Cadusafos_CONF141_octanol

Title:	Cadusafos_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387037
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF141_octanol
S	1.450968	1.326797	-0.772972
S	-0.334453	-1.453946	-0.700287
P	-0.311914	0.513093	-0.019620
O	-1.369073	1.243589	-0.977882
O	-0.556180	0.659465	1.440601
C	2.751217	0.950352	0.489786
C	-1.202477	-2.378157	0.649196
C	2.912547	-0.532889	0.791599
C	-2.687977	-2.545851	0.368496
C	2.581436	1.799683	1.736360
C	-0.490671	-3.716024	0.773865
C	3.347219	-1.372219	-0.396171
C	-3.485083	-1.255030	0.315514
C	-2.112593	2.405501	-0.547783
C	-1.273552	3.656967	-0.454116
H	3.643275	1.292936	-0.043947
H	-1.057334	-1.804057	1.565223
H	1.993039	-0.929128	1.229711
H	3.669462	-0.607301	1.578512
H	-2.821624	-3.109124	-0.559302
H	-3.085259	-3.178266	1.168958
H	1.713526	1.499872	2.320521
H	2.480692	2.856794	1.491973
H	3.464049	1.687908	2.369534
H	-0.555635	-4.298134	-0.146918
H	-0.958458	-4.302205	1.566976
H	0.562116	-3.592183	1.026210
H	3.455440	-2.419025	-0.109481
H	4.310688	-1.034881	-0.783366
H	2.625912	-1.329748	-1.211726
H	-4.552338	-1.469086	0.247379
H	-3.223633	-0.651001	-0.553060
H	-3.328614	-0.650558	1.210708
H	-2.603197	2.193060	0.403728
H	-2.890980	2.522118	-1.300291
H	-1.932216	4.499980	-0.239573
H	-0.535916	3.604372	0.346767
H	-0.757008	3.868687	-1.390406

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	C6	1.851193
S1	P3	2.082644
S2	P3	2.081600
S2	C7	1.851685
P3	O5	1.487728
P3	O4	1.602958
O4	C14	1.444938
C6	C8	1.522210
C6	H16	1.094533
C6	C10	1.517938
C7	C9	1.521060
C7	H17	1.090762
C7	C11	1.520559
C8	H18	1.092905
C8	H19	1.094390
C8	C12	1.517963
C9	H21	1.094770
C9	H20	1.093594
C9	C13	1.518026
C10	H23	1.089660
C10	H24	1.091975
C10	H22	1.088301
C11	H27	1.089667
C11	H26	1.091539
C11	H25	1.091290
C12	H28	1.090736
C12	H29	1.091783
C12	H30	1.089595
C13	H32	1.089783
C13	H31	1.090640
C13	H33	1.091440
C14	C15	1.509613
C14	H35	1.088923
C14	H34	1.091420
C15	H37	1.090086
C15	H36	1.091118
C15	H38	1.090083

Solvation input


CPCM Dielectric	-0.01782560Eh
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	-1683.32347951	Eh
Nuclear Repulsion	1603.83760447	Eh
Electronic Energy	-3287.16108397	Eh
One Electron Energy	-5505.96637963	Eh
Two Electron Energy	2218.80529566	Eh
Potential Energy	-3361.84901871	Eh
Kinetic Energy	1678.52553920	Eh
Virial Ratio	2.00285843
Dispersion correction	-0.019640742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06824	0.20877	0.14053
y	-5.52026	5.31035	-0.20991
z	8.51036	-8.29327	0.21709
μ [Debye]			0.84661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32347951	Eh
Final Single Point Energy	-1683.34312025
CPCM Dielectric	-0.0178256	Eh
Nuclear Repulsion	1603.83760447	Eh
Dispersion correction	-0.019640742	Eh

Report data

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