Disulfoton_CONF1256_octanol

Title:	Disulfoton_CONF1256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384681
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_CONF1256_octanol
S	-0.029817	0.690229	1.303200
S	-3.343205	-1.016889	-1.130530
S	3.232340	0.577988	1.252466
P	1.668879	0.365089	0.149570
O	1.494034	-1.014588	-0.634388
O	1.539960	1.309772	-1.135519
C	-1.421341	0.522646	0.118029
C	-1.893938	-0.909402	-0.042515
C	2.054116	-2.252923	-0.159836
C	1.665359	2.737053	-1.013013
C	-4.683114	-0.566538	0.014914
C	1.371702	-2.789598	1.074794
C	1.756704	3.320510	-2.399094
C	-5.082858	-1.683589	0.957957
H	-1.140314	0.962316	-0.837965
H	-2.206338	1.149969	0.542682
H	-2.124832	-1.361537	0.923106
H	-1.121778	-1.519232	-0.509248
H	1.936786	-2.941983	-0.994856
H	3.123425	-2.118727	0.015366
H	0.799912	3.133581	-0.476257
H	2.560045	2.976812	-0.433240
H	-4.401151	0.333979	0.563446
H	-5.523691	-0.287796	-0.623107
H	1.793429	-3.769175	1.304709
H	1.531342	-2.152325	1.944690
H	0.299323	-2.916054	0.926558
H	0.862574	3.110044	-2.986489
H	1.860535	4.403197	-2.323787
H	2.625947	2.938757	-2.935430
H	-5.436889	-2.556190	0.409125
H	-4.254107	-1.998016	1.593329
H	-5.889515	-1.351460	1.615057

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	1.835498
S1	P4	2.078977
S2	C8	1.815408
S2	C11	1.819399
S3	P4	1.925127
P4	O5	1.596455
P4	O6	1.600156
O5	C9	1.439571
O6	C10	1.438007
C7	C8	1.516537
C7	H16	1.090910
C7	H15	1.089133
C8	H17	1.090945
C8	H18	1.089019
C9	H20	1.091845
C9	H19	1.088957
C9	C12	1.509311
C10	H21	1.092859
C10	H22	1.092742
C10	C13	1.506647
C11	H24	1.091484
C11	H23	1.091477
C11	C14	1.515562
C12	H26	1.090101
C12	H25	1.091002
C12	H27	1.089937
C13	H29	1.090258
C13	H30	1.090401
C13	H28	1.090320
C14	H32	1.090592
C14	H33	1.092147
C14	H31	1.089948

Solvation input


CPCM Dielectric	-0.01950486Eh
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	-2002.88635777	Eh
Nuclear Repulsion	1512.21431519	Eh
Electronic Energy	-3515.10067297	Eh
One Electron Energy	-5767.30939954	Eh
Two Electron Energy	2252.20872658	Eh
Potential Energy	-4000.72866046	Eh
Kinetic Energy	1997.84230269	Eh
Virial Ratio	2.00252475
Dispersion correction	-0.015064749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.60922	13.97180	-1.63742
y	-4.08559	4.07922	-0.00638
z	-2.48399	2.32091	-0.16308
μ [Debye]			4.18261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88635777	Eh
Final Single Point Energy	-2002.90142252
CPCM Dielectric	-0.01950486	Eh
Nuclear Repulsion	1512.21431519	Eh
Dispersion correction	-0.015064749	Eh

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