Propetamphos_CONF314_octanol

Title:	Propetamphos_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394800
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_CONF314_octanol
S	-1.329441	1.330067	1.369307
P	-1.990457	0.136714	0.013017
O	-0.904351	-0.342538	-1.108974
O	3.478033	0.290160	0.124691
O	-2.464659	-1.313835	0.510569
O	3.058714	-1.873337	-0.254664
N	-3.248315	0.703891	-0.870434
C	4.865318	0.029418	0.432707
C	-3.463555	2.100440	-1.227420
C	0.293295	-0.973471	-0.871702
C	5.002403	-0.466565	1.859036
C	5.599925	1.332732	0.204144
C	-4.931599	2.467255	-1.147562
C	1.324061	-0.227472	-0.455968
C	2.681326	-0.724047	-0.197110
C	0.242688	-2.418883	-1.207471
C	-3.405906	-1.420887	1.580340
H	5.245124	-0.724989	-0.260688
H	-3.077728	2.298296	-2.230783
H	-2.887557	2.718277	-0.539247
H	-3.686699	0.036717	-1.495694
H	6.056501	-0.625129	2.089777
H	4.487275	-1.413243	2.019464
H	4.611525	0.264444	2.569022
H	6.663362	1.189347	0.396606
H	5.243174	2.118943	0.871921
H	5.494728	1.678584	-0.824872
H	-5.073576	3.511382	-1.428846
H	-5.534549	1.859411	-1.824600
H	-5.315684	2.333216	-0.135804
H	1.162982	0.831206	-0.299928
H	1.221769	-2.881765	-1.214036
H	-0.214083	-2.550494	-2.190207
H	-0.385877	-2.950741	-0.489391
H	-4.357866	-0.955511	1.319626
H	-3.565780	-2.482374	1.754599
H	-3.020599	-0.963525	2.492663

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	1.923683
P2	N7	1.638408
P2	O5	1.605154
P2	O3	1.633454
O3	C10	1.374311
O4	C8	1.444791
O4	C15	1.329253
O5	C17	1.428921
O6	C15	1.211033
N7	C9	1.457435
N7	H21	1.014027
C8	C12	1.513445
C8	C11	1.516313
C8	H18	1.092785
C9	C13	1.515283
C9	H19	1.093045
C9	H20	1.089531
C10	C14	1.338592
C10	C16	1.484762
C11	H22	1.090645
C11	H23	1.089630
C11	H24	1.091439
C12	H25	1.090183
C12	H27	1.090667
C12	H26	1.091478
C13	H30	1.090478
C13	H28	1.090633
C13	H29	1.091514
C14	H31	1.082171
C14	C15	1.468252
C16	H33	1.091664
C16	H32	1.083006
C16	H34	1.092523
C17	H37	1.090860
C17	H35	1.091226
C17	H36	1.087511

Solvation input


CPCM Dielectric	-0.02455726Eh
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	-1488.52934623	Eh
Nuclear Repulsion	1579.49917631	Eh
Electronic Energy	-3068.02852255	Eh
One Electron Energy	-5184.94530951	Eh
Two Electron Energy	2116.91678696	Eh
Potential Energy	-2972.26811210	Eh
Kinetic Energy	1483.73876587	Eh
Virial Ratio	2.00322872
Dispersion correction	-0.015550983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55830	-6.19715	-1.63885
y	2.59080	-2.65288	-0.06208
z	-0.07422	-0.83443	-0.90865
μ [Debye]			4.76566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52934623	Eh
Final Single Point Energy	-1488.54489722
CPCM Dielectric	-0.02455726	Eh
Nuclear Repulsion	1579.49917631	Eh
Dispersion correction	-0.015550983	Eh

Report data

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