Cadusafos_CONF1068_octanol

Title:	Cadusafos_CONF1068_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387050
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_CONF1068_octanol
S	1.595079	1.140371	-0.554153
S	-0.637637	-1.262524	-0.808646
P	-0.210619	0.477005	0.227467
O	-1.270187	1.497399	-0.405814
O	-0.237439	0.363605	1.710500
C	2.813071	0.398208	0.627908
C	-2.176990	-1.808660	0.074639
C	4.107436	1.188197	0.442735
C	-3.080670	-2.451177	-0.973836
C	2.971587	-1.090261	0.391488
C	-1.814152	-2.726517	1.225950
C	5.200690	0.747257	1.406571
C	-4.405697	-2.922804	-0.391155
C	-1.450761	2.824980	0.134920
C	-2.924850	3.134381	0.162665
H	2.424084	0.583559	1.630250
H	-2.669852	-0.910204	0.453144
H	3.901216	2.249770	0.597156
H	4.462205	1.082529	-0.586751
H	-3.273165	-1.724284	-1.765661
H	-2.565062	-3.295464	-1.441552
H	3.664039	-1.516542	1.119064
H	3.359930	-1.295442	-0.607240
H	2.027791	-1.622942	0.503541
H	-1.357745	-3.651240	0.869169
H	-2.705996	-2.989247	1.797712
H	-1.118858	-2.246192	1.912169
H	6.058014	1.417452	1.337736
H	5.559366	-0.259377	1.191886
H	4.852060	0.765157	2.440955
H	-4.281247	-3.768942	0.284824
H	-5.079225	-3.241206	-1.187670
H	-4.904893	-2.124065	0.161413
H	-0.913575	3.523189	-0.508729
H	-1.024518	2.896135	1.137567
H	-3.368053	3.061773	-0.831134
H	-3.460638	2.462408	0.833738
H	-3.073220	4.154150	0.519380

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	2.076422
S1	C6	1.852452
S2	P3	2.069260
S2	C7	1.856896
P3	O5	1.487604
P3	O4	1.601541
O4	C14	1.444808
C6	H16	1.091034
C6	C10	1.515441
C6	C8	1.527662
C7	H17	1.092429
C7	C9	1.526029
C7	C11	1.516453
C8	H18	1.092387
C8	H19	1.094015
C8	C12	1.522699
C9	H21	1.094272
C9	C13	1.522382
C9	H20	1.091977
C10	H24	1.089521
C10	H23	1.091039
C10	H22	1.091133
C11	H25	1.091198
C11	H26	1.091478
C11	H27	1.088597
C12	H28	1.090369
C12	H30	1.091702
C12	H29	1.089977
C13	H33	1.092022
C13	H31	1.090131
C13	H32	1.090622
C14	H35	1.091809
C14	C15	1.506465
C14	H34	1.091031
C15	H38	1.090499
C15	H37	1.090392
C15	H36	1.090567

Solvation input


CPCM Dielectric	-0.01967999Eh
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	-1683.32801878	Eh
Nuclear Repulsion	1535.41678447	Eh
Electronic Energy	-3218.74480325	Eh
One Electron Energy	-5368.90233304	Eh
Two Electron Energy	2150.15752978	Eh
Potential Energy	-3361.84748160	Eh
Kinetic Energy	1678.51946282	Eh
Virial Ratio	2.00286476
Dispersion correction	-0.016396433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17127	1.98969	-0.18158
y	-6.56965	6.73364	0.16399
z	6.70615	-6.89510	-0.18895
μ [Debye]			0.78576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32801878	Eh
Final Single Point Energy	-1683.34441521
CPCM Dielectric	-0.01967999	Eh
Nuclear Repulsion	1535.41678447	Eh
Dispersion correction	-0.016396433	Eh

Report data

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