Disulfoton_CONF861_octanol

Title:	Disulfoton_CONF861_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384572
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_CONF861_octanol
S	-0.501708	0.323577	-1.588839
S	-3.328464	-0.809435	1.650048
S	1.016721	1.692253	1.140039
P	1.184179	0.526792	-0.388980
O	1.570887	-0.992334	-0.083926
O	2.296071	0.913880	-1.474663
C	-1.841821	0.390318	-0.345233
C	-1.881164	-0.826625	0.557666
C	2.614555	-1.351423	0.846287
C	2.474976	2.276375	-1.912242
C	-4.629360	-1.395930	0.523784
C	2.226628	-2.639753	1.522884
C	3.670882	2.900300	-1.240321
C	-4.543969	-2.874684	0.204067
H	-2.747899	0.469350	-0.948001
H	-1.739850	1.311626	0.227331
H	-1.014747	-0.841397	1.219899
H	-1.859921	-1.751452	-0.019827
H	3.544922	-1.460546	0.286810
H	2.752822	-0.556127	1.582110
H	2.611512	2.225916	-2.991916
H	1.573285	2.863189	-1.723435
H	-5.567388	-1.169254	1.033851
H	-4.620130	-0.793450	-0.386495
H	2.069826	-3.442849	0.802121
H	3.027070	-2.948500	2.195764
H	1.318823	-2.520247	2.114943
H	3.814620	3.910346	-1.628352
H	3.530899	2.970847	-0.161344
H	4.580916	2.333577	-1.439831
H	-3.616198	-3.128771	-0.309782
H	-4.605104	-3.479645	1.108576
H	-5.367412	-3.165846	-0.451331

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	P4	2.079224
S1	C7	1.829457
S2	C8	1.813359
S2	C11	1.817905
S3	P4	1.929829
P4	O6	1.601514
P4	O5	1.596980
O5	C9	1.443428
O6	C10	1.442177
C7	C8	1.515825
C7	H16	1.089512
C7	H15	1.091124
C8	H17	1.090619
C8	H18	1.090529
C9	C12	1.506010
C9	H19	1.091103
C9	H20	1.092268
C10	H21	1.089442
C10	H22	1.092266
C10	C13	1.506968
C11	H23	1.091534
C11	C14	1.515330
C11	H24	1.091639
C12	H27	1.090379
C12	H26	1.090321
C12	H25	1.090435
C13	H28	1.091523
C13	H30	1.090477
C13	H29	1.090304
C14	H31	1.090578
C14	H33	1.091962
C14	H32	1.089886

Solvation input


CPCM Dielectric	-0.01719944Eh
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	-2002.88574534	Eh
Nuclear Repulsion	1510.00163835	Eh
Electronic Energy	-3512.88738369	Eh
One Electron Energy	-5763.42668485	Eh
Two Electron Energy	2250.53930116	Eh
Potential Energy	-4000.73844812	Eh
Kinetic Energy	1997.85270278	Eh
Virial Ratio	2.00251923
Dispersion correction	-0.014423885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04991	2.21264	0.16273
y	-9.24795	8.67411	-0.57384
z	0.52769	-1.62855	-1.10087
μ [Debye]			3.18251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88574534	Eh
Final Single Point Energy	-2002.90016922
CPCM Dielectric	-0.01719944	Eh
Nuclear Repulsion	1510.00163835	Eh
Dispersion correction	-0.014423885	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License