Cadusafos_CONF528_octanol

Title:	Cadusafos_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387008
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_CONF528_octanol
S	1.134722	0.724082	1.250539
S	-0.903434	-0.878322	-0.991502
P	-0.743038	0.688649	0.360166
O	-0.772577	1.884797	-0.704214
O	-1.763671	0.708141	1.440225
C	2.287829	0.784367	-0.196356
C	-1.671969	-2.166042	0.100317
C	3.406423	-0.229920	0.014014
C	-2.285383	-3.220238	-0.818349
C	2.817843	2.195220	-0.370498
C	-0.687343	-2.728732	1.105457
C	2.955452	-1.679384	0.009908
C	-1.298566	-4.036358	-1.638729
C	-0.849388	3.250046	-0.232745
C	-2.281084	3.725874	-0.186427
H	1.715183	0.493169	-1.080532
H	-2.485694	-1.662804	0.623223
H	3.942051	-0.000908	0.940345
H	4.126362	-0.073820	-0.795145
H	-2.860176	-3.891111	-0.172675
H	-3.011857	-2.739453	-1.478325
H	3.388163	2.517511	0.501866
H	2.019412	2.916552	-0.536689
H	3.482296	2.232215	-1.236293
H	-1.171114	-3.522542	1.679609
H	-0.356858	-1.971692	1.815645
H	0.196488	-3.149036	0.627558
H	2.285545	-1.897436	0.841792
H	3.813030	-2.348188	0.093591
H	2.431136	-1.928864	-0.914296
H	-0.684729	-3.412534	-2.292313
H	-1.832787	-4.740168	-2.277933
H	-0.625053	-4.618702	-1.008524
H	-0.263134	3.838592	-0.937715
H	-0.371147	3.347061	0.746476
H	-2.871365	3.164058	0.537594
H	-2.299640	4.775808	0.111768
H	-2.759034	3.646527	-1.163709

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	1.851160
S1	P3	2.078461
S2	P3	2.075604
S2	C7	1.854976
P3	O5	1.486136
P3	O4	1.601420
O4	C14	1.446405
C6	H16	1.092926
C6	C10	1.517151
C6	C8	1.524561
C7	H17	1.090334
C7	C9	1.526942
C7	C11	1.515393
C8	H19	1.094266
C8	C12	1.518004
C8	H18	1.094273
C9	H20	1.094236
C9	C13	1.520817
C9	H21	1.092926
C10	H24	1.092002
C10	H23	1.088775
C10	H22	1.090942
C11	H25	1.092620
C11	H26	1.089356
C11	H27	1.089128
C12	H29	1.090753
C12	H30	1.091467
C12	H28	1.090116
C13	H33	1.090827
C13	H31	1.092302
C13	H32	1.090561
C14	C15	1.509408
C14	H34	1.089524
C14	H35	1.094075
C15	H37	1.091616
C15	H36	1.090080
C15	H38	1.090785

Solvation input


CPCM Dielectric	-0.02098390Eh
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	-1683.32636388	Eh
Nuclear Repulsion	1586.09937784	Eh
Electronic Energy	-3269.42574172	Eh
One Electron Energy	-5469.99047023	Eh
Two Electron Energy	2200.56472851	Eh
Potential Energy	-3361.85007210	Eh
Kinetic Energy	1678.52370822	Eh
Virial Ratio	2.00286124
Dispersion correction	-0.018976981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.71573	-6.43249	1.28324
y	-8.99935	8.92295	-0.07640
z	-5.30223	4.20081	-1.10142
μ [Debye]			4.30282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32636388	Eh
Final Single Point Energy	-1683.34534086
CPCM Dielectric	-0.0209839	Eh
Nuclear Repulsion	1586.09937784	Eh
Dispersion correction	-0.018976981	Eh

Report data

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