Cadusafos_CONF20_octanol

Title:	Cadusafos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387031
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_CONF20_octanol
S	1.293643	0.397774	-0.882693
S	-1.778868	-0.469956	-0.582483
P	-0.270019	0.467423	0.488805
O	-0.791983	1.972811	0.603777
O	0.022426	-0.079889	1.837283
C	2.805371	0.864794	0.075362
C	-1.198620	-2.232184	-0.537310
C	3.344780	-0.285301	0.915155
C	-2.244058	-3.085628	0.168958
C	2.623358	2.147311	0.865965
C	-0.920169	-2.696413	-1.953951
C	3.676354	-1.540970	0.127323
C	-2.448592	-2.751365	1.635941
C	-1.084135	2.828042	-0.517919
C	-2.568683	3.065876	-0.633826
H	3.505321	1.058046	-0.743456
H	-0.272259	-2.252762	0.041102
H	2.643157	-0.515192	1.718635
H	4.253914	0.085257	1.399027
H	-3.192869	-3.022433	-0.371896
H	-1.913249	-4.124868	0.077784
H	2.232902	2.954682	0.247190
H	3.592229	2.467084	1.253857
H	1.961947	2.011930	1.721492
H	-1.815682	-2.657656	-2.575917
H	-0.571772	-3.731127	-1.936720
H	-0.147875	-2.092603	-2.429363
H	4.161758	-2.278885	0.767105
H	4.356009	-1.326036	-0.700022
H	2.783580	-2.008163	-0.289484
H	-3.162561	-3.440756	2.087939
H	-2.835841	-1.741561	1.773686
H	-1.515335	-2.829624	2.195967
H	-0.681089	2.406772	-1.441935
H	-0.556037	3.763568	-0.332666
H	-3.116354	2.151628	-0.864447
H	-2.978317	3.493906	0.281193
H	-2.752343	3.772815	-1.443775

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	P3	2.081081
S1	C6	1.849675
S2	C7	1.855849
S2	P3	2.074358
P3	O5	1.484408
P3	O4	1.597454
O4	C14	1.440477
C6	H16	1.094413
C6	C10	1.517574
C6	C8	1.522804
C7	C11	1.516547
C7	C9	1.523195
C7	H17	1.092304
C8	H19	1.094518
C8	C12	1.518988
C8	H18	1.091194
C9	H21	1.094425
C9	C13	1.518422
C9	H20	1.093965
C10	H23	1.091525
C10	H24	1.089825
C10	H22	1.089581
C11	H26	1.091930
C11	H25	1.091003
C11	H27	1.089514
C12	H28	1.090622
C12	H30	1.090432
C12	H29	1.092075
C13	H31	1.090557
C13	H33	1.091202
C13	H32	1.090247
C14	H35	1.090145
C14	C15	1.507940
C14	H34	1.092575
C15	H38	1.090647
C15	H36	1.090403
C15	H37	1.090078

Solvation input


CPCM Dielectric	-0.02227610Eh
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	-1683.32594263	Eh
Nuclear Repulsion	1593.12519720	Eh
Electronic Energy	-3276.45113982	Eh
One Electron Energy	-5484.30913720	Eh
Two Electron Energy	2207.85799738	Eh
Potential Energy	-3361.85886841	Eh
Kinetic Energy	1678.53292578	Eh
Virial Ratio	2.00285548
Dispersion correction	-0.018552189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61672	-4.00469	0.61204
y	-7.01370	7.29536	0.28167
z	-0.66872	-1.02728	-1.69600
μ [Debye]			4.63858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32594263	Eh
Final Single Point Energy	-1683.34449482
CPCM Dielectric	-0.0222761	Eh
Nuclear Repulsion	1593.1251972	Eh
Dispersion correction	-0.018552189	Eh

Report data

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