iprobenfos_CONF310_octanol

Title:	iprobenfos_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398103
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF310_octanol
S	0.148193	1.719734	-0.912374
P	1.135913	0.296582	0.244573
O	2.615759	0.597513	-0.252883
O	0.886051	-1.147740	-0.386886
O	0.848165	0.395084	1.696665
C	3.742739	-0.226792	0.169728
C	-0.129032	-2.065238	0.099036
C	-1.226521	2.209406	0.202161
C	4.677972	-0.325935	-1.013538
C	4.385467	0.404597	1.385307
C	-1.188427	-2.214759	-0.969529
C	0.562445	-3.366580	0.439393
C	-2.366547	1.239256	0.218311
C	-2.619922	0.459502	1.342175
C	-3.195564	1.106132	-0.894975
C	-3.676692	-0.443121	1.352025
C	-4.251531	0.208891	-0.885452
C	-4.493260	-0.572499	0.238775
H	3.383568	-1.227743	0.425482
H	-0.582413	-1.653554	1.003602
H	-1.539559	3.175306	-0.195509
H	-0.824087	2.385382	1.197331
H	5.536525	-0.945010	-0.751521
H	4.187227	-0.783979	-1.873337
H	5.050905	0.656402	-1.309060
H	5.236651	-0.196962	1.705273
H	3.688985	0.461908	2.221879
H	4.747397	1.410188	1.165756
H	-0.771612	-2.633770	-1.887239
H	-1.972098	-2.886840	-0.619722
H	-1.653137	-1.257837	-1.208180
H	1.299372	-3.232725	1.232340
H	1.063348	-3.789890	-0.433347
H	-0.171853	-4.093140	0.788705
H	-1.990397	0.558192	2.217922
H	-3.014116	1.711682	-1.775884
H	-3.861083	-1.043289	2.234125
H	-4.887496	0.117340	-1.756896
H	-5.314884	-1.277681	0.244631

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	2.083142
S1	C8	1.836248
P2	O3	1.589958
P2	O5	1.483601
P2	O4	1.596007
O3	C6	1.458822
O4	C7	1.452004
C6	C10	1.513071
C6	H19	1.093763
C6	C9	1.511492
C7	C12	1.512440
C7	C11	1.512120
C7	H20	1.092373
C8	H22	1.087789
C8	C13	1.497034
C8	H21	1.090457
C9	H23	1.090422
C9	H24	1.090820
C9	H25	1.091512
C10	H28	1.091059
C10	H26	1.090305
C10	H27	1.090057
C11	H29	1.091557
C11	H31	1.090234
C11	H30	1.090045
C12	H34	1.090459
C12	H32	1.090754
C12	H33	1.091682
C13	C14	1.391145
C13	C15	1.394416
C14	H35	1.083039
C14	C16	1.389816
C15	H36	1.084258
C15	C17	1.385712
C16	C18	1.386668
C16	H37	1.082729
C17	H38	1.082704
C17	C18	1.390284
C18	H39	1.082766

Solvation input


CPCM Dielectric	-0.02301071Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.49044177	Eh
Nuclear Repulsion	1747.70189794	Eh
Electronic Energy	-3221.19233971	Eh
One Electron Energy	-5497.58241733	Eh
Two Electron Energy	2276.39007762	Eh
Potential Energy	-2942.09448032	Eh
Kinetic Energy	1468.60403855	Eh
Virial Ratio	2.00332724
Dispersion correction	-0.021019275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.20224	-6.46310	-0.26086
y	-14.23090	13.18612	-1.04478
z	1.10583	-1.48752	-0.38168
μ [Debye]			2.90399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49044177	Eh
Final Single Point Energy	-1473.51146105
CPCM Dielectric	-0.02301071	Eh
Nuclear Repulsion	1747.70189794	Eh
Dispersion correction	-0.021019275	Eh

Report data

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