Propetamphos_CONF379_octanol

Title:	Propetamphos_CONF379_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394779
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_CONF379_octanol
S	-1.824428	0.186752	2.338458
P	-2.117349	0.084328	0.438478
O	-1.038075	-0.846635	-0.369520
O	3.162248	-0.221160	0.091182
O	-3.444788	-0.664238	-0.057563
O	2.850081	1.523114	-1.269419
N	-2.140115	1.530133	-0.317561
C	4.584390	0.029244	0.189201
C	-2.381369	1.750350	-1.739082
C	0.319677	-0.781438	-0.152480
C	5.305320	-0.527511	-1.022308
C	5.036130	-0.624048	1.476841
C	-3.810104	2.152368	-2.050434
C	0.980908	0.253950	-0.686627
C	2.413338	0.574232	-0.653651
C	0.799541	-1.952749	0.621452
C	-3.710574	-2.018073	0.312879
H	4.746325	1.107598	0.254668
H	-2.113798	0.845551	-2.285584
H	-1.691233	2.524988	-2.077985
H	-2.220603	2.339013	0.281689
H	4.989333	-0.049681	-1.949123
H	5.148894	-1.603668	-1.115778
H	6.377219	-0.355168	-0.916275
H	6.098485	-0.431536	1.628457
H	4.894939	-1.706099	1.451882
H	4.501673	-0.223830	2.339135
H	-3.916837	2.366261	-3.115129
H	-4.514690	1.360971	-1.794350
H	-4.095090	3.052262	-1.502911
H	0.409084	0.977325	-1.253828
H	0.422111	-1.888098	1.645260
H	1.878035	-2.039831	0.652183
H	0.388243	-2.866626	0.188405
H	-3.576049	-2.171399	1.384924
H	-4.747920	-2.219310	0.055749
H	-3.069633	-2.710718	-0.233529

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	1.925154
P2	O3	1.638409
P2	O5	1.602655
P2	N7	1.631706
O3	C10	1.376535
O4	C15	1.322229
O4	C8	1.447342
O5	C17	1.428544
O6	C15	1.212556
N7	C9	1.458568
N7	H21	1.009884
C8	H18	1.092408
C8	C11	1.515741
C8	C12	1.512903
C9	H19	1.090376
C9	C13	1.516523
C9	H20	1.091424
C10	C16	1.483647
C10	C14	1.339615
C11	H24	1.090831
C11	H23	1.091476
C11	H22	1.089567
C12	H27	1.090582
C12	H25	1.090251
C12	H26	1.091509
C13	H28	1.091200
C13	H29	1.090105
C13	H30	1.091241
C14	C15	1.468170
C14	H31	1.082576
C16	H34	1.091727
C16	H33	1.082440
C16	H32	1.093076
C17	H36	1.087520
C17	H35	1.091277
C17	H37	1.090470

Solvation input


CPCM Dielectric	-0.02535982Eh
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	-1488.52967141	Eh
Nuclear Repulsion	1606.49918437	Eh
Electronic Energy	-3095.02885579	Eh
One Electron Energy	-5238.33362263	Eh
Two Electron Energy	2143.30476685	Eh
Potential Energy	-2972.26718465	Eh
Kinetic Energy	1483.73751324	Eh
Virial Ratio	2.00322979
Dispersion correction	-0.017280467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.57226	-11.84357	-0.27132
y	-4.12674	3.04669	-1.08004
z	-6.93222	6.18306	-0.74916
μ [Debye]			3.41146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52967141	Eh
Final Single Point Energy	-1488.54695188
CPCM Dielectric	-0.02535982	Eh
Nuclear Repulsion	1606.49918437	Eh
Dispersion correction	-0.017280467	Eh

Report data

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