Cadusafos_CONF1038_octanol

Title:	Cadusafos_CONF1038_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387054
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_CONF1038_octanol
S	1.303141	1.250847	-1.202144
S	-0.584298	-1.363993	-1.019672
P	-0.206063	0.420402	-0.031408
O	-1.457506	1.335974	-0.434101
O	0.084181	0.341856	1.424852
C	2.890604	0.764587	-0.387567
C	-2.200205	-2.007218	-0.375112
C	3.020418	-0.746593	-0.235418
C	-2.347309	-1.970298	1.138988
C	3.135395	1.553522	0.885403
C	-3.367961	-1.359021	-1.096305
C	4.428560	-1.175426	0.153301
C	-1.302547	-2.762967	1.903397
C	-1.650329	2.619178	0.201095
C	-2.536813	2.509188	1.417141
H	3.604362	1.094939	-1.148391
H	-2.131111	-3.052872	-0.689919
H	2.748884	-1.224238	-1.178881
H	2.312773	-1.105984	0.515266
H	-2.380511	-0.934885	1.486894
H	-3.336877	-2.383011	1.357164
H	4.161432	1.403776	1.225361
H	2.468651	1.244296	1.688427
H	3.001966	2.622288	0.721437
H	-4.288247	-1.888689	-0.840925
H	-3.249739	-1.404541	-2.178382
H	-3.495692	-0.315976	-0.811200
H	5.169907	-0.798997	-0.554511
H	4.503382	-2.263234	0.158545
H	4.708474	-0.827370	1.147704
H	-1.313616	-3.813885	1.608673
H	-1.498638	-2.720683	2.975183
H	-0.294435	-2.384367	1.739542
H	-2.110160	3.248495	-0.559822
H	-0.687518	3.069946	0.455395
H	-3.491538	2.043395	1.173213
H	-2.064115	1.939233	2.215507
H	-2.743935	3.509094	1.799924

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	1.849330
S1	P3	2.082777
S2	P3	2.074558
S2	C7	1.854818
P3	O5	1.486978
P3	O4	1.602043
O4	C14	1.444738
C6	H16	1.094274
C6	C10	1.517496
C6	C8	1.524358
C7	C11	1.517871
C7	C9	1.521677
C7	H17	1.094198
C8	C12	1.522453
C8	H18	1.091787
C8	H19	1.092451
C9	H21	1.094156
C9	C13	1.517950
C9	H20	1.092804
C10	H24	1.089472
C10	H22	1.091214
C10	H23	1.088584
C11	H27	1.088826
C11	H26	1.089467
C11	H25	1.092105
C12	H29	1.090391
C12	H30	1.090106
C12	H28	1.091921
C13	H31	1.091519
C13	H32	1.090397
C13	H33	1.089255
C14	H35	1.093099
C14	H34	1.089256
C14	C15	1.508880
C15	H36	1.089938
C15	H38	1.090520
C15	H37	1.088890

Solvation input


CPCM Dielectric	-0.01910212Eh
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	-1683.32341127	Eh
Nuclear Repulsion	1593.14333809	Eh
Electronic Energy	-3276.46674936	Eh
One Electron Energy	-5484.68133017	Eh
Two Electron Energy	2208.21458081	Eh
Potential Energy	-3361.85160073	Eh
Kinetic Energy	1678.52818946	Eh
Virial Ratio	2.00285680
Dispersion correction	-0.019195275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13457	-0.55717	-0.42260
y	-5.01009	5.14404	0.13395
z	11.70207	-11.95945	-0.25738
μ [Debye]			1.30298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32341127	Eh
Final Single Point Energy	-1683.34260654
CPCM Dielectric	-0.01910212	Eh
Nuclear Repulsion	1593.14333809	Eh
Dispersion correction	-0.019195275	Eh

Report data

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