Propetamphos_CONF564_water

Title:	Propetamphos_CONF564_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394510
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_CONF564_water
S	-3.268717	-0.292482	2.260927
P	-2.183751	-0.131937	0.682683
O	-0.979002	-1.246735	0.785844
O	3.266881	0.394481	0.255230
O	-2.875359	-0.476879	-0.724942
O	2.753733	-1.014160	-1.407475
N	-1.535346	1.336798	0.392604
C	4.589376	0.643353	-0.275664
C	-1.015482	1.843874	-0.874267
C	0.128011	-1.279187	-0.032767
C	5.428646	1.114497	0.892051
C	4.522022	1.670639	-1.388157
C	-1.968003	2.805698	-1.557749
C	1.176614	-0.531884	0.335329
C	2.450404	-0.438510	-0.383067
C	-0.022926	-2.198014	-1.188736
C	-3.605272	-1.693595	-0.900738
H	4.998074	-0.294394	-0.658480
H	-0.792334	1.008254	-1.535700
H	-0.060835	2.334054	-0.677648
H	-1.643397	2.016269	1.131890
H	5.461341	0.370799	1.688622
H	5.051463	2.051067	1.305827
H	6.451341	1.285556	0.556994
H	5.527471	1.864699	-1.762425
H	4.111531	2.614580	-1.026436
H	3.919508	1.330580	-2.229760
H	-2.908702	2.317488	-1.812997
H	-2.190021	3.662921	-0.920852
H	-1.522112	3.182917	-2.478873
H	1.089641	0.065213	1.233790
H	-0.476053	-3.133147	-0.857642
H	0.920348	-2.418810	-1.672520
H	-0.694311	-1.760258	-1.931676
H	-2.970258	-2.569423	-0.766801
H	-4.443023	-1.746364	-0.204735
H	-3.986898	-1.685483	-1.918299

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	1.921921
P2	N7	1.631489
P2	O5	1.605838
P2	O3	1.644639
O3	C10	1.377191
O4	C8	1.446644
O4	C15	1.329636
O5	C17	1.429712
O6	C15	1.213587
N7	C9	1.460256
N7	H21	1.009901
C8	C11	1.513245
C8	C12	1.515749
C8	H18	1.092223
C9	H20	1.091002
C9	H19	1.088829
C9	C13	1.516426
C10	C14	1.339225
C10	C16	1.484348
C11	H24	1.089692
C11	H23	1.091165
C11	H22	1.090266
C12	H25	1.090258
C12	H26	1.091041
C12	H27	1.089476
C13	H29	1.090762
C13	H30	1.090680
C13	H28	1.090145
C14	C15	1.465385
C14	H31	1.082276
C16	H33	1.082850
C16	H34	1.092862
C16	H32	1.090606
C17	H35	1.090072
C17	H37	1.086800
C17	H36	1.090427

Solvation input


CPCM Dielectric	-0.03211241Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.51989706	Eh
Nuclear Repulsion	1612.46851831	Eh
Electronic Energy	-3100.98841537	Eh
One Electron Energy	-5249.83557492	Eh
Two Electron Energy	2148.84715955	Eh
Potential Energy	-2972.24821875	Eh
Kinetic Energy	1483.72832170	Eh
Virial Ratio	2.00322942
Dispersion correction	-0.017943483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.12260	-16.23047	0.89213
y	9.84385	-8.79646	1.04739
z	-14.48565	12.94153	-1.54412
μ [Debye]			5.25682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51989706	Eh
Final Single Point Energy	-1488.53784054
CPCM Dielectric	-0.03211241	Eh
Nuclear Repulsion	1612.46851831	Eh
Dispersion correction	-0.017943483	Eh

Report data

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