Propetamphos_CONF138_octanol

Title:	Propetamphos_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394881
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_CONF138_octanol
S	-1.981157	0.729264	1.853107
P	-2.095787	-0.005289	0.081731
O	-0.919565	-1.079215	-0.314688
O	3.213128	-0.402590	0.172815
O	-3.351332	-0.961863	-0.200196
O	2.815124	1.757494	-0.248921
N	-2.076999	1.076679	-1.150738
C	4.639166	-0.186170	0.266129
C	-2.674515	2.405441	-1.053414
C	0.431094	-0.927126	-0.233325
C	5.257330	-0.174514	-1.118079
C	5.176170	-1.304550	1.132703
C	-4.190781	2.403033	-1.101521
C	0.996806	0.290780	-0.213553
C	2.417859	0.619565	-0.106687
C	1.097082	-2.262712	-0.190469
C	-3.653284	-2.063100	0.661874
H	4.819283	0.771330	0.760259
H	-2.267126	2.993062	-1.876147
H	-2.320790	2.870336	-0.133368
H	-2.086951	0.678267	-2.082589
H	4.858627	0.626201	-1.740813
H	5.095528	-1.124514	-1.630973
H	6.333768	-0.018262	-1.036319
H	4.712409	-1.303494	2.119866
H	6.249438	-1.175238	1.273086
H	5.014112	-2.282348	0.675272
H	-4.557824	1.912337	-2.004226
H	-4.615207	1.887363	-0.238858
H	-4.572756	3.424572	-1.097256
H	0.374842	1.170622	-0.304834
H	0.403647	-3.037800	-0.512114
H	1.413841	-2.503835	0.826054
H	1.975448	-2.304267	-0.828767
H	-3.627421	-1.765785	1.711289
H	-4.659268	-2.393839	0.413405
H	-2.957998	-2.888289	0.502914

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	1.921062
P2	N7	1.640118
P2	O5	1.603406
P2	O3	1.641330
O3	C10	1.361628
O4	C8	1.445382
O4	C15	1.324906
O5	C17	1.430756
O6	C15	1.213644
N7	C9	1.460173
N7	H21	1.013498
C8	H18	1.092434
C8	C11	1.516013
C8	C12	1.513307
C9	H20	1.089832
C9	C13	1.517031
C9	H19	1.090025
C10	C16	1.493039
C10	C14	1.343025
C11	H24	1.090788
C11	H22	1.089911
C11	H23	1.091669
C12	H27	1.091602
C12	H26	1.090107
C12	H25	1.090672
C13	H30	1.090626
C13	H28	1.091045
C13	H29	1.090981
C14	C15	1.462502
C14	H31	1.081339
C16	H32	1.088609
C16	H34	1.086590
C16	H33	1.091694
C17	H36	1.087717
C17	H37	1.090701
C17	H35	1.091026

Solvation input


CPCM Dielectric	-0.02756513Eh
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	-1488.52809445	Eh
Nuclear Repulsion	1605.10749201	Eh
Electronic Energy	-3093.63558646	Eh
One Electron Energy	-5235.75720347	Eh
Two Electron Energy	2142.12161701	Eh
Potential Energy	-2972.27095579	Eh
Kinetic Energy	1483.74286134	Eh
Virial Ratio	2.00322511
Dispersion correction	-0.016979191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.29885	-11.67799	-0.37914
y	-4.74384	2.76190	-1.98193
z	-5.50949	4.10705	-1.40244
μ [Debye]			6.24612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52809445	Eh
Final Single Point Energy	-1488.54507364
CPCM Dielectric	-0.02756513	Eh
Nuclear Repulsion	1605.10749201	Eh
Dispersion correction	-0.016979191	Eh

Report data

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