Disulfoton_CONF533_octanol

Title:	Disulfoton_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384612
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF533_octanol
S	0.034271	-0.951770	-1.067414
S	-3.721889	0.112671	1.052094
S	1.140439	-0.388581	2.096118
P	1.348797	0.031263	0.231368
O	2.746563	-0.303264	-0.473693
O	1.220561	1.598109	-0.028737
C	-1.481153	-1.057538	-0.052010
C	-2.155838	0.283454	0.153998
C	3.333654	-1.619295	-0.408150
C	1.341760	2.210769	-1.330297
C	-4.824156	-0.486112	-0.263440
C	4.420152	-1.674009	0.633697
C	2.648437	2.953705	-1.447528
C	-5.224368	0.578917	-1.264412
H	-1.227408	-1.529076	0.896953
H	-2.120416	-1.744658	-0.608117
H	-2.320157	0.796117	-0.794715
H	-1.535753	0.937182	0.769113
H	2.567014	-2.371888	-0.210974
H	3.732342	-1.813190	-1.402866
H	1.240055	1.467392	-2.124026
H	0.496164	2.892947	-1.416860
H	-4.364313	-1.342482	-0.759566
H	-5.703469	-0.869434	0.257125
H	4.895474	-2.654995	0.601105
H	5.189472	-0.924961	0.448830
H	4.021877	-1.526494	1.636267
H	2.683576	3.461028	-2.412581
H	2.748800	3.712035	-0.670702
H	3.504950	2.282536	-1.392168
H	-5.894748	0.156457	-2.015628
H	-5.744622	1.403544	-0.777851
H	-4.362628	0.988349	-1.792603

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	C7	1.827222
S1	P4	2.093124
S2	C11	1.817736
S2	C8	1.813356
S3	P4	1.922752
P4	O6	1.593457
P4	O5	1.600865
O5	C9	1.442536
O6	C10	1.443641
C7	H15	1.089617
C7	H16	1.090892
C7	C8	1.515222
C8	H17	1.090816
C8	H18	1.090978
C9	H20	1.089040
C9	H19	1.092251
C9	C12	1.506292
C10	C13	1.507681
C10	H21	1.092227
C10	H22	1.089905
C11	H23	1.091314
C11	H24	1.091382
C11	C14	1.515388
C12	H26	1.089542
C12	H25	1.090563
C12	H27	1.088821
C13	H30	1.089563
C13	H28	1.090843
C13	H29	1.090227
C14	H31	1.091882
C14	H33	1.090512
C14	H32	1.089686

Solvation input


CPCM Dielectric	-0.01944291Eh
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	-2002.88535223	Eh
Nuclear Repulsion	1511.20037883	Eh
Electronic Energy	-3514.08573106	Eh
One Electron Energy	-5765.64992411	Eh
Two Electron Energy	2251.56419305	Eh
Potential Energy	-4000.73869847	Eh
Kinetic Energy	1997.85334624	Eh
Virial Ratio	2.00251871
Dispersion correction	-0.014603837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01123	3.03163	0.02039
y	3.14411	-3.45681	-0.31270
z	-11.69693	9.04903	-2.64790
μ [Debye]			6.77740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88535223	Eh
Final Single Point Energy	-2002.89995607
CPCM Dielectric	-0.01944291	Eh
Nuclear Repulsion	1511.20037883	Eh
Dispersion correction	-0.014603837	Eh

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