Disulfoton_CONF181_octanol

Title:	Disulfoton_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384667
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_CONF181_octanol
S	0.379726	-1.458932	-1.131014
S	-3.775522	-1.080013	0.385171
S	0.603434	0.793002	1.461876
P	1.270722	0.195580	-0.248530
O	2.807940	-0.253029	-0.294147
O	1.184205	1.269023	-1.431609
C	-1.394661	-1.004427	-1.019335
C	-2.032781	-1.552408	0.240300
C	3.512332	-0.771474	0.851115
C	1.369994	2.681322	-1.206211
C	-3.612758	0.690225	0.775566
C	3.138406	-2.198065	1.166846
C	2.788483	3.038273	-0.836851
C	-4.925364	1.217909	1.319238
H	-1.859348	-1.428385	-1.909278
H	-1.486023	0.078770	-1.094239
H	-1.494803	-1.219336	1.128469
H	-2.011130	-2.643204	0.232189
H	4.565399	-0.696213	0.584256
H	3.337221	-0.120919	1.709984
H	1.086859	3.146419	-2.149373
H	0.668185	3.019212	-0.441100
H	-2.817077	0.810252	1.511957
H	-3.323026	1.244885	-0.117472
H	3.771745	-2.555508	1.980039
H	2.102478	-2.289188	1.494346
H	3.293500	-2.855229	0.311128
H	3.502604	2.664156	-1.570584
H	2.880541	4.124651	-0.807123
H	3.066353	2.660994	0.147686
H	-4.836703	2.283954	1.532053
H	-5.739645	1.093693	0.605133
H	-5.205697	0.713964	2.243685

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	1.835074
S1	P4	2.076069
S2	C11	1.820067
S2	C8	1.811433
S3	P4	1.930719
P4	O6	1.599825
P4	O5	1.601989
O5	C9	1.441034
O6	C10	1.442189
C7	H16	1.089621
C7	H15	1.089804
C7	C8	1.514649
C8	H18	1.091041
C8	H17	1.090505
C9	C12	1.508200
C9	H19	1.088957
C9	H20	1.091578
C10	H22	1.091833
C10	C13	1.508626
C10	H21	1.089052
C11	C14	1.515574
C11	H24	1.090463
C11	H23	1.090773
C12	H26	1.090278
C12	H25	1.090948
C12	H27	1.090033
C13	H29	1.090677
C13	H30	1.090351
C13	H28	1.090090
C14	H32	1.090151
C14	H31	1.090689
C14	H33	1.089564

Solvation input


CPCM Dielectric	-0.01578944Eh
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	-2002.88393955	Eh
Nuclear Repulsion	1529.71882392	Eh
Electronic Energy	-3532.60276347	Eh
One Electron Energy	-5802.78737955	Eh
Two Electron Energy	2270.18461608	Eh
Potential Energy	-4000.74358105	Eh
Kinetic Energy	1997.85964151	Eh
Virial Ratio	2.00251484
Dispersion correction	-0.015132575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42113	2.37209	0.95097
y	7.44718	-6.66513	0.78205
z	4.70628	-4.95222	-0.24594
μ [Debye]			3.19138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88393955	Eh
Final Single Point Energy	-2002.89907212
CPCM Dielectric	-0.01578944	Eh
Nuclear Repulsion	1529.71882392	Eh
Dispersion correction	-0.015132575	Eh

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