Propetamphos_CONF139_octanol

Title:	Propetamphos_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394880
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_CONF139_octanol
S	-1.995827	0.704184	1.857067
P	-2.097749	-0.011030	0.077021
O	-0.917235	-1.079085	-0.323433
O	3.215499	-0.406581	0.166753
O	-3.348894	-0.967672	-0.222935
O	2.811371	1.763497	-0.191872
N	-2.073677	1.084236	-1.143391
C	4.641418	-0.188210	0.259215
C	-2.666614	2.414102	-1.032508
C	0.432571	-0.925382	-0.236621
C	5.252755	-0.138174	-1.127296
C	5.186461	-1.327112	1.093232
C	-4.182865	2.418147	-1.080415
C	0.996212	0.292928	-0.192959
C	2.416765	0.621271	-0.080353
C	1.102297	-2.259899	-0.217515
C	-3.658242	-2.074047	0.629683
H	4.821074	0.756459	0.777576
H	-2.257000	3.008617	-1.849165
H	-2.311382	2.868450	-0.107782
H	-2.080767	0.696790	-2.079886
H	4.848760	0.677783	-1.726466
H	5.090850	-1.074688	-1.664298
H	6.329169	0.018901	-1.046718
H	4.728244	-1.353368	2.082641
H	6.260079	-1.197735	1.231040
H	5.025065	-2.293155	0.611301
H	-4.552213	1.939574	-1.988652
H	-4.609029	1.894164	-0.223586
H	-4.560689	3.441153	-1.063896
H	0.373202	1.173725	-0.265987
H	1.968702	-2.292772	-0.872738
H	0.405311	-3.033967	-0.533552
H	1.439346	-2.509307	0.790259
H	-4.660653	-2.405380	0.368097
H	-2.959481	-2.896962	0.474372
H	-3.644817	-1.782202	1.680868

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	1.921063
P2	N7	1.639998
P2	O5	1.603278
P2	O3	1.641560
O3	C10	1.361300
O4	C8	1.445503
O4	C15	1.324959
O5	C17	1.430636
O6	C15	1.213602
N7	C9	1.460278
N7	H21	1.013503
C8	H18	1.092417
C8	C11	1.516130
C8	C12	1.513193
C9	H20	1.089835
C9	C13	1.517013
C9	H19	1.090028
C10	C16	1.493263
C10	C14	1.343085
C11	H24	1.090794
C11	H22	1.089955
C11	H23	1.091624
C12	H27	1.091579
C12	H26	1.090131
C12	H25	1.090680
C13	H30	1.090672
C13	H28	1.091029
C13	H29	1.091022
C14	C15	1.462347
C14	H31	1.081332
C16	H33	1.088508
C16	H32	1.086764
C16	H34	1.091519
C17	H35	1.087675
C17	H36	1.090678
C17	H37	1.091029

Solvation input


CPCM Dielectric	-0.02754761Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52806094	Eh
Nuclear Repulsion	1605.03832347	Eh
Electronic Energy	-3093.56638441	Eh
One Electron Energy	-5235.61904043	Eh
Two Electron Energy	2142.05265601	Eh
Potential Energy	-2972.27143811	Eh
Kinetic Energy	1483.74337717	Eh
Virial Ratio	2.00322474
Dispersion correction	-0.016974256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.36985	-11.73906	-0.36921
y	-4.61661	2.65449	-1.96212
z	-5.68490	4.23366	-1.45124
μ [Debye]			6.27381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52806094	Eh
Final Single Point Energy	-1488.54503519
CPCM Dielectric	-0.02754761	Eh
Nuclear Repulsion	1605.03832347	Eh
Dispersion correction	-0.016974256	Eh

Report data

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