P2	O5	1.608916
O3	C10	1.377983
O4	C8	1.435789
O4	C15	1.336050
O5	C17	1.420397
O6	C15	1.204896
N7	H21	1.008696
N7	C9	1.455897
C8	H18	1.093089
C8	C12	1.516126
C8	C11	1.518502
C9	H20	1.094023
C9	H19	1.089913
C9	C13	1.517257
C10	C16	1.485056
C10	C14	1.336389
C11	H22	1.090595
C11	H24	1.091095
C11	H23	1.088667
C12	H27	1.090014
C12	H25	1.090758
C12	H26	1.089837
C13	H29	1.089380
C13	H28	1.089817
C13	H30	1.091250
C14	C15	1.471136
C14	H31	1.081513
C16	H32	1.091707
C16	H33	1.083049
C16	H34	1.092272
C17	H35	1.091848
C17	H37	1.090724
C17	H36	1.087239

Total SCF energy

	Value	Units
Total Energy	-1488.51332400	Eh
Nuclear Repulsion	1583.41874311	Eh
Electronic Energy	-3071.93206711	Eh
One Electron Energy	-5191.96197075	Eh
Two Electron Energy	2120.02990364	Eh
Potential Energy	-2972.30961669	Eh
Kinetic Energy	1483.79629269	Eh
Virial Ratio	2.00317903
Dispersion correction	-0.015848163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.36168	-10.84446	-0.48278
y	14.36700	-12.70849	1.65851
z	0.82622	-0.80718	0.01904
μ [Debye]			4.39083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.513324	Eh
Final Single Point Energy	-1488.52917216
Nuclear Repulsion	1583.41874311	Eh
Dispersion correction	-0.015848163	Eh

Report data

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