Disulfoton_CONF611_octanol

Title:	Disulfoton_CONF611_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384603
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_CONF611_octanol
S	-0.005347	0.052113	-1.383805
S	-3.117949	-1.298897	1.508535
S	0.834036	1.773151	1.445582
P	1.416878	0.577225	0.058184
O	1.980434	-0.785955	0.671189
O	2.625095	1.045421	-0.880589
C	-1.530341	-0.028888	-0.380749
C	-1.591578	-1.237396	0.530772
C	2.553373	-1.837073	-0.132806
C	2.898038	2.424074	-1.200025
C	-4.379247	-1.614942	0.230545
C	2.211014	-3.164768	0.492824
C	1.940185	2.993503	-2.217481
C	-5.157804	-0.380156	-0.183902
H	-2.324365	-0.059346	-1.127476
H	-1.629728	0.901985	0.176942
H	-0.790183	-1.207644	1.270449
H	-1.478799	-2.162060	-0.037353
H	2.173168	-1.794296	-1.156540
H	3.633275	-1.685576	-0.168946
H	2.889496	3.015072	-0.281766
H	3.916207	2.420198	-1.585965
H	-3.888115	-2.084158	-0.624044
H	-5.057930	-2.361854	0.645381
H	2.684264	-3.962322	-0.080831
H	2.572848	-3.232495	1.519222
H	1.134840	-3.341566	0.488952
H	0.927655	3.083026	-1.824782
H	2.277760	3.994750	-2.488372
H	1.912264	2.393532	-3.127180
H	-5.669959	0.067812	0.667859
H	-4.513667	0.381485	-0.622820
H	-5.916091	-0.644443	-0.924184

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	1.827099
S1	P4	2.092319
S2	C8	1.813729
S2	C11	1.823188
S3	P4	1.922191
P4	O6	1.600091
P4	O5	1.597382
O5	C9	1.442053
O6	C10	1.441257
C7	H16	1.089689
C7	H15	1.090414
C7	C8	1.514963
C8	H17	1.090982
C8	H18	1.091095
C9	H19	1.092894
C9	H20	1.091076
C9	C12	1.507115
C10	H22	1.088868
C10	H21	1.092040
C10	C13	1.508956
C11	C14	1.517437
C11	H23	1.091649
C11	H24	1.091136
C12	H27	1.090607
C12	H26	1.090414
C12	H25	1.090476
C13	H28	1.089699
C13	H29	1.090795
C13	H30	1.090090
C14	H31	1.090172
C14	H32	1.089797
C14	H33	1.092183

Solvation input


CPCM Dielectric	-0.01923942Eh
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	-2002.88401566	Eh
Nuclear Repulsion	1520.98291192	Eh
Electronic Energy	-3523.86692758	Eh
One Electron Energy	-5785.23303713	Eh
Two Electron Energy	2261.36610955	Eh
Potential Energy	-4000.72640798	Eh
Kinetic Energy	1997.84239232	Eh
Virial Ratio	2.00252353
Dispersion correction	-0.015167374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85293	8.04445	0.19153
y	-6.31842	5.41360	-0.90483
z	-9.12054	6.84053	-2.28001
μ [Debye]			6.25398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88401566	Eh
Final Single Point Energy	-2002.89918304
CPCM Dielectric	-0.01923942	Eh
Nuclear Repulsion	1520.98291192	Eh
Dispersion correction	-0.015167374	Eh

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