Terbufos_CONF608_octanol

Title:	Terbufos_CONF608_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391233
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF608_octanol
S	2.998085	0.580325	0.749439
S	0.476432	0.657036	-0.883199
S	-2.618201	0.400562	-2.060346
P	-1.527961	0.313573	-0.476572
O	-1.462107	-1.083161	0.299365
O	-1.950522	1.295952	0.720828
C	3.389377	-1.191197	0.379661
C	2.409689	-2.133049	1.060131
C	3.414684	-1.430085	-1.124955
C	4.790741	-1.381492	0.956139
C	1.209989	0.686496	0.802504
C	-2.665708	-1.715526	0.791459
C	-2.555237	2.583265	0.503902
C	-2.821832	-3.068569	0.147597
C	-1.577080	3.612533	-0.007012
H	1.406559	-2.069314	0.635509
H	2.748107	-3.162463	0.920495
H	2.343640	-1.949615	2.133615
H	4.112767	-0.757945	-1.625102
H	2.432263	-1.294316	-1.576296
H	3.734305	-2.455317	-1.330310
H	5.508130	-0.677243	0.529349
H	4.803699	-1.263501	2.040226
H	5.146847	-2.387217	0.722817
H	0.779599	-0.098897	1.419765
H	0.982605	1.645646	1.266284
H	-2.556042	-1.798268	1.873103
H	-3.542280	-1.093597	0.595067
H	-3.400485	2.474638	-0.178686
H	-2.947744	2.872335	1.478127
H	-3.695228	-3.569028	0.567781
H	-2.969756	-2.982084	-0.928999
H	-1.954203	-3.703016	0.331568
H	-2.075885	4.581896	-0.045617
H	-0.712443	3.710026	0.650297
H	-1.226858	3.384034	-1.013590

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	C11	1.792031
S1	C7	1.851522
S2	C11	1.838632
S2	P4	2.073862
S3	P4	1.924716
P4	O5	1.599150
P4	O6	1.605426
O5	C12	1.445924
O6	C13	1.438719
C7	C9	1.523672
C7	C8	1.519840
C7	C10	1.527207
C8	H17	1.092574
C8	H18	1.091045
C8	H16	1.091163
C9	H20	1.089630
C9	H21	1.093357
C9	H19	1.090522
C10	H24	1.092123
C10	H23	1.090566
C10	H22	1.092137
C11	H26	1.089387
C11	H25	1.087699
C12	H27	1.090333
C12	H28	1.092586
C12	C14	1.506539
C13	H30	1.089375
C13	C15	1.509045
C13	H29	1.091866
C14	H33	1.090481
C14	H32	1.090147
C14	H31	1.090795
C15	H36	1.089985
C15	H34	1.090854
C15	H35	1.090485

Solvation input


CPCM Dielectric	-0.01728512Eh
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	-2042.20004495	Eh
Nuclear Repulsion	1689.15604005	Eh
Electronic Energy	-3731.35608500	Eh
One Electron Energy	-6173.31300467	Eh
Two Electron Energy	2441.95691967	Eh
Potential Energy	-4079.14659563	Eh
Kinetic Energy	2036.94655069	Eh
Virial Ratio	2.00257910
Dispersion correction	-0.017684562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54483	-9.65176	-0.10693
y	-10.68243	10.18834	-0.49409
z	9.62303	-7.60115	2.02188
μ [Debye]			5.29741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20004495	Eh
Final Single Point Energy	-2042.21772951
CPCM Dielectric	-0.01728512	Eh
Nuclear Repulsion	1689.15604005	Eh
Dispersion correction	-0.017684562	Eh

Report data

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