Cadusafos_CONF893_octanol

Title:	Cadusafos_CONF893_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386975
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_CONF893_octanol
S	1.460898	1.278685	-0.553143
S	-0.880395	-0.847895	-1.378499
P	-0.292246	0.416583	0.156244
O	-1.344297	1.618093	0.022053
O	-0.171602	-0.190523	1.509684
C	2.745315	0.204147	0.237653
C	-2.162461	-1.936220	-0.599289
C	4.047039	1.000865	0.188196
C	-1.501969	-3.046474	0.211569
C	2.827591	-1.145671	-0.445423
C	-3.235568	-1.160640	0.143812
C	5.201262	0.270338	0.859572
C	-2.494890	-4.094548	0.695172
C	-1.354477	2.697906	0.983110
C	-2.773893	3.175006	1.148285
H	2.445337	0.081737	1.279498
H	-2.614496	-2.378203	-1.492627
H	3.892827	1.962169	0.684623
H	4.307906	1.221607	-0.851022
H	-0.744424	-3.528492	-0.410574
H	-0.976006	-2.615245	1.064821
H	3.556520	-1.779909	0.061208
H	3.130920	-1.046483	-1.488610
H	1.874931	-1.673884	-0.418039
H	-4.070541	-1.823560	0.375203
H	-3.630120	-0.342915	-0.457690
H	-2.871438	-0.754827	1.087687
H	4.945785	-0.031582	1.877180
H	6.074844	0.919656	0.919684
H	5.499620	-0.623169	0.310970
H	-1.967433	-4.925608	1.164851
H	-3.081977	-4.504345	-0.129345
H	-3.190268	-3.696302	1.434635
H	-0.711584	3.496150	0.607989
H	-0.950442	2.361836	1.940012
H	-3.197957	3.512030	0.201806
H	-3.413189	2.392498	1.559188
H	-2.789392	4.018359	1.840131

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	1.851950
S1	P3	2.078452
S2	P3	2.073707
S2	C7	1.853460
P3	O5	1.488265
P3	O4	1.602637
O4	C14	1.445590
C6	C8	1.526988
C6	H16	1.091060
C6	C10	1.515048
C7	C11	1.518316
C7	C9	1.525255
C7	H17	1.094412
C8	H19	1.093962
C8	C12	1.522053
C8	H18	1.092852
C9	H21	1.091162
C9	C13	1.522571
C9	H20	1.092373
C10	H22	1.090995
C10	H23	1.090911
C10	H24	1.089642
C11	H27	1.090034
C11	H26	1.089105
C11	H25	1.090956
C12	H29	1.090125
C12	H28	1.091765
C12	H30	1.090108
C13	H31	1.090628
C13	H33	1.090393
C13	H32	1.091986
C14	C15	1.506535
C14	H35	1.091718
C14	H34	1.091431
C15	H38	1.090933
C15	H37	1.090807
C15	H36	1.090522

Solvation input


CPCM Dielectric	-0.01876127Eh
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	-1683.32654207	Eh
Nuclear Repulsion	1554.11715566	Eh
Electronic Energy	-3237.44369772	Eh
One Electron Energy	-5406.44317713	Eh
Two Electron Energy	2168.99947941	Eh
Potential Energy	-3361.84529101	Eh
Kinetic Energy	1678.51874895	Eh
Virial Ratio	2.00286431
Dispersion correction	-0.017493014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.46195	-1.50919	-0.04724
y	-8.85026	8.90609	0.05583
z	8.89957	-8.88634	0.01323
μ [Debye]			0.18891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32654207	Eh
Final Single Point Energy	-1683.34403508
CPCM Dielectric	-0.01876127	Eh
Nuclear Repulsion	1554.11715566	Eh
Dispersion correction	-0.017493014	Eh

Report data

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