Propetamphos_CONF320_octanol

Title:	Propetamphos_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394797
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_CONF320_octanol
S	-1.293533	1.136389	1.484552
P	-1.971411	0.127888	-0.008730
O	-0.882079	-0.212454	-1.179541
O	3.387947	0.176986	0.425220
O	-2.451909	-1.372235	0.297835
O	3.082845	-1.854644	-0.463922
N	-3.222040	0.814846	-0.812513
C	4.761993	-0.092557	0.772281
C	-3.407362	2.246754	-1.006726
C	0.295062	-0.896808	-0.981068
C	5.081396	0.813453	1.942599
C	5.655313	0.166395	-0.425604
C	-4.878367	2.609366	-0.993522
C	1.319760	-0.221983	-0.448216
C	2.662882	-0.753170	-0.187336
C	0.231269	-2.297988	-1.466270
C	-3.350466	-1.631670	1.377573
H	4.854522	-1.135205	1.085538
H	-2.946350	2.569396	-1.944110
H	-2.887787	2.765812	-0.201810
H	-3.672964	0.231832	-1.508709
H	4.981334	1.866444	1.673191
H	6.108920	0.648349	2.266484
H	4.429948	0.611619	2.793769
H	6.695829	-0.013129	-0.152612
H	5.571974	1.201403	-0.761977
H	5.419125	-0.489031	-1.264019
H	-5.424132	2.097905	-1.788563
H	-5.339460	2.346926	-0.040837
H	-5.002522	3.681715	-1.146689
H	1.159824	0.811596	-0.171242
H	-0.097409	-2.314058	-2.507588
H	-0.505279	-2.863104	-0.891710
H	1.185763	-2.805742	-1.396467
H	-3.377753	-2.710289	1.514669
H	-3.007352	-1.165374	2.302474
H	-4.354375	-1.273550	1.145869

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	1.925223
P2	N7	1.637697
P2	O5	1.604752
P2	O3	1.635015
O3	C10	1.376006
O4	C8	1.442604
O4	C15	1.328960
O5	C17	1.428477
O6	C15	1.210832
N7	C9	1.456854
N7	H21	1.013867
C8	H18	1.092614
C8	C12	1.516577
C8	C11	1.514106
C9	C13	1.515097
C9	H19	1.093306
C9	H20	1.089619
C10	C16	1.484182
C10	C14	1.337657
C11	H22	1.091505
C11	H23	1.089939
C11	H24	1.090693
C12	H25	1.090609
C12	H26	1.091482
C12	H27	1.090095
C13	H29	1.090454
C13	H30	1.090324
C13	H28	1.091578
C14	C15	1.467718
C14	H31	1.081933
C16	H32	1.092076
C16	H34	1.083395
C16	H33	1.091778
C17	H36	1.091147
C17	H37	1.090766
C17	H35	1.087639

Solvation input


CPCM Dielectric	-0.02461856Eh
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	-1488.52910819	Eh
Nuclear Repulsion	1581.79828012	Eh
Electronic Energy	-3070.32738831	Eh
One Electron Energy	-5189.53537482	Eh
Two Electron Energy	2119.20798651	Eh
Potential Energy	-2972.27841965	Eh
Kinetic Energy	1483.74931147	Eh
Virial Ratio	2.00322143
Dispersion correction	-0.015522787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94618	-6.62005	-1.67386
y	3.42978	-3.38244	0.04734
z	-1.19010	0.39549	-0.79461
μ [Debye]			4.71123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52910819	Eh
Final Single Point Energy	-1488.54463097
CPCM Dielectric	-0.02461856	Eh
Nuclear Repulsion	1581.79828012	Eh
Dispersion correction	-0.015522787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License